(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-{2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S,3R)-2-[(2S)-2-[(2S)-2-[(2S)-2-{[(2S)-1-[(2S)-2-[(2S,3S)-2-{2-[(2S)-2-[(2S,3R)-2-[(2R)-2-amino-3-sulfanylpropanamido]-3-hydroxybutanamido]-3-(1H-imidazol-4-yl)propanamido]acetamido}-3-methylpentanamido]-5-carbamimidamidopentanoyl]pyrrolidin-2-yl]formamido}-3-methylbutanamido]-3-methylbutanamido]-3-hydroxypropanamido]-3-hydroxybutanamido]-4-carbamoylbutanamido]-4-methylpentanamido]-4-methylpentanamido]-4-methylpentanamido]-3-carbamoylpropanamido]acetamido}-3-hydroxypropanamido]-4-methylpentanamido]propanamido]pentanedioic acid

• ChemBase ID: 131874
• Molecular Formular: C95H162N28O30S
• Molecular Mass: 2208.53738
• Monoisotopic Mass: 2207.17323692
• SMILES: CC[C@H](C)[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)N)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)O)NC(=O)CNC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CS)N
• Canonical SMILES: CC[C@@H]([C@@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=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)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)CCC(=O)O)C)CC(C)C)CO)CC(=O)N)CC(C)C)CC(C)C)CC(C)C)CCC(=O)N)[C@H](O)C)CO)C(C)C)C(C)C)CCCNC(=N)N)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H]([C@H](O)C)NC(=O)[C@H](CS)N)Cc1nc[nH]c1)C
• InChI: InChI=1S/C95H162N28O30S/c1-18-48(14)73(118-69(131)37-104-78(136)61(33-52-35-101-41-105-52)116-92(150)74(50(16)126)121-77(135)53(96)40-154)90(148)109-55(21-19-27-102-95(99)100)93(151)123-28-20-22-65(123)87(145)119-72(47(12)13)89(147)120-71(46(10)11)88(146)117-64(39-125)86(144)122-75(51(17)127)91(149)108-54(23-25-66(97)128)80(138)111-58(30-43(4)5)82(140)112-59(31-44(6)7)83(141)113-60(32-45(8)9)84(142)115-62(34-67(98)129)79(137)103-36-68(130)107-63(38-124)85(143)114-57(29-42(2)3)81(139)106-49(15)76(134)110-56(94(152)153)24-26-70(132)133/h35,41-51,53-65,71-75,124-127,154H,18-34,36-40,96H2,1-17H3,(H2,97,128)(H2,98,129)(H,101,105)(H,103,137)(H,104,136)(H,106,139)(H,107,130)(H,108,149)(H,109,148)(H,110,134)(H,111,138)(H,112,140)(H,113,141)(H,114,143)(H,115,142)(H,116,150)(H,117,146)(H,118,131)(H,119,145)(H,120,147)(H,121,135)(H,122,144)(H,132,133)(H,152,153)(H4,99,100,102)/t48-,49-,50+,51+,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,71-,72-,73-,74-,75-/m0/s1
• InChIKey: PJZUANUAJMQDAQ-STVQAJFUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-{2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S,3R)-2-[(2S)-2-[(2S)-2-[(2S)-2-{[(2S)-1-[(2S)-2-[(2S,3S)-2-{2-[(2S)-2-[(2S,3R)-2-[(2R)-2-amino-3-sulfanylpropanamido]-3-hydroxybutanamido]-3-(1H-imidazol-4-yl)propanamido]acetamido}-3-methylpentanamido]-5-carbamimidamidopentanoyl]pyrrolidin-2-yl]formamido}-3-methylbutanamido]-3-methylbutanamido]-3-hydroxypropanamido]-3-hydroxybutanamido]-4-carbamoylbutanamido]-4-methylpentanamido]-4-methylpentanamido]-4-methylpentanamido]-3-carbamoylpropanamido]acetamido}-3-hydroxypropanamido]-4-methylpentanamido]propanamido]pentanedioic acid
• IUPAC Traditional name: (2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-{2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S,3R)-2-[(2S)-2-[(2S)-2-[(2S)-2-{[(2S)-1-[(2S)-2-[(2S,3S)-2-{2-[(2S)-2-[(2S,3R)-2-[(2R)-2-amino-3-sulfanylpropanamido]-3-hydroxybutanamido]-3-(1H-imidazol-4-yl)propanamido]acetamido}-3-methylpentanamido]-5-carbamimidamidopentanoyl]pyrrolidin-2-yl]formamido}-3-methylbutanamido]-3-methylbutanamido]-3-hydroxypropanamido]-3-hydroxybutanamido]-4-carbamoylbutanamido]-4-methylpentanamido]-4-methylpentanamido]-4-methylpentanamido]-3-carbamoylpropanamido]acetamido}-3-hydroxypropanamido]-4-methylpentanamido]propanamido]pentanedioic acid
• Synonyms: gp120 Fragment 254-274

Database IDs

• CAS Number: 113944-46-0
• MDL Number: MFCD00133403
• PubChem SID: 162226151
• PubChem CID: 71308485

CALCULATED PROPERTIES

• Acid pKa: 3.0200472
• H Acceptors: 35
• H Donor: 33
• LogD (pH = 5.5): -16.35202
• LogD (pH = 7.4): -15.753042
• Log P: -15.738684
• Molar Refractivity: 555.8499 cm^3
• Polarizability: 214.51805 Å^3
• Polar Surface Area: 931.51 Å^2
• Rotatable Bonds: 71
• 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 immunodeficiency virus 1 ... env(155971)

Product Information

• Purity: ≥95% (HPLC)

DETAILS

Sigma Aldrich - H7769

Amino Acid Sequence
Cys-Thr-His-Gly-Ile-Arg-Pro-Val-Val-Ser-Thr-Gln-Leu-Leu-Leu-Asn-Gly-Ser-Leu-Ala-Glu
包装
Packaged under argon
Biochem/physiol Actions
Fragment from the second conserved domain of gp120. Important for HIV infectivity and antibody neutralization.