3-[(2S,5S,11S,14R,17S,20R)-14-(1H-indol-3-ylmethyl)-2-(2-methylpropyl)-5-(2-methylsulfanylethyl)-3,6,9,12,15,18,23-heptakis(oxidanylidene)-17-(phenylmethyl)-1,4,7,10,13,16,19-heptazabicyclo[18.2.1]tricosan-11-yl]propanamide

Systemtic Name: 3-[(2S,5S,11S,14R,17S,20R)-14-(1H-indol-3-ylmethyl)-2-(2-methylpropyl)-5-(2-methylsulfanylethyl)-3,6,9,12,15,18,23-heptakis(oxidanylidene)-17-(phenylmethyl)-1,4,7,10,13,16,19-heptazabicyclo[18.2.1]tricosan-11-yl]propanamide Openeye Name: 3-[(2S,5S,11S,14R,17S,20R)-17-benzyl-14-(1H-indol-3-ylmethyl)-2-isobutyl-5-(2-methylsulfanylethyl)-3,6,9,12,15,18,23-heptaoxo-1,4,7,10,13,16,19-heptazabicyclo[18.2.1]tricosan-11-yl]propanamide CAS Name: 3-[(2S,5S,11S,14R,17S,20R)-14-(1H-indol-3-ylmethyl)-2-(2-methylpropyl)-5-[2-(methylthio)ethyl]-3,6,9,12,15,18,23-heptaoxo-17-(phenylmethyl)-1,4,7,10,13,16,19-heptazabicyclo[18.2.1]tricosan-11-yl]propanamide IUPAC Name: 3-[(2S,5S,11S,14R,17S,20R)-17-benzyl-14-(1H-indol-3-ylmethyl)-2-(2-methylpropyl)-5-(2-methylsulfanylethyl)-3,6,9,12,15,18,23-heptaoxo-1,4,7,10,13,16,19-heptazabicyclo[18.2.1]tricosan-11-yl]propanamide Traditional Name: 3-[(2S,5S,11S,14R,17S,20R)-17-benzyl-14-(1H-indol-3-ylmethyl)-2-isobutyl-3,6,9,12,15,18,23-heptaketo-5-[2-(methylthio)ethyl]-1,4,7,10,13,16,19-heptazabicyclo[18.2.1]tricosan-11-yl]propionamide Formula: C42H55N9O8S MolecularWeight: 846.0066

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CC1C(=O)NC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC2CCN1C2=O)CC3=CC=CC=C3)CC4=CNC5=CC=CC=C54)CCC(=O)N)CCSC

Isomeric SMILES

CC(C)C[C@H]1C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@@H]2CCN1C2=O)CC3=CC=CC=C3)CC4=CNC5=CC=CC=C54)CCC(=O)N)CCSC

InChI

InChI=1S/C42H55N9O8S/c1-24(2)19-34-41(58)47-30(16-18-60-3)37(54)45-23-36(53)46-29(13-14-35(43)52)38(55)50-33(21-26-22-44-28-12-8-7-11-27(26)28)40(57)49-32(20-25-9-5-4-6-10-25)39(56)48-31-15-17-51(34)42(31)59/h4-12,22,24,29-34,44H,13-21,23H2,1-3H3,(H2,43,52)(H,45,54)(H,46,53)(H,47,58)(H,48,56)(H,49,57)(H,50,55)/t29-,30-,31+,32-,33+,34-/m0/s1