3-({4-carbamimidamido-1-[(1-{[1-({1-[(1-{2-[(1-{[1-({1-[(1-{[1-({1-[(1-carboxy-2-hydroxyethyl)carbamoyl]-2-(4-hydroxyphenyl)ethyl}carbamoyl)-2-methylpropyl]carbamoyl}-3-methylbutyl)carbamoyl]-3-methylbutyl}carbamoyl)-2-(1H-imidazol-5-yl)ethyl]carbamoyl}-2-phenylethyl)carbamoyl]pyrrolidin-1-yl}-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl)carbamoyl]-2-methylbutyl}carbamoyl)-2-(4-hydroxyphenyl)ethyl]carbamoyl}-2-methylpropyl)carbamoyl]butyl}carbamoyl)-3-acetamidopropanoic acid

• ChemBase ID: 103753
• Molecular Formular: C87H125N21O21
• Molecular Mass: 1801.0515
• Monoisotopic Mass: 1799.93589013
• SMILES: CCC(C)C(NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(NC(=O)C(CCCNC(=N)N)NC(=O)C(CC(=O)O)NC(=O)C)C(C)C)C(=O)NC(Cc1cnc[nH]1)C(=O)N1CCCC1C(=O)NC(Cc1ccccc1)C(=O)NC(Cc1cnc[nH]1)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(C(C)C)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CO)C(=O)O
• Canonical SMILES: OCC(C(=O)O)NC(=O)C(NC(=O)C(C(C)C)NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C1CCCN1C(=O)C(NC(=O)C(C(CC)C)NC(=O)C(NC(=O)C(C(C)C)NC(=O)C(NC(=O)C(NC(=O)C)CC(=O)O)CCCNC(=N)N)Cc1ccc(cc1)O)Cc1cnc[nH]1)Cc1ccccc1)Cc1cnc[nH]1)CC(C)C)CC(C)C)Cc1ccc(cc1)O
• InChI: InChI=1S/C87H125N21O21/c1-12-49(10)72(107-80(122)63(36-53-24-28-57(112)29-25-53)102-82(124)70(47(6)7)105-73(115)58(20-16-30-92-87(88)89)96-78(120)65(39-69(113)114)95-50(11)110)84(126)103-66(38-55-41-91-44-94-55)85(127)108-31-17-21-68(108)81(123)100-61(34-51-18-14-13-15-19-51)75(117)99-64(37-54-40-90-43-93-54)77(119)97-59(32-45(2)3)74(116)98-60(33-46(4)5)79(121)106-71(48(8)9)83(125)101-62(35-52-22-26-56(111)27-23-52)76(118)104-67(42-109)86(128)129/h13-15,18-19,22-29,40-41,43-49,58-68,70-72,109,111-112H,12,16-17,20-21,30-39,42H2,1-11H3,(H,90,93)(H,91,94)(H,95,110)(H,96,120)(H,97,119)(H,98,116)(H,99,117)(H,100,123)(H,101,125)(H,102,124)(H,103,126)(H,104,118)(H,105,115)(H,106,121)(H,107,122)(H,113,114)(H,128,129)(H4,88,89,92)
• InChIKey: IUJUQXJOVSWPHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({4-carbamimidamido-1-[(1-{[1-({1-[(1-{2-[(1-{[1-({1-[(1-{[1-({1-[(1-carboxy-2-hydroxyethyl)carbamoyl]-2-(4-hydroxyphenyl)ethyl}carbamoyl)-2-methylpropyl]carbamoyl}-3-methylbutyl)carbamoyl]-3-methylbutyl}carbamoyl)-2-(1H-imidazol-5-yl)ethyl]carbamoyl}-2-phenylethyl)carbamoyl]pyrrolidin-1-yl}-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl)carbamoyl]-2-methylbutyl}carbamoyl)-2-(4-hydroxyphenyl)ethyl]carbamoyl}-2-methylpropyl)carbamoyl]butyl}carbamoyl)-3-acetamidopropanoic acid
• IUPAC Traditional name: 3-({4-carbamimidamido-1-[(1-{[1-({1-[(1-{2-[(1-{[1-({1-[(1-{[1-({1-[(1-carboxy-2-hydroxyethyl)carbamoyl]-2-(4-hydroxyphenyl)ethyl}carbamoyl)-2-methylpropyl]carbamoyl}-3-methylbutyl)carbamoyl]-3-methylbutyl}carbamoyl)-2-(3H-imidazol-4-yl)ethyl]carbamoyl}-2-phenylethyl)carbamoyl]pyrrolidin-1-yl}-3-(3H-imidazol-4-yl)-1-oxopropan-2-yl)carbamoyl]-2-methylbutyl}carbamoyl)-2-(4-hydroxyphenyl)ethyl]carbamoyl}-2-methylpropyl)carbamoyl]butyl}carbamoyl)-3-acetamidopropanoic acid
• Synonyms: Acetyl-Asp-Arg-Val-Tyr-Ile-His-Pro-Phe-His-Leu-Leu-Val-Tyr-Ser; N-Acetyl-Renin Substrate Tetradecapeptide; ANGIOTENSINOGEN,N-Acetyl-Fragment 1-14; Ac-Asp-Arg-Val-Tyr-Ile-His-Pro-Phe-His-Leu-Leu-Val-Tyr-Ser; N-Acetyl-Renin Substrate Tetradecapeptide porcine

Database IDs

• CAS Number: 66641-26-7
• MDL Number: MFCD00133568
• PubChem SID: 24899380; 162103104
• PubChem CID: 16132996

CALCULATED PROPERTIES

• Lipinski's Rule of Five: false
• Acid pKa: 3.097517
• H Acceptors: 26
• H Donor: 23
• LogD (pH = 5.5): -5.936122
• LogD (pH = 7.4): -6.617992
• Log P: -6.506389
• Molar Refractivity: 475.3785 cm^3
• Polarizability: 180.82693 Å^3
• Polar Surface Area: 653.16 Å^2
• Rotatable Bonds: 52

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: ≥97% (HPLC)

DETAILS

MP Biomedicals - 02152754

Source/Species: Porcine

Sigma Aldrich - R5380

Amino Acid Sequence
NAc-Asp-Arg-Val-Tyr-Ile-His-Pro-Phe-His-Leu-Leu-Val-Tyr-Ser