(4S)-4-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S,3S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-amino-3-carboxypropanamido]propanamido]-4-carboxybutanamido]-3-carbamoylpropanamido]-4-methylpentanamido]-3-methylpentanamido]-3-carboxypropanamido]-3-hydroxypropanamido]-3-phenylpropanamido]-4-carbamoylbutanamido]-4-{[(1S,2S)-1-{[(1S)-1-carboxy-2-methylpropyl]carbamoyl}-2-methylbutyl]carbamoyl}butanoic acid

• ChemBase ID: 132316
• Molecular Formular: C65H101N15O25
• Molecular Mass: 1492.58294
• Monoisotopic Mass: 1491.70930381
• SMILES: CC[C@H](C)[C@@H](C(=O)N[C@@H](C(C)C)C(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)N
• Canonical SMILES: CC[C@@H]([C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)[C@H](CC)C)CCC(=O)O)CCC(=O)N)Cc1ccccc1)CO)CC(=O)O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)N)C)CCC(=O)O)CC(=O)N)CC(C)C)C
• InChI: InChI=1S/C65H101N15O25/c1-10-31(7)51(80-61(100)39(23-29(3)4)73-59(98)41(26-45(68)83)75-56(95)37(18-21-46(84)85)70-53(92)33(9)69-54(93)35(66)25-48(88)89)63(102)76-42(27-49(90)91)60(99)77-43(28-81)62(101)74-40(24-34-15-13-12-14-16-34)58(97)72-36(17-20-44(67)82)55(94)71-38(19-22-47(86)87)57(96)79-52(32(8)11-2)64(103)78-50(30(5)6)65(104)105/h12-16,29-33,35-43,50-52,81H,10-11,17-28,66H2,1-9H3,(H2,67,82)(H2,68,83)(H,69,93)(H,70,92)(H,71,94)(H,72,97)(H,73,98)(H,74,101)(H,75,95)(H,76,102)(H,77,99)(H,78,103)(H,79,96)(H,80,100)(H,84,85)(H,86,87)(H,88,89)(H,90,91)(H,104,105)/t31-,32-,33-,35-,36-,37-,38-,39-,40-,41-,42-,43-,50-,51-,52-/m0/s1
• InChIKey: SLLIDJFLMJLJIA-CXWSTQGDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4S)-4-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S,3S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-amino-3-carboxypropanamido]propanamido]-4-carboxybutanamido]-3-carbamoylpropanamido]-4-methylpentanamido]-3-methylpentanamido]-3-carboxypropanamido]-3-hydroxypropanamido]-3-phenylpropanamido]-4-carbamoylbutanamido]-4-{[(1S,2S)-1-{[(1S)-1-carboxy-2-methylpropyl]carbamoyl}-2-methylbutyl]carbamoyl}butanoic acid
• IUPAC Traditional name: (4S)-4-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S,3S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-amino-3-carboxypropanamido]propanamido]-4-carboxybutanamido]-3-carbamoylpropanamido]-4-methylpentanamido]-3-methylpentanamido]-3-carboxypropanamido]-3-hydroxypropanamido]-3-phenylpropanamido]-4-carbamoylbutanamido]-4-{[(1S,2S)-1-{[(1S)-1-carboxy-2-methylpropyl]carbamoyl}-2-methylbutyl]carbamoyl}butanoic acid
• Synonyms: Prepro-gonadotropin releasing hormone fragment 14-26 human; Asp-Ala-Glu-Asn-Leu-Ile-Asp-Ser-Phe-Gln-Glu-Ile-Val

Database IDs

• CAS Number: 100111-07-7
• MDL Number: MFCD00076590
• PubChem SID: 162226593
• PubChem CID: 16131399

CALCULATED PROPERTIES

• Acid pKa: 2.948158
• H Acceptors: 26
• H Donor: 21
• LogD (pH = 5.5): -15.11516
• LogD (pH = 7.4): -21.578138
• Log P: -8.78828
• Molar Refractivity: 358.213 cm^3
• Polarizability: 141.47704 Å^3
• Polar Surface Area: 668.13 Å^2
• Rotatable Bonds: 50
• Lipinski's Rule of Five: false

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

Pharmacology Properties

• Gene Information: human ... GNRH1(2796)

Product Information

• Purity: ≥97% (HPLC)
• Compostion: Peptide content, ~65%