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

Systemtic Name: 4-[[(2R)-3-(1-benzothiophen-3-yl)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2,6-bis(azanyl)hexanoyl]amino]-3-phenyl-propanoyl]amino]-3-naphthalen-1-yl-propanoyl]amino]propanoyl]amino]piperidine-4-carboxylic acid Openeye Name: 4-[[(2R)-3-(benzothiophen-3-yl)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-phenyl-propanoyl]amino]-3-(1-naphthyl)propanoyl]amino]propanoyl]amino]piperidine-4-carboxylic acid CAS Name: 4-[[(2R)-3-(1-benzothiophen-3-yl)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2,6-diamino-1-oxohexyl]amino]-1-oxo-3-phenylpropyl]amino]-3-(1-naphthalenyl)-1-oxopropyl]amino]-1-oxopropyl]amino]-4-piperidinecarboxylic acid IUPAC Name: 4-[[(2R)-3-(1-benzothiophen-3-yl)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-phenylpropanoyl]amino]-3-naphthalen-1-ylpropanoyl]amino]propanoyl]amino]piperidine-4-carboxylic acid Traditional Name: 4-[[(2R)-3-(benzothiophen-3-yl)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-phenyl-propanoyl]amino]-3-(1-naphthyl)propanoyl]amino]propanoyl]amino]isonipecotic acid Formula: C45H53N7O6S MolecularWeight: 820.01062

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Descriptors Computed from Structure

Canonical SMILES:

C1CNCCC1(C(=O)O)NC(=O)C(CC2=CSC3=CC=CC=C32)NC(=O)C(CC4=CC=CC5=CC=CC=C54)NC(=O)C(CC6=CC=CC=C6)NC(=O)C(CCCCN)N

Isomeric SMILES

C1CNCCC1(C(=O)O)NC(=O)[C@@H](CC2=CSC3=CC=CC=C32)NC(=O)[C@@H](CC4=CC=CC5=CC=CC=C54)NC(=O)[C@H](CC6=CC=CC=C6)NC(=O)[C@H](CCCCN)N

InChI

InChI=1S/C45H53N7O6S/c46-22-9-8-18-35(47)40(53)49-36(25-29-11-2-1-3-12-29)41(54)50-37(26-31-15-10-14-30-13-4-5-16-33(30)31)42(55)51-38(27-32-28-59-39-19-7-6-17-34(32)39)43(56)52-45(44(57)58)20-23-48-24-21-45/h1-7,10-17,19,28,35-38,48H,8-9,18,20-27,46-47H2,(H,49,53)(H,50,54)(H,51,55)(H,52,56)(H,57,58)/t35-,36-,37+,38+/m0/s1