(2S)-N-[(1R)-1-{[(1S)-1-{[(1R)-1-{[(1R)-1-{[(1S)-1-carbamoyl-3-(methylsulfanyl)propyl]carbamoyl}-2-(1H-indol-3-yl)ethyl]carbamoyl}-2-(1H-indol-3-yl)ethyl]carbamoyl}-2-phenylethyl]carbamoyl}-2-(1H-indol-3-yl)ethyl]-2-{[(2S)-5-oxopyrrolidin-2-yl]formamido}pentanediamide

• ChemBase ID: 132509
• Molecular Formular: C57H64N12O9S
• Molecular Mass: 1093.25806
• Monoisotopic Mass: 1092.46399269
• SMILES: CSCC[C@@H](C(=O)N)NC(=O)[C@@H](Cc1c[nH]c2c1cccc2)NC(=O)[C@@H](Cc1c[nH]c2c1cccc2)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](Cc1c[nH]c2c1cccc2)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@@H]1CCC(=O)N1
• Canonical SMILES: CSCC[C@@H](C(=O)N)NC(=O)[C@@H](Cc1c[nH]c2c1cccc2)NC(=O)[C@@H](Cc1c[nH]c2c1cccc2)NC(=O)[C@@H](NC(=O)[C@@H](Cc1c[nH]c2c1cccc2)NC(=O)[C@@H](NC(=O)[C@@H]1CCC(=O)N1)CCC(=O)N)Cc1ccccc1
• InChI: InChI=1S/C57H64N12O9S/c1-79-24-23-42(51(59)72)64-55(76)46(26-33-29-60-39-16-8-5-13-36(33)39)69-57(78)48(28-35-31-62-41-18-10-7-15-38(35)41)68-54(75)45(25-32-11-3-2-4-12-32)66-56(77)47(27-34-30-61-40-17-9-6-14-37(34)40)67-53(74)44(19-21-49(58)70)65-52(73)43-20-22-50(71)63-43/h2-18,29-31,42-48,60-62H,19-28H2,1H3,(H2,58,70)(H2,59,72)(H,63,71)(H,64,76)(H,65,73)(H,66,77)(H,67,74)(H,68,75)(H,69,78)/t42-,43-,44-,45-,46+,47+,48+/m0/s1
• InChIKey: WSYRBHQWMXTCHQ-SFIKJRKMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-N-[(1R)-1-{[(1S)-1-{[(1R)-1-{[(1R)-1-{[(1S)-1-carbamoyl-3-(methylsulfanyl)propyl]carbamoyl}-2-(1H-indol-3-yl)ethyl]carbamoyl}-2-(1H-indol-3-yl)ethyl]carbamoyl}-2-phenylethyl]carbamoyl}-2-(1H-indol-3-yl)ethyl]-2-{[(2S)-5-oxopyrrolidin-2-yl]formamido}pentanediamide
• IUPAC Traditional name: (2S)-N-[(1R)-1-{[(1S)-1-{[(1R)-1-{[(1R)-1-{[(1S)-1-carbamoyl-3-(methylsulfanyl)propyl]carbamoyl}-2-(1H-indol-3-yl)ethyl]carbamoyl}-2-(1H-indol-3-yl)ethyl]carbamoyl}-2-phenylethyl]carbamoyl}-2-(1H-indol-3-yl)ethyl]-2-{[(2S)-5-oxopyrrolidin-2-yl]formamido}pentanediamide
• Synonyms: pGlu-Gln-D-Trp-Phe-D-Trp-D-Trp-Met-NH2; [pGlu5, D-Trp7,9,10]-Substance P Fragment 5-11

Database IDs

• CAS Number: 143675-79-0
• MDL Number: MFCD00214674
• PubChem SID: 162226786
• PubChem CID: 71308571

CALCULATED PROPERTIES

• Acid pKa: 11.100054
• H Acceptors: 9
• H Donor: 12
• LogD (pH = 5.5): 1.497199
• LogD (pH = 7.4): 1.4971235
• Log P: 1.4972003
• Molar Refractivity: 295.1312 cm^3
• Polarizability: 117.65029 Å^3
• Polar Surface Area: 337.25 Å^2
• Rotatable Bonds: 27
• 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: ≥90% (HPLC)