2-{[1-(6-amino-2-{[1-(2-amino-5-carbamimidamidopentanoyl)-2,5-dihydro-1H-pyrrol-2-yl]formamido}hexanoyl)-2,5-dihydro-1H-pyrrol-2-yl]formamido}-N-{3-carbamoyl-1-[(1-{[1-({[(1-{[1-carbamoyl-3-(methylsulfanyl)propyl]carbamoyl}-3-methylbutyl)carbamoyl]methyl}carbamoyl)-2-phenylethyl]carbamoyl}-2-phenylethyl)carbamoyl]propyl}pentanediamide

• ChemBase ID: 131151
• Molecular Formular: C63H94N18O13S
• Molecular Mass: 1343.59826
• Monoisotopic Mass: 1342.69684616
• SMILES: CC(C)CC(C(=O)NC(CCSC)C(=O)N)NC(=O)CNC(=O)C(Cc1ccccc1)NC(=O)C(Cc1ccccc1)NC(=O)C(CCC(=O)N)NC(=O)C(CCC(=O)N)NC(=O)C1C=CCN1C(=O)C(CCCCN)NC(=O)C1C=CCN1C(=O)C(CCCNC(=N)N)N
• Canonical SMILES: NCCCCC(C(=O)N1CC=CC1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)N)CCSC)CC(C)C)Cc1ccccc1)Cc1ccccc1)CCC(=O)N)CCC(=O)N)NC(=O)C1C=CCN1C(=O)C(CCCNC(=N)N)N
• InChI: InChI=1S/C63H94N18O13S/c1-37(2)33-45(57(89)74-41(53(68)85)27-32-95-3)73-52(84)36-72-54(86)46(34-38-15-6-4-7-16-38)78-58(90)47(35-39-17-8-5-9-18-39)79-56(88)42(23-25-50(66)82)75-55(87)43(24-26-51(67)83)76-59(91)49-22-14-31-81(49)62(94)44(20-10-11-28-64)77-60(92)48-21-13-30-80(48)61(93)40(65)19-12-29-71-63(69)70/h4-9,13-18,21-22,37,40-49H,10-12,19-20,23-36,64-65H2,1-3H3,(H2,66,82)(H2,67,83)(H2,68,85)(H,72,86)(H,73,84)(H,74,89)(H,75,87)(H,76,91)(H,77,92)(H,78,90)(H,79,88)(H4,69,70,71)
• InChIKey: IZMAQANHSVBAOA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[1-(6-amino-2-{[1-(2-amino-5-carbamimidamidopentanoyl)-2,5-dihydro-1H-pyrrol-2-yl]formamido}hexanoyl)-2,5-dihydro-1H-pyrrol-2-yl]formamido}-N-{3-carbamoyl-1-[(1-{[1-({[(1-{[1-carbamoyl-3-(methylsulfanyl)propyl]carbamoyl}-3-methylbutyl)carbamoyl]methyl}carbamoyl)-2-phenylethyl]carbamoyl}-2-phenylethyl)carbamoyl]propyl}pentanediamide
• IUPAC Traditional name: 2-{[1-(6-amino-2-{[1-(2-amino-5-carbamimidamidopentanoyl)-2,5-dihydropyrrol-2-yl]formamido}hexanoyl)-2,5-dihydropyrrol-2-yl]formamido}-N-{3-carbamoyl-1-[(1-{[1-({[(1-{[1-carbamoyl-3-(methylsulfanyl)propyl]carbamoyl}-3-methylbutyl)carbamoyl]methyl}carbamoyl)-2-phenylethyl]carbamoyl}-2-phenylethyl)carbamoyl]propyl}pentanediamide
• Synonyms: Arg-δPro-Lys-δPro-Gln-Gln-Phe-Phe-Gly-Leu-Met-NH2; [Dehydro-Pro2,4]-Substance P

Database IDs

• CAS Number: 87367-30-4
• MDL Number: MFCD00076806
• PubChem SID: 162225429
• PubChem CID: 4100817

CALCULATED PROPERTIES

• Acid pKa: 11.481237
• H Acceptors: 18
• H Donor: 16
• LogD (pH = 5.5): -12.654251
• LogD (pH = 7.4): -10.5493555
• Log P: -5.6538773
• Molar Refractivity: 363.7585 cm^3
• Polarizability: 136.96402 Å^3
• Polar Surface Area: 516.63 Å^2
• Rotatable Bonds: 42
• 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

DETAILS

Sigma Aldrich - S3258

Biochem/physiol Actions
Substance P antagonist