1-[(2R)-3-(1-benzothiophen-3-yl)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2,6-bis(azanyl)hexanoyl]amino]-3-thiophen-2-yl-propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]piperidine-4-carboxylic acid

Systemtic Name: 1-[(2R)-3-(1-benzothiophen-3-yl)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2,6-bis(azanyl)hexanoyl]amino]-3-thiophen-2-yl-propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]piperidine-4-carboxylic acid Openeye Name: 1-[(2R)-3-(benzothiophen-3-yl)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-(2-thienyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]piperidine-4-carboxylic acid CAS Name: 1-[(2R)-3-(1-benzothiophen-3-yl)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2,6-diamino-1-oxohexyl]amino]-1-oxo-3-thiophen-2-ylpropyl]amino]-3-(1H-indol-3-yl)-1-oxopropyl]amino]-1-oxopropyl]-4-piperidinecarboxylic acid IUPAC Name: 1-[(2R)-3-(1-benzothiophen-3-yl)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-thiophen-2-ylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]piperidine-4-carboxylic acid Traditional Name: 1-[(2R)-3-(benzothiophen-3-yl)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-(2-thienyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]isonipecotic acid Formula: C41H49N7O6S2 MolecularWeight: 800.00106

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CCC1C(=O)O)C(=O)C(CC2=CSC3=CC=CC=C32)NC(=O)C(CC4=CNC5=CC=CC=C54)NC(=O)C(CC6=CC=CS6)NC(=O)C(CCCCN)N

Isomeric SMILES

C1CN(CCC1C(=O)O)C(=O)[C@@H](CC2=CSC3=CC=CC=C32)NC(=O)[C@@H](CC4=CNC5=CC=CC=C54)NC(=O)[C@H](CC6=CC=CS6)NC(=O)[C@H](CCCCN)N

InChI

InChI=1S/C41H49N7O6S2/c42-16-6-5-11-31(43)37(49)45-34(22-28-8-7-19-55-28)39(51)46-33(20-26-23-44-32-12-3-1-9-29(26)32)38(50)47-35(21-27-24-56-36-13-4-2-10-30(27)36)40(52)48-17-14-25(15-18-48)41(53)54/h1-4,7-10,12-13,19,23-25,31,33-35,44H,5-6,11,14-18,20-22,42-43H2,(H,45,49)(H,46,51)(H,47,50)(H,53,54)/t31-,33+,34-,35+/m0/s1