6-azanyl-N-[(2S)-1-[[(7S,10S,13R)-7-[3-[bis(azanyl)methylideneamino]propyl]-13-(cyclohexylmethyl)-10-(1H-indol-3-ylmethyl)-2,6,9,12,15-pentakis(oxidanylidene)-1,5,8,11,14-pentazabicyclo[14.3.0]nonadecan-3-yl]amino]-1-oxidanylidene-3-phenyl-propan-2-yl]hexanamide

Systemtic Name: 6-azanyl-N-[(2S)-1-[[(7S,10S,13R)-7-[3-[bis(azanyl)methylideneamino]propyl]-13-(cyclohexylmethyl)-10-(1H-indol-3-ylmethyl)-2,6,9,12,15-pentakis(oxidanylidene)-1,5,8,11,14-pentazabicyclo[14.3.0]nonadecan-3-yl]amino]-1-oxidanylidene-3-phenyl-propan-2-yl]hexanamide Openeye Name: 6-amino-N-[(1S)-1-benzyl-2-[[(7S,10S,13R)-13-(cyclohexylmethyl)-7-(3-guanidinopropyl)-10-(1H-indol-3-ylmethyl)-2,6,9,12,15-pentaoxo-1,5,8,11,14-pentazabicyclo[14.3.0]nonadecan-3-yl]amino]-2-oxo-ethyl]hexanamide CAS Name: 6-amino-N-[(2S)-1-[[(7S,10S,13R)-13-(cyclohexylmethyl)-7-[3-(diaminomethylideneamino)propyl]-10-(1H-indol-3-ylmethyl)-2,6,9,12,15-pentaoxo-1,5,8,11,14-pentazabicyclo[14.3.0]nonadecan-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]hexanamide IUPAC Name: 6-amino-N-[(2S)-1-[[(7S,10S,13R)-13-(cyclohexylmethyl)-7-[3-(diaminomethylideneamino)propyl]-10-(1H-indol-3-ylmethyl)-2,6,9,12,15-pentaoxo-1,5,8,11,14-pentazabicyclo[14.3.0]nonadecan-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]hexanamide Traditional Name: 6-amino-N-[(1S)-1-benzyl-2-[[(7S,10S,13R)-13-(cyclohexylmethyl)-7-(3-guanidinopropyl)-10-(1H-indol-3-ylmethyl)-2,6,9,12,15-pentaketo-1,5,8,11,14-pentazabicyclo[14.3.0]nonadecan-3-yl]amino]-2-keto-ethyl]hexanamide Formula: C49H70N12O7 MolecularWeight: 939.1563

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Descriptors Computed from Structure

Canonical SMILES:

C1CCC(CC1)CC2C(=O)NC(C(=O)NC(C(=O)NCC(C(=O)N3CCCC3C(=O)N2)NC(=O)C(CC4=CC=CC=C4)NC(=O)CCCCCN)CCCN=C(N)N)CC5=CNC6=CC=CC=C65

Isomeric SMILES

C1CCC(CC1)C[C@@H]2C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(C(=O)N3CCCC3C(=O)N2)NC(=O)[C@H](CC4=CC=CC=C4)NC(=O)CCCCCN)CCCN=C(N)N)CC5=CNC6=CC=CC=C65

InChI

InChI=1S/C49H70N12O7/c50-23-11-3-8-22-42(62)56-37(26-31-14-4-1-5-15-31)44(64)60-40-30-55-43(63)36(20-12-24-53-49(51)52)57-46(66)39(28-33-29-54-35-19-10-9-18-34(33)35)58-45(65)38(27-32-16-6-2-7-17-32)59-47(67)41-21-13-25-61(41)48(40)68/h1,4-5,9-10,14-15,18-19,29,32,36-41,54H,2-3,6-8,11-13,16-17,20-28,30,50H2,(H,55,63)(H,56,62)(H,57,66)(H,58,65)(H,59,67)(H,60,64)(H4,51,52,53)/t36-,37-,38+,39-,40?,41?/m0/s1