(2S)-2-{[(2S)-1-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-5-carbamimidamido-2-[2-(methylamino)acetamido]pentanamido]-3-methylbutanamido]-3-(4-hydroxyphenyl)propanamido]-3-methylbutanamido]-3-(1H-imidazol-4-yl)propanoyl]pyrrolidin-2-yl]formamido}propanoic acid acetic acid hydrate

• ChemBase ID: 133583
• Molecular Formular: C44H71N13O13
• Molecular Mass: 990.11384
• Monoisotopic Mass: 989.5294294
• SMILES: C[C@@H](C(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc1ccc(cc1)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC.CC(=O)O.O
• Canonical SMILES: CC(=O)O.CNCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)O)C)Cc1nc[nH]c1)C(C)C)Cc1ccc(cc1)O)C(C)C)CCCNC(=N)N.O
• InChI: InChI=1S/C42H65N13O10.C2H4O2.H2O/c1-22(2)33(53-35(58)28(50-32(57)20-45-6)9-7-15-47-42(43)44)38(61)51-29(17-25-11-13-27(56)14-12-25)36(59)54-34(23(3)4)39(62)52-30(18-26-19-46-21-48-26)40(63)55-16-8-10-31(55)37(60)49-24(5)41(64)65;1-2(3)4;/h11-14,19,21-24,28-31,33-34,45,56H,7-10,15-18,20H2,1-6H3,(H,46,48)(H,49,60)(H,50,57)(H,51,61)(H,52,62)(H,53,58)(H,54,59)(H,64,65)(H4,43,44,47);1H3,(H,3,4);1H2/t24-,28-,29-,30-,31-,33-,34-;;/m0../s1
• InChIKey: YBZYNINTWCLDQA-UHKVWXOHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{[(2S)-1-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-5-carbamimidamido-2-[2-(methylamino)acetamido]pentanamido]-3-methylbutanamido]-3-(4-hydroxyphenyl)propanamido]-3-methylbutanamido]-3-(1H-imidazol-4-yl)propanoyl]pyrrolidin-2-yl]formamido}propanoic acid acetic acid hydrate
• IUPAC Traditional name: (2S)-2-{[(2S)-1-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-5-carbamimidamido-2-[2-(methylamino)acetamido]pentanamido]-3-methylbutanamido]-3-(4-hydroxyphenyl)propanamido]-3-methylbutanamido]-3-(1H-imidazol-4-yl)propanoyl]pyrrolidin-2-yl]formamido}propanoic acid acetic acid hydrate
• Synonyms: [Sar1, Val5, Ala8]-Angiotensin II acetate salt hydrate; 沙拉新; [Sar1, Val5, Ala8]-血管紧张素 II 乙酸盐 水合物

Database IDs

• MDL Number: MFCD01939339
• PubChem SID: 24890641; 162227860
• PubChem CID: 11954381

CALCULATED PROPERTIES

• Acid pKa: 3.315412
• H Acceptors: 15
• H Donor: 13
• LogD (pH = 5.5): -7.6305203
• LogD (pH = 7.4): -5.219136
• Log P: -4.290889
• Molar Refractivity: 244.5618 cm^3
• Polarizability: 91.12917 Å^3
• Polar Surface Area: 355.05 Å^2
• Rotatable Bonds: 25
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: powder

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 ... AGTR1(185)rat ... Agtr1(24180)

Product Information

• Purity: ≥97% (HPLC)

DETAILS

Sigma Aldrich - A2275

Amino Acid Sequence
Sar-Arg-Val-Tyr-Val-His-Pro-Ala
Biochem/physiol Actions
竞争性血管紧张素 II 拮抗剂，抑制大鼠体内的血管紧张素 II 的升压效应，降低人体内血压。