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

• ChemBase ID: 133087
• Molecular Formular: C45H74N12O12
• Molecular Mass: 975.14226
• Monoisotopic Mass: 974.55491587
• SMILES: CC[C@H](C)[C@@H](C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N1CCC[C@H]1C(=O)N[C@@H]([C@@H](C)CC)C(=O)O)NC(=O)[C@H](Cc1ccc(cc1)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCCNC(=N)N)N.CC(=O)O.O
• Canonical SMILES: CC(=O)O.CC[C@@H]([C@@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H]([C@H](CC)C)C(=O)O)Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccc(cc1)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCCNC(=N)N)N)C.O
• InChI: InChI=1S/C43H68N12O9.C2H4O2.H2O/c1-7-24(5)34(40(61)51-31(20-27-21-47-22-49-27)41(62)55-18-10-12-32(55)38(59)54-35(42(63)64)25(6)8-2)53-37(58)30(19-26-13-15-28(56)16-14-26)50-39(60)33(23(3)4)52-36(57)29(44)11-9-17-48-43(45)46;1-2(3)4;/h13-16,21-25,29-35,56H,7-12,17-20,44H2,1-6H3,(H,47,49)(H,50,60)(H,51,61)(H,52,57)(H,53,58)(H,54,59)(H,63,64)(H4,45,46,48);1H3,(H,3,4);1H2/t24-,25-,29-,30-,31-,32-,33-,34-,35-;;/m0../s1
• InChIKey: YXASJLHKVNKIRW-ZPJCNHGSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,3S)-2-{[(2S)-1-[(2S)-2-[(2S,3S)-2-[(2S)-2-[(2S)-2-[(2S)-2-amino-5-carbamimidamidopentanamido]-3-methylbutanamido]-3-(4-hydroxyphenyl)propanamido]-3-methylpentanamido]-3-(1H-imidazol-4-yl)propanoyl]pyrrolidin-2-yl]formamido}-3-methylpentanoic acid acetic acid hydrate
• IUPAC Traditional name: (2S,3S)-2-{[(2S)-1-[(2S)-2-[(2S,3S)-2-[(2S)-2-[(2S)-2-[(2S)-2-amino-5-carbamimidamidopentanamido]-3-methylbutanamido]-3-(4-hydroxyphenyl)propanamido]-3-methylpentanamido]-3-(1H-imidazol-4-yl)propanoyl]pyrrolidin-2-yl]formamido}-3-methylpentanoic acid acetic acid hydrate
• Synonyms: Arg-Val-Tyr-Ile-His-Pro-Ile; [Ile7]-Angiotensin III acetate salt hydrate; [Ile7]-血管紧张素 III 乙酸盐 水合物

Database IDs

• MDL Number: MFCD11045994
• PubChem SID: 162227364
• PubChem CID: 71308632

CALCULATED PROPERTIES

• Acid pKa: 3.4902983
• H Acceptors: 14
• H Donor: 12
• LogD (pH = 5.5): -4.5971746
• LogD (pH = 7.4): -2.1852107
• Log P: -1.7526957
• Molar Refractivity: 245.1813 cm^3
• Polarizability: 91.67997 Å^3
• Polar Surface Area: 339.94 Å^2
• Rotatable Bonds: 25
• 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: ≥95% (HPLC)

DETAILS

Sigma Aldrich - A0911

Biochem/physiol Actions
In [Ile7]-Angiotensin III (Ile7-AIII) the seventh amino acid of angiotensin III (phe) is replaced with isoleucine. [Ile7]-Angiotensin III (Ile7 AIII) is an angiotensin III (A III) receptor antagonist used to selectively block the action of Angiotensin III.