(2S)-N-[(2S)-1-[[(2S)-1-[(2S)-2-[[2-[[(2S)-1-Amino-3-(1H-Indol-3-Yl)-1-Oxopropan-2-Yl]Amino]-2-Oxoethyl]Carbamoyl]Pyrrolidin-1-Yl]-3-Hydroxy-1-Oxopropan-2-Yl]Amino]-1-Oxo-3-Phenylpropan-2-Yl]-2-[[(2S)-4-Methyl-2-[[(2S)-5-Oxopyrrolidine-2-Carbonyl]Amino]Pentanoyl]Amino]Butanediamide
[CAS# 37933-92-9]

Identification

• Name: (2S)-N-[(2S)-1-[[(2S)-1-[(2S)-2-[[2-[[(2S)-1-Amino-3-(1H-Indol-3-Yl)-1-Oxopropan-2-Yl]Amino]-2-Oxoethyl]Carbamoyl]Pyrrolidin-1-Yl]-3-Hydroxy-1-Oxopropan-2-Yl]Amino]-1-Oxo-3-Phenylpropan-2-Yl]-2-[[(2S)-4-Methyl-2-[[(2S)-5-Oxopyrrolidine-2-Carbonyl]Amino]Pentanoyl]Amino]Butanediamide
• Synonyms: (2S)-N-[(1S)-2-[[(1S)-2-[(2S)-2-[[2-[[(1S)-2-Amino-1-(1H-Indol-3-Ylmethyl)-2-Oxo-Ethyl]Amino]-2-Oxo-Ethyl]Carbamoyl]Pyrrolidin-1-Yl]-1-(Hydroxymethyl)-2-Oxo-Ethyl]Amino]-2-Oxo-1-(Phenylmethyl)Ethyl]-2-[[(2S)-4-Methyl-2-[[(2S)-5-Oxopyrrolidine-2-Carbonyl]Amino]Pentanoyl]Amino]Butanediamide; (2S)-N-[(1S)-2-[[(1S)-2-[(2S)-2-[[[2-[[(1S)-2-Amino-1-(1H-Indol-3-Ylmethyl)-2-Oxoethyl]Amino]-2-Oxoethyl]Amino]-Oxomethyl]-1-Pyrrolidinyl]-1-(Hydroxymethyl)-2-Oxoethyl]Amino]-2-Oxo-1-(Phenylmethyl)Ethyl]-2-[[(2S)-4-Methyl-1-Oxo-2-[[Oxo-[(2S)-5-Oxo-2-Pyrrolidinyl]Methyl]Amino]Pentyl]Amino]Butanediamide; (2S)-N-[(1S)-2-[[(1S)-2-[(2S)-2-[[2-[[(1S)-2-Amino-1-(1H-Indol-3-Ylmethyl)-2-Keto-Ethyl]Amino]-2-Keto-Ethyl]Carbamoyl]Pyrrolidin-1-Yl]-2-Keto-1-Methylol-Ethyl]Amino]-1-(Benzyl)-2-Keto-Ethyl]-2-[[(2S)-4-Methyl-2-(Pyroglutamoylamino)Pentanoyl]Amino]Succinamide
• Molecular Formula: C₄₅H₅₉N₁₁O₁₁
• Molecular Weight: 930.03
• CAS Registry Number: 37933-92-9
• SMILES: [C@@H]3(N(C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H]1NC(=O)CC1)CC(C)C)CC(=O)N)CC2=CC=CC=C2)CO)CCC3)C(=O)NCC(=O)N[C@@H](CC4=C[NH]C5=C4C=CC=C5)C(=O)N
• InChI: 1S/C45H59N11O11/c1-24(2)17-31(52-40(62)29-14-15-37(59)50-29)41(63)54-33(20-36(46)58)43(65)53-32(18-25-9-4-3-5-10-25)42(64)55-34(23-57)45(67)56-16-8-13-35(56)44(66)49-22-38(60)51-30(39(47)61)19-26-21-48-28-12-7-6-11-27(26)28/h3-7,9-12,21,24,29-35,48,57H,8,13-20,22-23H2,1-2H3,(H2,46,58)(H2,47,61)(H,49,66)(H,50,59)(H,51,60)(H,52,62)(H,53,65)(H,54,63)(H,55,64)/t29-,30-,31-,32-,33-,34-,35-/m0/s1
• InChIKey: XFGMPZRFMGBTDI-POFDKVPJSA-N

Properties

• Density: 1.361g/cm³ (Cal.)
• Boiling point: 1517.015°C at 760 mmHg (Cal.)
• Flash point: 871.259°C (Cal.)