(2S)-N-[(2S)-1-[[(2S)-1-[(2S)-2-[[2-[[(2S)-1-[[2-[[(2S,3R)-1-Amino-3-Hydroxy-1-Oxobutan-2-Yl]Amino]-2-Oxoethyl]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)-3-Methyl-2-[[(2S)-5-Oxopyrrolidine-2-Carbonyl]Amino]Butanoyl]Amino]Butanediamide
[CAS# 106018-36-4]

Identification

• Name: (2S)-N-[(2S)-1-[[(2S)-1-[(2S)-2-[[2-[[(2S)-1-[[2-[[(2S,3R)-1-Amino-3-Hydroxy-1-Oxobutan-2-Yl]Amino]-2-Oxoethyl]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)-3-Methyl-2-[[(2S)-5-Oxopyrrolidine-2-Carbonyl]Amino]Butanoyl]Amino]Butanediamide
• Synonyms: (2S)-N-[(1S)-2-[[(1S)-2-[(2S)-2-[[2-[[(1S)-2-[[2-[[(1S,2R)-1-Carbamoyl-2-Hydroxy-Propyl]Amino]-2-Oxo-Ethyl]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)-3-Methyl-2-[[(2S)-5-Oxopyrrolidine-2-Carbonyl]Amino]Butanoyl]Amino]Butanediamide; (2S)-N-[(1S)-2-[[(1S)-2-[(2S)-2-[[[2-[[(1S)-2-[[2-[[(1S,2R)-1-Carbamoyl-2-Hydroxypropyl]Amino]-2-Oxoethyl]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)-3-Methyl-1-Oxo-2-[[Oxo-[(2S)-5-Oxo-2-Pyrrolidinyl]Methyl]Amino]Butyl]Amino]Butanediamide; (2S)-N-[(1S)-1-(Benzyl)-2-[[(1S)-2-[(2S)-2-[[2-[[(1S)-2-[[2-[[(1S,2R)-1-Carbamoyl-2-Hydroxy-Propyl]Amino]-2-Keto-Ethyl]Amino]-1-(1H-Indol-3-Ylmethyl)-2-Keto-Ethyl]Amino]-2-Keto-Ethyl]Carbamoyl]Pyrrolidin-1-Yl]-2-Keto-1-Methylol-Ethyl]Amino]-2-Keto-Ethyl]-2-[[(2S)-3-Methyl-2-(Pyroglutamoylamino)Butanoyl]Amino]Succinamide
• Molecular Formula: C₅₀H₆₇N₁₃O₁₄
• Molecular Weight: 1074.16
• CAS Registry Number: 106018-36-4
• 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)C(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)NCC(=O)N[C@H](C(=O)N)[C@H](O)C
• InChI: 1S/C50H67N13O14/c1-25(2)41(62-45(72)31-15-16-38(67)56-31)49(76)59-34(20-37(51)66)47(74)58-32(18-27-10-5-4-6-11-27)46(73)60-35(24-64)50(77)63-17-9-14-36(63)48(75)55-22-39(68)57-33(19-28-21-53-30-13-8-7-12-29(28)30)44(71)54-23-40(69)61-42(26(3)65)43(52)70/h4-8,10-13,21,25-26,31-36,41-42,53,64-65H,9,14-20,22-24H2,1-3H3,(H2,51,66)(H2,52,70)(H,54,71)(H,55,75)(H,56,67)(H,57,68)(H,58,74)(H,59,76)(H,60,73)(H,61,69)(H,62,72)/t26-,31+,32+,33+,34+,35+,36+,41+,42+/m1/s1
• InChIKey: NHXHBXCOYZFUSO-VCGRHRPCSA-N
• Protein Sequence: Pyr-Val-Asn-Phe-Ser-Pro-Gly-Trp-Gly-Thr-NH2

Properties

• Density: 1.384g/cm³ (Cal.)
• Boiling point: 1692.778°C at 760 mmHg (Cal.)
• Flash point: 977.557°C (Cal.)