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

• ChemBase ID: 132430
• Molecular Formular: C66H97N17O18
• Molecular Mass: 1416.57948
• Monoisotopic Mass: 1415.71974935
• 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](Cc1ccccc1)C(=O)N[C@H](Cc1c[nH]cn1)C(=O)N[C@@H](CC(C)C)C(=O)O)NC(=O)[C@H](Cc1ccc(cc1)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)O)N.CC(=O)O.CC(=O)O
• Canonical SMILES: CC(=O)O.CC(=O)O.CC[C@@H]([C@@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)O)CC(C)C)Cc1c[nH]cn1)Cc1ccccc1)Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccc(cc1)O)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)N)CCCNC(=N)N)C
• InChI: InChI=1S/C62H89N17O14.2C2H4O2/c1-7-35(6)51(78-56(87)44(25-37-17-19-40(80)20-18-37)74-58(89)50(34(4)5)77-53(84)42(15-11-21-68-62(64)65)71-52(83)41(63)28-49(81)82)59(90)75-46(27-39-30-67-32-70-39)60(91)79-22-12-16-48(79)57(88)73-43(24-36-13-9-8-10-14-36)54(85)72-45(26-38-29-66-31-69-38)55(86)76-47(61(92)93)23-33(2)3;2*1-2(3)4/h8-10,13-14,17-20,29-35,41-48,50-51,80H,7,11-12,15-16,21-28,63H2,1-6H3,(H,66,69)(H,67,70)(H,71,83)(H,72,85)(H,73,88)(H,74,89)(H,75,90)(H,76,86)(H,77,84)(H,78,87)(H,81,82)(H,92,93)(H4,64,65,68);2*1H3,(H,3,4)/t35-,41-,42-,43-,44-,45+,46-,47-,48-,50-,51-;;/m0../s1
• InChIKey: CKIFOTYDIFUKEP-AUVUXLIHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-[(2R)-2-[(2S)-2-{[(2S)-1-[(2S)-2-[(2S,3S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-amino-3-carboxypropanamido]-5-carbamimidamidopentanamido]-3-methylbutanamido]-3-(4-hydroxyphenyl)propanamido]-3-methylpentanamido]-3-(1H-imidazol-4-yl)propanoyl]pyrrolidin-2-yl]formamido}-3-phenylpropanamido]-3-(1H-imidazol-4-yl)propanamido]-4-methylpentanoic acid; bis(acetic acid)
• IUPAC Traditional name: (2S)-2-[(2R)-2-[(2S)-2-{[(2S)-1-[(2S)-2-[(2S,3S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-amino-3-carboxypropanamido]-5-carbamimidamidopentanamido]-3-methylbutanamido]-3-(4-hydroxyphenyl)propanamido]-3-methylpentanamido]-3-(1H-imidazol-4-yl)propanoyl]pyrrolidin-2-yl]formamido}-3-phenylpropanamido]-3-(1H-imidazol-4-yl)propanamido]-4-methylpentanoic acid; bis(acetic acid)
• Synonyms: Angiotensin I human acetate salt hydrate; Hypertensin I; 血管紧张肽 I; 人血管紧张素 I 乙酸盐 水合物

Database IDs

• CAS Number: 70937-97-2
• MDL Number: MFCD00133091
• PubChem SID: 24846626; 24891483; 162226707
• PubChem CID: 16211175

CALCULATED PROPERTIES

• Acid pKa: 3.110452
• H Acceptors: 20
• H Donor: 17
• LogD (pH = 5.5): -6.543462
• LogD (pH = 7.4): -5.136407
• Log P: -5.2103343
• Molar Refractivity: 344.8009 cm^3
• Polarizability: 130.36572 Å^3
• Polar Surface Area: 493.22 Å^2
• Rotatable Bonds: 37
• 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: human ... AGT(183)

Product Information

• Purity: ≥90% (HPLC); ≥97.0% (HPCE)
• Impurities: ≤10% water
• Quality: synthetic
• Mol. Weight: mol wt 1296 Da by calculation (Average Mass)
• Empirical Formula (Hill Notation): C62H89N17O14 · xC2H4O2 · yH2O

DETAILS

Sigma Aldrich - A9650

Amino Acid Sequence
Asp-Arg-Val-Tyr-Ile-His-Pro-Phe-His-Leu
Antibody Adsorbant
Asp-Arg-Val-Tyr-Ile-His-Pro-Phe-His-Leu-OH.2CH3COOH.6H2O
Biochem/physiol Actions
血管紧张素 I 是一种假定的神经递质。它是血管紧张素 II 以及血管紧张素片断 1-7 的前体，而这两者是与体液容量调节和醛固酮释放有关的激素。

Sigma Aldrich - 10382

Amino Acid Sequence
Asp-Arg-Val-Tyr-Ile-His-Pro-Phe-His-Leu
Antibody Adsorbant
Asp-Arg-Val-Tyr-Ile-His-Pro-Phe-His-Leu-OH.2CH3COOH.6H2O
Other Notes
Precursor of angiotensin II, produced by the action of renin on angiotensinogen.; Physiological role of peptides and amines on the regulation of ACTH secretion1
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.