(2S)-2-Amino-3-[[(1S)-1-[[(2S)-2-[[(2S)-2-Amino-3-(1H-Indol-3-Yl)Propanoyl]Amino]-4-Methylsulfanyl-Butanoyl]Carbamoyl]-2-Phenyl-Ethyl]Carbamoyl]Propanoic Acid
[CAS# 82392-97-0]

Identification

• Name: (2S)-2-Amino-3-[[(1S)-1-[[(2S)-2-[[(2S)-2-Amino-3-(1H-Indol-3-Yl)Propanoyl]Amino]-4-Methylsulfanyl-Butanoyl]Carbamoyl]-2-Phenyl-Ethyl]Carbamoyl]Propanoic Acid
• Synonyms: (2S)-2-Amino-4-[[(1S)-2-[[(2S)-2-[[(2S)-2-Amino-3-(1H-Indol-3-Yl)Propanoyl]Amino]-4-Methylsulfanyl-Butanoyl]Amino]-2-Oxo-1-(Phenylmethyl)Ethyl]Amino]-4-Oxo-Butanoic Acid; (2S)-2-Amino-4-[[(1S)-2-[[(2S)-2-[[(2S)-2-Amino-3-(1H-Indol-3-Yl)-1-Oxopropyl]Amino]-4-(Methylthio)-1-Oxobutyl]Amino]-2-Oxo-1-(Phenylmethyl)Ethyl]Amino]-4-Oxobutanoic Acid; (2S)-2-Amino-4-[[(1S)-2-[[(2S)-2-[[(2S)-2-Amino-3-(1H-Indol-3-Yl)Propanoyl]Amino]-4-(Methylthio)Butanoyl]Amino]-1-(Benzyl)-2-Keto-Ethyl]Amino]-4-Keto-Butyric Acid
• Molecular Formula: C₂₉H₃₆N₆O₆S
• Molecular Weight: 596.70
• CAS Registry Number: 82392-97-0
• SMILES: [C@H](C(=O)NC([C@@H](NC([C@@H](N)CC1=C[NH]C2=CC=CC=C12)=O)CCSC)=O)(NC(C[C@@H](C(=O)O)N)=O)CC3=CC=CC=C3
• InChI: 1S/C29H36N6O6S/c1-42-12-11-23(34-26(37)20(30)14-18-16-32-22-10-6-5-9-19(18)22)27(38)35-28(39)24(13-17-7-3-2-4-8-17)33-25(36)15-21(31)29(40)41/h2-10,16,20-21,23-24,32H,11-15,30-31H2,1H3,(H,33,36)(H,34,37)(H,40,41)(H,35,38,39)/t20-,21-,23-,24-/m0/s1
• InChIKey: CIPNOQWGJZANPC-WMIMKTLMSA-N

Properties

• Density: 1.349g/cm³ (Cal.)
• Boiling point: 999.23°C at 760 mmHg (Cal.)
• Flash point: 558.114°C (Cal.)