3-[5-[4-[[(2S)-6-azanyl-2-[[(2R)-2-[[(2S)-2-azanyl-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]butyl]-3-methyl-6-oxidanylidene-1H-pyrazin-2-yl]propanoic acid

Systemtic Name: 3-[5-[4-[[(2S)-6-azanyl-2-[[(2R)-2-[[(2S)-2-azanyl-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]butyl]-3-methyl-6-oxidanylidene-1H-pyrazin-2-yl]propanoic acid Openeye Name: 3-[5-[4-[[(2S)-6-amino-2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]butyl]-3-methyl-6-oxo-1H-pyrazin-2-yl]propanoic acid CAS Name: 3-[5-[4-[[(2S)-6-amino-2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)-1-oxopropyl]amino]-3-(1H-indol-3-yl)-1-oxopropyl]amino]-1-oxohexyl]amino]butyl]-3-methyl-6-oxo-1H-pyrazin-2-yl]propanoic acid IUPAC Name: 3-[5-[4-[[(2S)-6-amino-2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]butyl]-3-methyl-6-oxo-1H-pyrazin-2-yl]propanoic acid Traditional Name: 3-[5-[4-[[(2S)-6-amino-2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]butyl]-6-keto-3-methyl-1H-pyrazin-2-yl]propionic acid Formula: C38H50N8O7 MolecularWeight: 730.853

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(NC(=O)C(=N1)CCCCNC(=O)C(CCCCN)NC(=O)C(CC2=CNC3=CC=CC=C32)NC(=O)C(CC4=CC=C(C=C4)O)N)CCC(=O)O

Isomeric SMILES

CC1=C(NC(=O)C(=N1)CCCCNC(=O)[C@H](CCCCN)NC(=O)[C@@H](CC2=CNC3=CC=CC=C32)NC(=O)[C@H](CC4=CC=C(C=C4)O)N)CCC(=O)O

InChI

InChI=1S/C38H50N8O7/c1-23-29(16-17-34(48)49)44-37(52)32(43-23)11-5-7-19-41-36(51)31(10-4-6-18-39)45-38(53)33(21-25-22-42-30-9-3-2-8-27(25)30)46-35(50)28(40)20-24-12-14-26(47)15-13-24/h2-3,8-9,12-15,22,28,31,33,42,47H,4-7,10-11,16-21,39-40H2,1H3,(H,41,51)(H,44,52)(H,45,53)(H,46,50)(H,48,49)/t28-,31-,33+/m0/s1