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

• ChemBase ID: 134024
• Molecular Formular: C61H87N17O14
• Molecular Mass: 1282.44898
• Monoisotopic Mass: 1281.66184055
• SMILES: CC(C)CC(C(=O)O)NC(=O)C(Cc1cnc[nH]1)NC(=O)C(Cc1ccccc1)NC(=O)C1CCCN1C(=O)C(Cc1cnc[nH]1)NC(=O)C(C(C)C)NC(=O)C(Cc1ccc(cc1)O)NC(=O)C(C(C)C)NC(=O)C(CCCNC(=N)N)NC(=O)C(CC(=O)O)N
• Canonical SMILES: CC(CC(C(=O)O)NC(=O)C(Cc1cnc[nH]1)NC(=O)C(Cc1ccccc1)NC(=O)C1CCCN1C(=O)C(Cc1cnc[nH]1)NC(=O)C(C(C)C)NC(=O)C(Cc1ccc(cc1)O)NC(=O)C(C(C)C)NC(=O)C(NC(=O)C(CC(=O)O)N)CCCNC(=N)N)C
• InChI: InChI=1S/C61H87N17O14/c1-32(2)22-46(60(91)92)75-54(85)44(25-37-28-65-30-68-37)71-53(84)42(23-35-12-8-7-9-13-35)72-56(87)47-15-11-21-78(47)59(90)45(26-38-29-66-31-69-38)74-58(89)50(34(5)6)77-55(86)43(24-36-16-18-39(79)19-17-36)73-57(88)49(33(3)4)76-52(83)41(14-10-20-67-61(63)64)70-51(82)40(62)27-48(80)81/h7-9,12-13,16-19,28-34,40-47,49-50,79H,10-11,14-15,20-27,62H2,1-6H3,(H,65,68)(H,66,69)(H,70,82)(H,71,84)(H,72,87)(H,73,88)(H,74,89)(H,75,85)(H,76,83)(H,77,86)(H,80,81)(H,91,92)(H4,63,64,67)
• InChIKey: HYGBEAAGLVPDGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-{2-[(1-{2-[2-(2-{2-[2-(2-amino-3-carboxypropanamido)-5-carbamimidamidopentanamido]-3-methylbutanamido}-3-(4-hydroxyphenyl)propanamido)-3-methylbutanamido]-3-(1H-imidazol-5-yl)propanoyl}pyrrolidin-2-yl)formamido]-3-phenylpropanamido}-3-(1H-imidazol-5-yl)propanamido)-4-methylpentanoic acid
• IUPAC Traditional name: 2-(2-{2-[(1-{2-[2-(2-{2-[2-(2-amino-3-carboxypropanamido)-5-carbamimidamidopentanamido]-3-methylbutanamido}-3-(4-hydroxyphenyl)propanamido)-3-methylbutanamido]-3-(3H-imidazol-4-yl)propanoyl}pyrrolidin-2-yl)formamido]-3-phenylpropanamido}-3-(3H-imidazol-4-yl)propanamido)-4-methylpentanoic acid
• Synonyms: Asp-Arg-Val-Tyr-Val-His-Pro-Phe-His-Leu; [Val5]-Angiotensin I bovine

Database IDs

• CAS Number: 484-43-5
• MDL Number: MFCD00133987
• PubChem SID: 162228301; 24891446
• PubChem CID: 4418081

CALCULATED PROPERTIES

• Acid pKa: 3.1104536
• H Acceptors: 20
• H Donor: 17
• LogD (pH = 5.5): -7.1547976
• LogD (pH = 7.4): -6.282585
• Log P: -6.3398523
• Molar Refractivity: 341.3313 cm^3
• Polarizability: 128.53609 Å^3
• Polar Surface Area: 493.22 Å^2
• Rotatable Bonds: 36
• 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: cow ... AGT(527114)

Product Information

• Purity: ≥97% (HPLC)

DETAILS

Sigma Aldrich - A9402

Amino Acid Sequence
Asp-Arg-Val-Tyr-Val-His-Pro-Phe-His-Leu
Biochem/physiol Actions
Angiotensin I is a putative neurotransmitter. It is the precursor of angiotensin II and of angiotensin fragment 1-7, which are the hormones involved in regulation of fluid volume and the release of aldosterone.