2-(2-{2-[(1-{2-[2-(2-{2-[2-(2-amino-3-carbamoylpropanamido)-5-carbamimidamidopentanamido]-3-methylbutanamido}-3-(4-hydroxyphenyl)propanamido)-3-methylbutanamido]-3-(1H-imidazol-4-yl)propanoyl}pyrrolidin-2-yl)formamido]-3-phenylpropanamido}-3-carbamoylpropanamido)-4-methylpentanoic acid

• ChemBase ID: 103740
• Molecular Formular: C59H87N17O14
• Molecular Mass: 1258.42758
• Monoisotopic Mass: 1257.66184055
• SMILES: CC(C)CC(NC(=O)C(CC(=O)N)NC(=O)C(Cc1ccccc1)NC(=O)C1CCCN1C(=O)C(Cc1c[nH]cn1)NC(=O)C(NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(NC(=O)C(CCCNC(=N)N)NC(=O)C(N)CC(=O)N)C(C)C)C(C)C)C(=O)O
• Canonical SMILES: CC(CC(C(=O)O)NC(=O)C(NC(=O)C(NC(=O)C1CCCN1C(=O)C(NC(=O)C(C(C)C)NC(=O)C(NC(=O)C(C(C)C)NC(=O)C(NC(=O)C(CC(=O)N)N)CCCNC(=N)N)Cc1ccc(cc1)O)Cc1nc[nH]c1)Cc1ccccc1)CC(=O)N)C
• InChI: InChI=1S/C59H87N17O14/c1-30(2)22-43(58(89)90)73-52(83)41(27-46(62)79)69-51(82)39(23-33-12-8-7-9-13-33)70-54(85)44-15-11-21-76(44)57(88)42(25-35-28-65-29-67-35)72-56(87)48(32(5)6)75-53(84)40(24-34-16-18-36(77)19-17-34)71-55(86)47(31(3)4)74-50(81)38(14-10-20-66-59(63)64)68-49(80)37(60)26-45(61)78/h7-9,12-13,16-19,28-32,37-44,47-48,77H,10-11,14-15,20-27,60H2,1-6H3,(H2,61,78)(H2,62,79)(H,65,67)(H,68,80)(H,69,82)(H,70,85)(H,71,86)(H,72,87)(H,73,83)(H,74,81)(H,75,84)(H,89,90)(H4,63,64,66)
• InChIKey: LUDRVHYYGCOVDX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-{2-[(1-{2-[2-(2-{2-[2-(2-amino-3-carbamoylpropanamido)-5-carbamimidamidopentanamido]-3-methylbutanamido}-3-(4-hydroxyphenyl)propanamido)-3-methylbutanamido]-3-(1H-imidazol-4-yl)propanoyl}pyrrolidin-2-yl)formamido]-3-phenylpropanamido}-3-carbamoylpropanamido)-4-methylpentanoic acid
• IUPAC Traditional name: 2-(2-{2-[(1-{2-[2-(2-{2-[2-(2-amino-3-carbamoylpropanamido)-5-carbamimidamidopentanamido]-3-methylbutanamido}-3-(4-hydroxyphenyl)propanamido)-3-methylbutanamido]-3-(1H-imidazol-4-yl)propanoyl}pyrrolidin-2-yl)formamido]-3-phenylpropanamido}-3-carbamoylpropanamido)-4-methylpentanoic acid
• Synonyms: Asn-Arg-Val-Tyr-Val-His-Pro-Phe-Asn-Leu; ANGIOTENSIN I

Database IDs

• CAS Number: 86879-15-4
• PubChem SID: 162090433
• PubChem CID: 4168567

CALCULATED PROPERTIES

• Acid pKa: 3.438417
• H Acceptors: 19
• H Donor: 17
• LogD (pH = 5.5): -7.2862253
• LogD (pH = 7.4): -5.1862283
• Log P: -5.051415
• Molar Refractivity: 332.8837 cm^3
• Polarizability: 125.89064 Å^3
• Polar Surface Area: 513.42 Å^2
• Rotatable Bonds: 36
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Condition: 0°C

DETAILS

MP Biomedicals - 02152727

Species: Salmon

REFERENCES

• Takemoto, Y., et al., Gen. Comp. Endocrinol., 51: 219, (1983).