methyl 4-[[(2S)-1-[[(3S,9S,12S,15R,18S)-9-[3-[bis(azanyl)methylideneamino]propyl]-15-(cyclohexylmethyl)-12-(1H-indol-3-ylmethyl)-2,8,11,14,17-pentakis(oxidanylidene)-1,7,10,13,16-pentazabicyclo[16.3.0]henicosan-3-yl]amino]-1-oxidanylidene-3-phenyl-propan-2-yl]amino]-4-oxidanylidene-butanoate

Systemtic Name: methyl 4-[[(2S)-1-[[(3S,9S,12S,15R,18S)-9-[3-[bis(azanyl)methylideneamino]propyl]-15-(cyclohexylmethyl)-12-(1H-indol-3-ylmethyl)-2,8,11,14,17-pentakis(oxidanylidene)-1,7,10,13,16-pentazabicyclo[16.3.0]henicosan-3-yl]amino]-1-oxidanylidene-3-phenyl-propan-2-yl]amino]-4-oxidanylidene-butanoate Openeye Name: methyl 4-[[(1S)-1-benzyl-2-[[(3S,9S,12S,15R,18S)-15-(cyclohexylmethyl)-9-(3-guanidinopropyl)-12-(1H-indol-3-ylmethyl)-2,8,11,14,17-pentaoxo-1,7,10,13,16-pentazabicyclo[16.3.0]henicosan-3-yl]amino]-2-oxo-ethyl]amino]-4-oxo-butanoate CAS Name: 4-[[(2S)-1-[[(3S,9S,12S,15R,18S)-15-(cyclohexylmethyl)-9-[3-(diaminomethylideneamino)propyl]-12-(1H-indol-3-ylmethyl)-2,8,11,14,17-pentaoxo-1,7,10,13,16-pentazabicyclo[16.3.0]heneicosan-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid methyl ester IUPAC Name: methyl 4-[[(2S)-1-[[(3S,9S,12S,15R,18S)-15-(cyclohexylmethyl)-9-[3-(diaminomethylideneamino)propyl]-12-(1H-indol-3-ylmethyl)-2,8,11,14,17-pentaoxo-1,7,10,13,16-pentazabicyclo[16.3.0]henicosan-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoate Traditional Name: 4-[[(1S)-1-benzyl-2-[[(3S,9S,12S,15R,18S)-15-(cyclohexylmethyl)-9-(3-guanidinopropyl)-12-(1H-indol-3-ylmethyl)-2,8,11,14,17-pentaketo-1,7,10,13,16-pentazabicyclo[16.3.0]heneicosan-3-yl]amino]-2-keto-ethyl]amino]-4-keto-butyric acid methyl ester Formula: C50H69N11O9 MolecularWeight: 968.15116

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)CCC(=O)NC(CC1=CC=CC=C1)C(=O)NC2CCCNC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C3CCCN3C2=O)CC4CCCCC4)CC5=CNC6=CC=CC=C65)CCCN=C(N)N

Isomeric SMILES

COC(=O)CCC(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@H]2CCCNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H]3CCCN3C2=O)CC4CCCCC4)CC5=CNC6=CC=CC=C65)CCCN=C(N)N

InChI

InChI=1S/C50H69N11O9/c1-70-43(63)23-22-42(62)56-38(27-31-13-4-2-5-14-31)45(65)58-37-20-11-24-53-44(64)36(19-10-25-54-50(51)52)57-47(67)40(29-33-30-55-35-18-9-8-17-34(33)35)59-46(66)39(28-32-15-6-3-7-16-32)60-48(68)41-21-12-26-61(41)49(37)69/h2,4-5,8-9,13-14,17-18,30,32,36-41,55H,3,6-7,10-12,15-16,19-29H2,1H3,(H,53,64)(H,56,62)(H,57,67)(H,58,65)(H,59,66)(H,60,68)(H4,51,52,54)/t36-,37-,38-,39+,40-,41-/m0/s1