2-[3-[(2S,5S,8S,11S,14S,17S)-5,11-bis[3-[bis(azanyl)methylideneamino]propyl]-14,17-bis(1H-indol-3-ylmethyl)-3,6,9,12,15,18-hexakis(oxidanylidene)-8-(phenylmethyl)-1,4,7,10,13,16-hexazacyclooctadec-2-yl]propyl]guanidine

Systemtic Name: 2-[3-[(2S,5S,8S,11S,14S,17S)-5,11-bis[3-[bis(azanyl)methylideneamino]propyl]-14,17-bis(1H-indol-3-ylmethyl)-3,6,9,12,15,18-hexakis(oxidanylidene)-8-(phenylmethyl)-1,4,7,10,13,16-hexazacyclooctadec-2-yl]propyl]guanidine Openeye Name: 2-[3-[(2S,5S,8S,11S,14S,17S)-5-benzyl-8,17-bis(3-guanidinopropyl)-11,14-bis(1H-indol-3-ylmethyl)-3,6,9,12,15,18-hexaoxo-1,4,7,10,13,16-hexazacyclooctadec-2-yl]propyl]guanidine CAS Name: 2-[3-[(2S,5S,8S,11S,14S,17S)-5,11-bis[3-(diaminomethylideneamino)propyl]-14,17-bis(1H-indol-3-ylmethyl)-3,6,9,12,15,18-hexaoxo-8-(phenylmethyl)-1,4,7,10,13,16-hexazacyclooctadec-2-yl]propyl]guanidine IUPAC Name: 2-[3-[(2S,5S,8S,11S,14S,17S)-5-benzyl-8,17-bis[3-(diaminomethylideneamino)propyl]-11,14-bis(1H-indol-3-ylmethyl)-3,6,9,12,15,18-hexaoxo-1,4,7,10,13,16-hexazacyclooctadec-2-yl]propyl]guanidine Traditional Name: 2-[3-[(2S,5S,8S,11S,14S,17S)-5-benzyl-8,17-bis(3-guanidinopropyl)-11,14-bis(1H-indol-3-ylmethyl)-3,6,9,12,15,18-hexaketo-1,4,7,10,13,16-hexazacyclooctadec-2-yl]propyl]guanidine Formula: C49H65N17O6 MolecularWeight: 988.1507

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C=C1)CC2C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N2)CCCN=C(N)N)CCCN=C(N)N)CC3=CNC4=CC=CC=C43)CC5=CNC6=CC=CC=C65)CCCN=C(N)N

Isomeric SMILES

C1=CC=C(C=C1)C[C@H]2C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N2)CCCN=C(N)N)CCCN=C(N)N)CC3=CNC4=CC=CC=C43)CC5=CNC6=CC=CC=C65)CCCN=C(N)N

InChI

InChI=1S/C49H65N17O6/c50-47(51)56-20-8-17-35-41(67)61-36(18-9-21-57-48(52)53)42(68)64-38(23-28-11-2-1-3-12-28)44(70)62-37(19-10-22-58-49(54)55)43(69)65-40(25-30-27-60-34-16-7-5-14-32(30)34)46(72)66-39(45(71)63-35)24-29-26-59-33-15-6-4-13-31(29)33/h1-7,11-16,26-27,35-40,59-60H,8-10,17-25H2,(H,61,67)(H,62,70)(H,63,71)(H,64,68)(H,65,69)(H,66,72)(H4,50,51,56)(H4,52,53,57)(H4,54,55,58)/t35-,36-,37-,38-,39-,40-/m0/s1