2-[2-amino-4-(methylsulfanyl)butanamido]-N-(1-{[1-({1-[(1-{2-[(4-carbamimidamido-1-{[1-carbamoyl-3-(methylsulfanyl)propyl]carbamoyl}butyl)carbamoyl]pyrrolidin-1-yl}-1-oxo-3-phenylpropan-2-yl)carbamoyl]ethyl}carbamoyl)-3-methylbutyl]carbamoyl}-2-(4-hydroxyphenyl)ethyl)butanediamide

• ChemBase ID: 134389
• Molecular Formular: C52H80N14O11S2
• Molecular Mass: 1141.4088
• Monoisotopic Mass: 1140.55724145
• SMILES: CC(C)CC(C(=O)NC(C)C(=O)NC(Cc1ccccc1)C(=O)N1CCCC1C(=O)NC(CCCNC(=N)N)C(=O)NC(CCSC)C(=O)N)NC(=O)C(Cc1ccc(cc1)O)NC(=O)C(CC(=O)N)NC(=O)C(CCSC)N
• Canonical SMILES: CSCCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1CCCC1C(=O)NC(C(=O)NC(C(=O)N)CCSC)CCCNC(=N)N)Cc1ccccc1)C)CC(C)C)Cc1ccc(cc1)O)CC(=O)N)N
• InChI: InChI=1S/C52H80N14O11S2/c1-29(2)25-37(63-48(74)38(26-32-15-17-33(67)18-16-32)64-49(75)39(28-42(54)68)62-45(71)34(53)19-23-78-4)47(73)59-30(3)44(70)65-40(27-31-11-7-6-8-12-31)51(77)66-22-10-14-41(66)50(76)61-36(13-9-21-58-52(56)57)46(72)60-35(43(55)69)20-24-79-5/h6-8,11-12,15-18,29-30,34-41,67H,9-10,13-14,19-28,53H2,1-5H3,(H2,54,68)(H2,55,69)(H,59,73)(H,60,72)(H,61,76)(H,62,71)(H,63,74)(H,64,75)(H,65,70)(H4,56,57,58)
• InChIKey: IDATZUYVZKJKRE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-amino-4-(methylsulfanyl)butanamido]-N-(1-{[1-({1-[(1-{2-[(4-carbamimidamido-1-{[1-carbamoyl-3-(methylsulfanyl)propyl]carbamoyl}butyl)carbamoyl]pyrrolidin-1-yl}-1-oxo-3-phenylpropan-2-yl)carbamoyl]ethyl}carbamoyl)-3-methylbutyl]carbamoyl}-2-(4-hydroxyphenyl)ethyl)butanediamide
• IUPAC Traditional name: 2-[2-amino-4-(methylsulfanyl)butanamido]-N-(1-{[1-({1-[(1-{2-[(4-carbamimidamido-1-{[1-carbamoyl-3-(methylsulfanyl)propyl]carbamoyl}butyl)carbamoyl]pyrrolidin-1-yl}-1-oxo-3-phenylpropan-2-yl)carbamoyl]ethyl}carbamoyl)-3-methylbutyl]carbamoyl}-2-(4-hydroxyphenyl)ethyl)butanediamide
• Synonyms: Small Cardioactive Peptide B

Database IDs

• CAS Number: 84746-43-0
• MDL Number: MFCD00076651
• PubChem SID: 24897115; 162228665
• PubChem CID: 5142288

CALCULATED PROPERTIES

• Acid pKa: 9.516259
• H Acceptors: 15
• H Donor: 14
• LogD (pH = 5.5): -7.084126
• LogD (pH = 7.4): -5.12141
• Log P: -2.6800401
• Molar Refractivity: 308.7411 cm^3
• Polarizability: 116.39114 Å^3
• Polar Surface Area: 418.34 Å^2
• Rotatable Bonds: 34
• 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: ≥97% (HPLC)

DETAILS

Sigma Aldrich - M6779

Amino Acid Sequence
Met-Asn-Tyr-Leu-Ala-Phe-Pro-Arg-Met-NH2
Biochem/physiol Actions
Cardioactive peptide originally isolated from Aplysia.