(2S)-N-[(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]-2-formamido-4-phenyl-butanamide

Systemtic Name: (2S)-N-[(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]-2-formamido-4-phenyl-butanamide Openeye Name: (2S)-N-[(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]-2-formamido-4-phenyl-butanamide CAS Name: (2S)-N-[(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]-2-formamido-4-phenylbutanamide IUPAC Name: (2S)-N-[(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]-2-formamido-4-phenylbutanamide Traditional Name: (2S)-N-[(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]-2-formamido-4-phenyl-butyramide Formula: C47H65N11O7 MolecularWeight: 896.0885

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Descriptors Computed from Structure

Canonical SMILES:

C1CCC(CC1)CC2C(=O)NC(C(=O)NC(C(=O)NCCCC(C(=O)N3CCCC3C(=O)N2)NC(=O)C(CCC4=CC=CC=C4)NC=O)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)NCCC[C@@H](C(=O)N3CCC[C@H]3C(=O)N2)NC(=O)[C@H](CCC4=CC=CC=C4)NC=O)CCCN=C(N)N)CC5=CNC6=CC=CC=C65

InChI

InChI=1S/C47H65N11O7/c48-47(49)51-24-9-18-36-41(60)50-23-10-19-37(55-42(61)35(53-29-59)22-21-30-12-3-1-4-13-30)46(65)58-25-11-20-40(58)45(64)57-38(26-31-14-5-2-6-15-31)43(62)56-39(44(63)54-36)27-32-28-52-34-17-8-7-16-33(32)34/h1,3-4,7-8,12-13,16-17,28-29,31,35-40,52H,2,5-6,9-11,14-15,18-27H2,(H,50,60)(H,53,59)(H,54,63)(H,55,61)(H,56,62)(H,57,64)(H4,48,49,51)/t35-,36-,37-,38+,39-,40-/m0/s1