(2S)-2-[[(3S,6S,13S,16S,19S)-3-(4-azanylbutyl)-6-[3-[bis(azanyl)methylideneamino]propyl]-16-(1H-indol-3-ylmethyl)-7-methyl-2,5,8,11,15,18-hexakis(oxidanylidene)-1,4,7,10,14,17-hexazabicyclo[17.3.0]docosan-13-yl]carbonylamino]-4-methyl-pentanoic acid

Systemtic Name: (2S)-2-[[(3S,6S,13S,16S,19S)-3-(4-azanylbutyl)-6-[3-[bis(azanyl)methylideneamino]propyl]-16-(1H-indol-3-ylmethyl)-7-methyl-2,5,8,11,15,18-hexakis(oxidanylidene)-1,4,7,10,14,17-hexazabicyclo[17.3.0]docosan-13-yl]carbonylamino]-4-methyl-pentanoic acid Openeye Name: (2S)-2-[[(3S,6S,13S,16S,19S)-3-(4-aminobutyl)-6-(3-guanidinopropyl)-16-(1H-indol-3-ylmethyl)-7-methyl-2,5,8,11,15,18-hexaoxo-1,4,7,10,14,17-hexazabicyclo[17.3.0]docosane-13-carbonyl]amino]-4-methyl-pentanoic acid CAS Name: (2S)-2-[[[(3S,6S,13S,16S,19S)-3-(4-aminobutyl)-6-[3-(diaminomethylideneamino)propyl]-16-(1H-indol-3-ylmethyl)-7-methyl-2,5,8,11,15,18-hexaoxo-1,4,7,10,14,17-hexazabicyclo[17.3.0]docosan-13-yl]-oxomethyl]amino]-4-methylpentanoic acid IUPAC Name: (2S)-2-[[(3S,6S,13S,16S,19S)-3-(4-aminobutyl)-6-[3-(diaminomethylideneamino)propyl]-16-(1H-indol-3-ylmethyl)-7-methyl-2,5,8,11,15,18-hexaoxo-1,4,7,10,14,17-hexazabicyclo[17.3.0]docosane-13-carbonyl]amino]-4-methylpentanoic acid Traditional Name: (2S)-2-[[(3S,6S,13S,16S,19S)-3-(4-aminobutyl)-6-(3-guanidinopropyl)-16-(1H-indol-3-ylmethyl)-2,5,8,11,15,18-hexaketo-7-methyl-1,4,7,10,14,17-hexazabicyclo[17.3.0]docosane-13-carbonyl]amino]-4-methyl-valeric acid Formula: C41H62N12O9 MolecularWeight: 867.00598

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC(C)CC(C(=O)O)NC(=O)C1CC(=O)NCC(=O)N(C(C(=O)NC(C(=O)N2CCCC2C(=O)NC(C(=O)N1)CC3=CNC4=CC=CC=C43)CCCCN)CCCN=C(N)N)C

Isomeric SMILES

CC(C)C[C@@H](C(=O)O)NC(=O)[C@@H]1CC(=O)NCC(=O)N([C@H](C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)N1)CC3=CNC4=CC=CC=C43)CCCCN)CCCN=C(N)N)C

InChI

InChI=1S/C41H62N12O9/c1-23(2)18-30(40(61)62)51-36(57)29-20-33(54)47-22-34(55)52(3)31(13-8-16-45-41(43)44)37(58)48-27(12-6-7-15-42)39(60)53-17-9-14-32(53)38(59)50-28(35(56)49-29)19-24-21-46-26-11-5-4-10-25(24)26/h4-5,10-11,21,23,27-32,46H,6-9,12-20,22,42H2,1-3H3,(H,47,54)(H,48,58)(H,49,56)(H,50,59)(H,51,57)(H,61,62)(H4,43,44,45)/t27-,28-,29-,30-,31-,32-/m0/s1