(2S)-2-{[(2S)-1-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-amino-5-carbamimidamidopentanamido]-3-methylbutanamido]-3-(4-hydroxyphenyl)propanamido]-3-methylbutanamido]-3-(1H-imidazol-4-yl)propanoyl]pyrrolidin-2-yl]formamido}-3-phenylpropanoic acid acetic acid hydrate

• ChemBase ID: 132317
• Molecular Formular: C47H70N12O12
• Molecular Mass: 995.1319
• Monoisotopic Mass: 994.52361574
• SMILES: CC(C)[C@@H](C(=O)N[C@@H](Cc1ccc(cc1)O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O)NC(=O)[C@H](CCCNC(=N)N)N.CC(=O)O.O
• Canonical SMILES: NC(=N)NCCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)O)Cc1ccccc1)Cc1nc[nH]c1)C(C)C)Cc1ccc(cc1)O)C(C)C)N.CC(=O)O.O
• InChI: InChI=1S/C45H64N12O9.C2H4O2.H2O/c1-25(2)36(55-38(59)31(46)12-8-18-50-45(47)48)41(62)52-32(20-28-14-16-30(58)17-15-28)39(60)56-37(26(3)4)42(63)53-33(22-29-23-49-24-51-29)43(64)57-19-9-13-35(57)40(61)54-34(44(65)66)21-27-10-6-5-7-11-27;1-2(3)4;/h5-7,10-11,14-17,23-26,31-37,58H,8-9,12-13,18-22,46H2,1-4H3,(H,49,51)(H,52,62)(H,53,63)(H,54,61)(H,55,59)(H,56,60)(H,65,66)(H4,47,48,50);1H3,(H,3,4);1H2/t31-,32-,33-,34-,35-,36-,37-;;/m0../s1
• InChIKey: QVJGCLYZCFQPQT-PGCZNNRSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{[(2S)-1-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-amino-5-carbamimidamidopentanamido]-3-methylbutanamido]-3-(4-hydroxyphenyl)propanamido]-3-methylbutanamido]-3-(1H-imidazol-4-yl)propanoyl]pyrrolidin-2-yl]formamido}-3-phenylpropanoic acid acetic acid hydrate
• IUPAC Traditional name: (2S)-2-{[(2S)-1-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-amino-5-carbamimidamidopentanamido]-3-methylbutanamido]-3-(4-hydroxyphenyl)propanamido]-3-methylbutanamido]-3-(1H-imidazol-4-yl)propanoyl]pyrrolidin-2-yl]formamido}-3-phenylpropanoic acid acetic acid hydrate
• Synonyms: [Val4]-Angiotensin III acetate salt hydrate

Database IDs

• MDL Number: MFCD11046001
• PubChem SID: 162226594
• PubChem CID: 71308541

CALCULATED PROPERTIES

• Acid pKa: 3.4296021
• H Acceptors: 14
• H Donor: 12
• LogD (pH = 5.5): -4.7170258
• LogD (pH = 7.4): -2.3055136
• Log P: -1.873056
• Molar Refractivity: 251.6027 cm^3
• Polarizability: 93.88291 Å^3
• Polar Surface Area: 339.94 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 - A6277

Amino Acid Sequence
Arg-Val-Tyr-Val-His-Pro-Phe