2-[[1-[[(2R)-1-[[(2S)-5-[bis(azanyl)methylideneamino]-1-[[(2S)-1-[[(2S)-1,6-bis(azanyl)-1-oxidanylidene-hexan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxidanylidene-propan-2-yl]amino]-1-oxidanylidene-pentan-2-yl]amino]-1-oxidanylidene-3-phenyl-propan-2-yl]carbamoyl]-4-phenyl-cyclohexyl]carbamoyl]benzoic acid

Systemtic Name: 2-[[1-[[(2R)-1-[[(2S)-5-[bis(azanyl)methylideneamino]-1-[[(2S)-1-[[(2S)-1,6-bis(azanyl)-1-oxidanylidene-hexan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxidanylidene-propan-2-yl]amino]-1-oxidanylidene-pentan-2-yl]amino]-1-oxidanylidene-3-phenyl-propan-2-yl]carbamoyl]-4-phenyl-cyclohexyl]carbamoyl]benzoic acid Openeye Name: 2-[[1-[[(1R)-2-[[(1S)-1-[[(1S)-2-[[(1S)-5-amino-1-carbamoyl-pentyl]amino]-1-(1H-indol-3-ylmethyl)-2-oxo-ethyl]carbamoyl]-4-guanidino-butyl]amino]-1-benzyl-2-oxo-ethyl]carbamoyl]-4-phenyl-cyclohexyl]carbamoyl]benzoic acid CAS Name: 2-[[[1-[[[(2R)-1-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-oxomethyl]-4-phenylcyclohexyl]amino]-oxomethyl]benzoic acid IUPAC Name: 2-[[1-[[(2R)-1-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]-4-phenylcyclohexyl]carbamoyl]benzoic acid Traditional Name: 2-[[1-[[(1R)-2-[[(1S)-1-[[(1S)-2-[[(1S)-5-amino-1-carbamoyl-pentyl]amino]-1-(1H-indol-3-ylmethyl)-2-keto-ethyl]carbamoyl]-4-guanidino-butyl]amino]-1-benzyl-2-keto-ethyl]carbamoyl]-4-phenyl-cyclohexyl]carbamoyl]benzoic acid Formula: C53H65N11O8 MolecularWeight: 984.1521

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Descriptors Computed from Structure

Canonical SMILES:

C1CC(CCC1C2=CC=CC=C2)(C(=O)NC(CC3=CC=CC=C3)C(=O)NC(CCCN=C(N)N)C(=O)NC(CC4=CNC5=CC=CC=C54)C(=O)NC(CCCCN)C(=O)N)NC(=O)C6=CC=CC=C6C(=O)O

Isomeric SMILES

C1CC(CCC1C2=CC=CC=C2)(C(=O)N[C@H](CC3=CC=CC=C3)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC4=CNC5=CC=CC=C54)C(=O)N[C@@H](CCCCN)C(=O)N)NC(=O)C6=CC=CC=C6C(=O)O

InChI

InChI=1S/C53H65N11O8/c54-28-12-11-22-41(45(55)65)60-49(69)44(31-36-32-59-40-21-10-9-18-37(36)40)62-47(67)42(23-13-29-58-52(56)57)61-48(68)43(30-33-14-3-1-4-15-33)63-51(72)53(26-24-35(25-27-53)34-16-5-2-6-17-34)64-46(66)38-19-7-8-20-39(38)50(70)71/h1-10,14-21,32,35,41-44,59H,11-13,22-31,54H2,(H2,55,65)(H,60,69)(H,61,68)(H,62,67)(H,63,72)(H,64,66)(H,70,71)(H4,56,57,58)/t35?,41-,42-,43+,44-,53?/m0/s1