(2S)-2-[(2S,3R)-2-[(2S,3R)-2-[(2S,3R)-2-[(2S)-2-[(2R)-2-aminopropanamido]-3-hydroxypropanamido]-3-hydroxybutanamido]-3-hydroxybutanamido]-3-hydroxybutanamido]-N-[(1S)-1-{[(1S,2R)-1-carbamoyl-2-hydroxypropyl]carbamoyl}-2-(4-hydroxyphenyl)ethyl]butanediamide; acetic acid

• ChemBase ID: 132383
• Molecular Formular: C37H60N10O17
• Molecular Mass: 916.9291
• Monoisotopic Mass: 916.41379051
• SMILES: C[C@H]([C@@H](C(=O)N)NC(=O)[C@H](Cc1ccc(cc1)O)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CO)NC(=O)[C@@H](C)N)O.CC(=O)O
• Canonical SMILES: CC(=O)O.OC[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](O)C)Cc1ccc(cc1)O)CC(=O)N)[C@H](O)C)[C@H](O)C)[C@H](O)C)NC(=O)[C@H](N)C
• InChI: InChI=1S/C35H56N10O15.C2H4O2/c1-13(36)29(54)41-22(12-46)32(57)43-26(16(4)49)34(59)45-27(17(5)50)35(60)44-25(15(3)48)33(58)40-21(11-23(37)52)30(55)39-20(10-18-6-8-19(51)9-7-18)31(56)42-24(14(2)47)28(38)53;1-2(3)4/h6-9,13-17,20-22,24-27,46-51H,10-12,36H2,1-5H3,(H2,37,52)(H2,38,53)(H,39,55)(H,40,58)(H,41,54)(H,42,56)(H,43,57)(H,44,60)(H,45,59);1H3,(H,3,4)/t13-,14-,15-,16-,17-,20+,21+,22+,24+,25+,26+,27+;/m1./s1
• InChIKey: RNRQNIXDWUFGFX-ZPGAAPGCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-[(2S,3R)-2-[(2S,3R)-2-[(2S,3R)-2-[(2S)-2-[(2R)-2-aminopropanamido]-3-hydroxypropanamido]-3-hydroxybutanamido]-3-hydroxybutanamido]-3-hydroxybutanamido]-N-[(1S)-1-{[(1S,2R)-1-carbamoyl-2-hydroxypropyl]carbamoyl}-2-(4-hydroxyphenyl)ethyl]butanediamide; acetic acid
• IUPAC Traditional name: (2S)-2-[(2S,3R)-2-[(2S,3R)-2-[(2S,3R)-2-[(2S)-2-[(2R)-2-aminopropanamido]-3-hydroxypropanamido]-3-hydroxybutanamido]-3-hydroxybutanamido]-3-hydroxybutanamido]-N-[(1S)-1-{[(1S,2R)-1-carbamoyl-2-hydroxypropyl]carbamoyl}-2-(4-hydroxyphenyl)ethyl]butanediamide; acetic acid
• Synonyms: [D-Ala1]-Peptide T amide; D-Ala-Ser-Thr-Thr-Thr-Asn-Tyr-Thr amide acetate salt

Database IDs

• CAS Number: 106362-34-9
• MDL Number: MFCD00133214
• PubChem SID: 162226660
• PubChem CID: 71308554

CALCULATED PROPERTIES

• Acid pKa: 9.508134
• H Acceptors: 16
• H Donor: 16
• LogD (pH = 5.5): -11.259947
• LogD (pH = 7.4): -9.574012
• Log P: -8.974842
• Molar Refractivity: 203.2525 cm^3
• Polarizability: 80.392105 Å^3
• Polar Surface Area: 437.28 Å^2
• Rotatable Bonds: 24
• 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

Product Information

• Purity: ≥97% (HPLC)

DETAILS

Sigma Aldrich - A2422

Biochem/physiol Actions
HIV inhibitor.