1-{2-[2-(2-{2-[2-(2-amino-3-carboxypropanamido)-5-carbamimidamidopentanamido]-3-methylbutanamido}-3-(4-hydroxyphenyl)propanamido)-3-methylpentanamido]-3-(1H-imidazol-5-yl)propanoyl}pyrrolidine-2-carboxylic acid

• ChemBase ID: 105788
• Molecular Formular: C41H62N12O11
• Molecular Mass: 899.00478
• Monoisotopic Mass: 898.46610086
• 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)O
• Canonical SMILES: CCC(C(C(=O)NC(C(=O)N1CCCC1C(=O)O)Cc1nc[nH]c1)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/C41H62N12O11/c1-5-22(4)33(38(61)50-29(17-24-19-45-20-47-24)39(62)53-15-7-9-30(53)40(63)64)52-36(59)28(16-23-10-12-25(54)13-11-23)49-37(60)32(21(2)3)51-35(58)27(8-6-14-46-41(43)44)48-34(57)26(42)18-31(55)56/h10-13,19-22,26-30,32-33,54H,5-9,14-18,42H2,1-4H3,(H,45,47)(H,48,57)(H,49,60)(H,50,61)(H,51,58)(H,52,59)(H,55,56)(H,63,64)(H4,43,44,46)
• InChIKey: PVHLMTREZMEJCG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[2-(2-{2-[2-(2-amino-3-carboxypropanamido)-5-carbamimidamidopentanamido]-3-methylbutanamido}-3-(4-hydroxyphenyl)propanamido)-3-methylpentanamido]-3-(1H-imidazol-5-yl)propanoyl}pyrrolidine-2-carboxylic acid; 1-{2-[2-(2-{2-[2-(2-amino-3-carboxypropanamido)-5-carbamimidamidopentanamido]-3-methylbutanamido}-3-(4-hydroxyphenyl)propanamido)-3-methylpentanamido]-3-(1H-imidazol-4-yl)propanoyl}pyrrolidine-2-carboxylic acid
• IUPAC Traditional name: 1-{2-[2-(2-{2-[2-(2-amino-3-carboxypropanamido)-5-carbamimidamidopentanamido]-3-methylbutanamido}-3-(4-hydroxyphenyl)propanamido)-3-methylpentanamido]-3-(3H-imidazol-4-yl)propanoyl}pyrrolidine-2-carboxylic acid; 1-{2-[2-(2-{2-[2-(2-amino-3-carboxypropanamido)-5-carbamimidamidopentanamido]-3-methylbutanamido}-3-(4-hydroxyphenyl)propanamido)-3-methylpentanamido]-3-(1H-imidazol-4-yl)propanoyl}pyrrolidine-2-carboxylic acid
• Synonyms: Angiotensin Fragment 1-7 acetate salt hydrate; ANGIOTENSIN II, FRAGMENT 1-7; 血管紧张素片断 1-7 乙酸盐 水合物

Database IDs

• CAS Number: 51833-78-4
• MDL Number: MFCD00153513
• PubChem SID: 162093129; 24891425
• PubChem CID: 4075169

CALCULATED PROPERTIES

• Acid pKa: 2.9623451
• H Acceptors: 16
• H Donor: 13
• LogD (pH = 5.5): -6.7124515
• LogD (pH = 7.4): -6.3060055
• Log P: -6.339878
• Molar Refractivity: 238.1858 cm^3
• Polarizability: 88.63984 Å^3
• Polar Surface Area: 377.24 Å^2
• Rotatable Bonds: 25
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: powder

Safety Information

• Storage Condition: 0°C
• 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: human ... AGT(183)

Product Information

• Purity: ≥90% (HPLC); 95%

DETAILS

MP Biomedicals - 02194132

Asp-Arg-Val-Tyr-Ile-His-Pro
Purity: 95%

Sigma Aldrich - A9202

Amino Acid Sequence
Asp-Arg-Val-Tyr-Ile-His-Pro
Biochem/physiol Actions
血管紧张素 I 代谢物是一种 AT2 受体激动剂。

REFERENCES

• Osei, S.Y., et al., Eur. J. Pharmacol. , 234 : 35, (1993).