3-amino-3-({4-carbamimidamido-1-[(1-{[1-({1-[(1-{2-[(1-{[1-({1-[(1-{[1-({1-[(2-carbamoyl-1-carboxyethyl)carbamoyl]-2-(1H-imidazol-4-yl)ethyl}carbamoyl)-2-methylbutyl]carbamoyl}-2-methylpropyl)carbamoyl]-3-methylbutyl}carbamoyl)-2-(1H-imidazol-4-yl)ethyl]carbamoyl}-2-phenylethyl)carbamoyl]pyrrolidin-1-yl}-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl)carbamoyl]-2-methylbutyl}carbamoyl)-2-(4-hydroxyphenyl)ethyl]carbamoyl}-2-methylpropyl)carbamoyl]butyl}carbamoyl)propanoic acid

• ChemBase ID: 103751
• Molecular Formular: C83H122N24O19
• Molecular Mass: 1760.00618
• Monoisotopic Mass: 1758.9318078
• SMILES: CCC(C)C(NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(NC(=O)C(CCCNC(=N)N)NC(=O)C(N)CC(=O)O)C(C)C)C(=O)NC(Cc1c[nH]cn1)C(=O)N1CCCC1C(=O)NC(Cc1ccccc1)C(=O)NC(Cc1c[nH]cn1)C(=O)NC(CC(C)C)C(=O)NC(C(C)C)C(=O)NC(C(C)CC)C(=O)NC(Cc1c[nH]cn1)C(=O)NC(CC(=O)N)C(=O)O
• Canonical SMILES: CCC(C(C(=O)NC(C(=O)N1CCCC1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)O)CC(=O)N)Cc1c[nH]cn1)C(CC)C)C(C)C)CC(C)C)Cc1c[nH]cn1)Cc1ccccc1)Cc1c[nH]cn1)NC(=O)C(NC(=O)C(C(C)C)NC(=O)C(NC(=O)C(CC(=O)O)N)CCCNC(=N)N)Cc1ccc(cc1)O)C
• InChI: InChI=1S/C83H122N24O19/c1-11-45(9)67(105-75(118)57(30-48-22-24-52(108)25-23-48)99-77(120)65(43(5)6)103-70(113)54(20-16-26-91-83(86)87)95-69(112)53(84)34-64(110)111)80(123)101-60(33-51-38-90-41-94-51)81(124)107-27-17-21-62(107)76(119)98-56(29-47-18-14-13-15-19-47)71(114)97-58(31-49-36-88-39-92-49)72(115)96-55(28-42(3)4)74(117)104-66(44(7)8)78(121)106-68(46(10)12-2)79(122)100-59(32-50-37-89-40-93-50)73(116)102-61(82(125)126)35-63(85)109/h13-15,18-19,22-25,36-46,53-62,65-68,108H,11-12,16-17,20-21,26-35,84H2,1-10H3,(H2,85,109)(H,88,92)(H,89,93)(H,90,94)(H,95,112)(H,96,115)(H,97,114)(H,98,119)(H,99,120)(H,100,122)(H,101,123)(H,102,116)(H,103,113)(H,104,117)(H,105,118)(H,106,121)(H,110,111)(H,125,126)(H4,86,87,91)
• InChIKey: UYYRANYWSOXAEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-3-({4-carbamimidamido-1-[(1-{[1-({1-[(1-{2-[(1-{[1-({1-[(1-{[1-({1-[(2-carbamoyl-1-carboxyethyl)carbamoyl]-2-(1H-imidazol-4-yl)ethyl}carbamoyl)-2-methylbutyl]carbamoyl}-2-methylpropyl)carbamoyl]-3-methylbutyl}carbamoyl)-2-(1H-imidazol-4-yl)ethyl]carbamoyl}-2-phenylethyl)carbamoyl]pyrrolidin-1-yl}-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl)carbamoyl]-2-methylbutyl}carbamoyl)-2-(4-hydroxyphenyl)ethyl]carbamoyl}-2-methylpropyl)carbamoyl]butyl}carbamoyl)propanoic acid
• IUPAC Traditional name: 3-amino-3-({4-carbamimidamido-1-[(1-{[1-({1-[(1-{2-[(1-{[1-({1-[(1-{[1-({1-[(2-carbamoyl-1-carboxyethyl)carbamoyl]-2-(1H-imidazol-4-yl)ethyl}carbamoyl)-2-methylbutyl]carbamoyl}-2-methylpropyl)carbamoyl]-3-methylbutyl}carbamoyl)-2-(1H-imidazol-4-yl)ethyl]carbamoyl}-2-phenylethyl)carbamoyl]pyrrolidin-1-yl}-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl)carbamoyl]-2-methylbutyl}carbamoyl)-2-(4-hydroxyphenyl)ethyl]carbamoyl}-2-methylpropyl)carbamoyl]butyl}carbamoyl)propanoic acid
• Synonyms: Preangiotensinogen 1-14; Renin Substrate Tetradecapeptide; Asp-Arg-Val-Tyr-Ile-His-Pro-Phe-His-Leu-Val-Ile-His-Asn; ANGIOTENSINOGEN, Fragment 1-14

Database IDs

• CAS Number: 104180-23-6
• PubChem SID: 162103103
• PubChem CID: 16168596

CALCULATED PROPERTIES

• Acid pKa: 2.8946662
• H Acceptors: 26
• H Donor: 23
• LogD (pH = 5.5): -9.132537
• LogD (pH = 7.4): -6.9948864
• Log P: -7.031842
• Molar Refractivity: 461.4363 cm^3
• Polarizability: 176.12158 Å^3
• Polar Surface Area: 681.39 Å^2
• Rotatable Bonds: 52
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Condition: -20°C

DETAILS

MP Biomedicals - 02152750

Source/Species: Human

REFERENCES

• Kageyama, R., et al., Biochemistry, 23: 3603, (1984).