(3S)-3-[(2S)-2-[(2S)-2-amino-4-methylpentanamido]-4-carbamoylbutanamido]-3-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-[({[(2S)-1-[(2S)-2-{[(1S)-1-{[(2S)-1-[(2S)-2-{[(1S)-4-carbamimidamido-1-{[(1S)-2-carboxy-1-{[(1S)-1-[({[(1S)-1-carboxy-2-hydroxyethyl]carbamoyl}methyl)carbamoyl]ethyl]carbamoyl}ethyl]carbamoyl}butyl]carbamoyl}pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamoyl}-3-methylbutyl]carbamoyl}pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamoyl}methyl)carbamoyl]-3-methylbutyl]carbamoyl}ethyl]carbamoyl}-2-methylpropyl]carbamoyl}-2-phenylethyl]carbamoyl}-2-carbamoylethyl]carbamoyl}-2-(1H-imidazol-4-yl)ethyl]carbamoyl}-2-methylpropyl]carbamoyl}propanoic acid

• ChemBase ID: 131268
• Molecular Formular: C95H150N28O29
• Molecular Mass: 2148.3777
• Monoisotopic Mass: 2147.11235092
• SMILES: C[C@@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CC(C)C)N
• Canonical SMILES: OC[C@@H](C(=O)O)NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](C(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](C(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)N)CCC(=O)N)CC(=O)O)Cc1nc[nH]c1)CC(=O)N)Cc1ccccc1)C)CC(C)C)C)CC(C)C)C)CCCNC(=N)N)CC(=O)O)C
• InChI: InChI=1S/C95H150N28O29/c1-44(2)31-55(96)78(135)111-57(26-27-68(97)125)81(138)117-64(38-73(131)132)87(144)121-75(48(9)10)91(148)119-61(35-54-39-101-43-105-54)84(141)115-62(36-69(98)126)85(142)114-60(34-53-21-16-15-17-22-53)86(143)120-74(47(7)8)90(147)108-50(12)77(134)113-58(32-45(3)4)79(136)104-40-70(127)106-51(13)92(149)122-29-20-25-67(122)89(146)118-59(33-46(5)6)82(139)109-52(14)93(150)123-30-19-24-66(123)88(145)112-56(23-18-28-102-95(99)100)80(137)116-63(37-72(129)130)83(140)107-49(11)76(133)103-41-71(128)110-65(42-124)94(151)152/h15-17,21-22,39,43-52,55-67,74-75,124H,18-20,23-38,40-42,96H2,1-14H3,(H2,97,125)(H2,98,126)(H,101,105)(H,103,133)(H,104,136)(H,106,127)(H,107,140)(H,108,147)(H,109,139)(H,110,128)(H,111,135)(H,112,145)(H,113,134)(H,114,142)(H,115,141)(H,116,137)(H,117,138)(H,118,146)(H,119,148)(H,120,143)(H,121,144)(H,129,130)(H,131,132)(H,151,152)(H4,99,100,102)/t49-,50-,51-,52-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,74-,75-/m0/s1
• InChIKey: INPISQDTARSRTN-DDIUPCTASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-3-[(2S)-2-[(2S)-2-amino-4-methylpentanamido]-4-carbamoylbutanamido]-3-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-[({[(2S)-1-[(2S)-2-{[(1S)-1-{[(2S)-1-[(2S)-2-{[(1S)-4-carbamimidamido-1-{[(1S)-2-carboxy-1-{[(1S)-1-[({[(1S)-1-carboxy-2-hydroxyethyl]carbamoyl}methyl)carbamoyl]ethyl]carbamoyl}ethyl]carbamoyl}butyl]carbamoyl}pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamoyl}-3-methylbutyl]carbamoyl}pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamoyl}methyl)carbamoyl]-3-methylbutyl]carbamoyl}ethyl]carbamoyl}-2-methylpropyl]carbamoyl}-2-phenylethyl]carbamoyl}-2-carbamoylethyl]carbamoyl}-2-(1H-imidazol-4-yl)ethyl]carbamoyl}-2-methylpropyl]carbamoyl}propanoic acid
• IUPAC Traditional name: (3S)-3-[(2S)-2-[(2S)-2-amino-4-methylpentanamido]-4-carbamoylbutanamido]-3-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-[({[(2S)-1-[(2S)-2-{[(1S)-1-{[(2S)-1-[(2S)-2-{[(1S)-4-carbamimidamido-1-{[(1S)-2-carboxy-1-{[(1S)-1-[({[(1S)-1-carboxy-2-hydroxyethyl]carbamoyl}methyl)carbamoyl]ethyl]carbamoyl}ethyl]carbamoyl}butyl]carbamoyl}pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamoyl}-3-methylbutyl]carbamoyl}pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamoyl}methyl)carbamoyl]-3-methylbutyl]carbamoyl}ethyl]carbamoyl}-2-methylpropyl]carbamoyl}-2-phenylethyl]carbamoyl}-2-carbamoylethyl]carbamoyl}-2-(1H-imidazol-4-yl)ethyl]carbamoyl}-2-methylpropyl]carbamoyl}propanoic acid
• Synonyms: Parathyroid Hormone Fragment 28-48 human

Database IDs

• CAS Number: 83286-22-0
• MDL Number: MFCD00133741
• PubChem SID: 162225546
• PubChem CID: 71308415

CALCULATED PROPERTIES

• Polar Surface Area: 899.33 Å^2
• Rotatable Bonds: 65
• Lipinski's Rule of Five: false
• Acid pKa: 2.9717817
• H Acceptors: 34
• H Donor: 29
• LogD (pH = 5.5): -17.177607
• LogD (pH = 7.4): -18.16905
• Log P: -16.869272
• Molar Refractivity: 540.9732 cm^3
• Polarizability: 207.90471 Å^3

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C

Product Information

• Purity: ≥97% (HPLC)

DETAILS

Sigma Aldrich - P0529

Amino Acid Sequence
Leu-Gln-Asp-Val-His-Asn-Phe-Val-Ala-Leu-Gly-Ala-Pro-Leu-Ala-Pro-Arg-Asp-Ala-Gly-Ser

Sigma Aldrich - P5519

Amino Acid Sequence
Leu-Gln-Asp-Val-His-Asn-Phe-Val-Ala-Leu-Gly-Ala-Pro-Leu-Ala-Pro-Arg-Asp-Ala-Gly-Ser