2-[(1-{2-[2-(2-{2-[2-({1-[2-(2-aminopropanamido)-5-carbamimidamidopentanoyl]pyrrolidin-2-yl}formamido)acetamido]-3-(4-hydroxyphenyl)propanamido}-4-methylpentanamido)propanamido]-3-phenylpropanoyl}pyrrolidin-2-yl)formamido]-5-carbamimidamido-N-[1-carbamoyl-3-(methylsulfanyl)propyl]pentanamide

• ChemBase ID: 133285
• Molecular Formular: C59H92N18O12S
• Molecular Mass: 1277.54018
• Monoisotopic Mass: 1276.68628147
• 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)CNC(=O)C1CCCN1C(=O)C(CCCNC(=N)N)NC(=O)C(C)N
• Canonical SMILES: CSCCC(C(=O)N)NC(=O)C(NC(=O)C1CCCN1C(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(Cc1ccc(cc1)O)NC(=O)CNC(=O)C1CCCN1C(=O)C(NC(=O)C(N)C)CCCNC(=N)N)CC(C)C)C)Cc1ccccc1)CCCNC(=N)N
• InChI: InChI=1S/C59H92N18O12S/c1-33(2)29-42(74-53(85)43(30-37-19-21-38(78)22-20-37)70-47(79)32-68-54(86)45-17-11-26-76(45)56(88)41(73-49(81)34(3)60)16-10-25-67-59(64)65)52(84)69-35(4)50(82)75-44(31-36-13-7-6-8-14-36)57(89)77-27-12-18-46(77)55(87)72-40(15-9-24-66-58(62)63)51(83)71-39(48(61)80)23-28-90-5/h6-8,13-14,19-22,33-35,39-46,78H,9-12,15-18,23-32,60H2,1-5H3,(H2,61,80)(H,68,86)(H,69,84)(H,70,79)(H,71,83)(H,72,87)(H,73,81)(H,74,85)(H,75,82)(H4,62,63,66)(H4,64,65,67)
• InChIKey: GBIKRMXHJFTOHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1-{2-[2-(2-{2-[2-({1-[2-(2-aminopropanamido)-5-carbamimidamidopentanoyl]pyrrolidin-2-yl}formamido)acetamido]-3-(4-hydroxyphenyl)propanamido}-4-methylpentanamido)propanamido]-3-phenylpropanoyl}pyrrolidin-2-yl)formamido]-5-carbamimidamido-N-[1-carbamoyl-3-(methylsulfanyl)propyl]pentanamide
• IUPAC Traditional name: 2-[(1-{2-[2-(2-{2-[2-({1-[2-(2-aminopropanamido)-5-carbamimidamidopentanoyl]pyrrolidin-2-yl}formamido)acetamido]-3-(4-hydroxyphenyl)propanamido}-4-methylpentanamido)propanamido]-3-phenylpropanoyl}pyrrolidin-2-yl)formamido]-5-carbamimidamido-N-[1-carbamoyl-3-(methylsulfanyl)propyl]pentanamide
• Synonyms: SCPa; Small cardioactive peptide A; Ala-Arg-Pro-Gly-Tyr-Leu-Ala-Phe-Pro-Arg-Met amide

Database IDs

• CAS Number: 98035-79-1
• PubChem SID: 162227562
• PubChem CID: 71308649

CALCULATED PROPERTIES

• Acid pKa: 9.514195
• H Acceptors: 19
• H Donor: 17
• LogD (pH = 5.5): -10.941914
• LogD (pH = 7.4): -8.9701
• Log P: -4.583274
• Molar Refractivity: 355.0106 cm^3
• Polarizability: 129.75774 Å^3
• Polar Surface Area: 486.56 Å^2
• Rotatable Bonds: 36
• 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