(5R,8S,11S)-11-(4-azanylbutyl)-8-[(4-hydroxyphenyl)methyl]-7,10,13-tris(oxidanylidene)-16-[2-(piperidin-4-ylcarbonylamino)ethanoylamino]-3-thia-6,9,12-triazabicyclo[12.4.0]octadeca-1(14),15,17-triene-5-carboxamide

Systemtic Name: (5R,8S,11S)-11-(4-azanylbutyl)-8-[(4-hydroxyphenyl)methyl]-7,10,13-tris(oxidanylidene)-16-[2-(piperidin-4-ylcarbonylamino)ethanoylamino]-3-thia-6,9,12-triazabicyclo[12.4.0]octadeca-1(14),15,17-triene-5-carboxamide Openeye Name: (5R,8S,11S)-11-(4-aminobutyl)-8-[(4-hydroxyphenyl)methyl]-7,10,13-trioxo-16-[[2-(piperidine-4-carbonylamino)acetyl]amino]-3-thia-6,9,12-triazabicyclo[12.4.0]octadeca-1(14),15,17-triene-5-carboxamide CAS Name: (5R,8S,11S)-11-(4-aminobutyl)-8-[(4-hydroxyphenyl)methyl]-7,10,13-trioxo-16-[[1-oxo-2-[[oxo(4-piperidinyl)methyl]amino]ethyl]amino]-3-thia-6,9,12-triazabicyclo[12.4.0]octadeca-1(14),15,17-triene-5-carboxamide IUPAC Name: (5R,8S,11S)-11-(4-aminobutyl)-8-[(4-hydroxyphenyl)methyl]-7,10,13-trioxo-16-[[2-(piperidine-4-carbonylamino)acetyl]amino]-3-thia-6,9,12-triazabicyclo[12.4.0]octadeca-1(14),15,17-triene-5-carboxamide Traditional Name: (5R,8S,11S)-11-(4-aminobutyl)-8-(4-hydroxybenzyl)-16-[[2-(isonipecotoylamino)acetyl]amino]-7,10,13-triketo-3-thia-6,9,12-triazabicyclo[12.4.0]octadeca-1(14),15,17-triene-5-carboxamide Formula: C34H46N8O7S MolecularWeight: 710.84344

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1CNCCC1C(=O)NCC(=O)NC2=CC3=C(CSCC(NC(=O)C(NC(=O)C(NC3=O)CCCCN)CC4=CC=C(C=C4)O)C(=O)N)C=C2

Isomeric SMILES

C1CNCCC1C(=O)NCC(=O)NC2=CC3=C(CSC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC3=O)CCCCN)CC4=CC=C(C=C4)O)C(=O)N)C=C2

InChI

InChI=1S/C34H46N8O7S/c35-12-2-1-3-26-33(48)41-27(15-20-4-8-24(43)9-5-20)34(49)42-28(30(36)45)19-50-18-22-6-7-23(16-25(22)32(47)40-26)39-29(44)17-38-31(46)21-10-13-37-14-11-21/h4-9,16,21,26-28,37,43H,1-3,10-15,17-19,35H2,(H2,36,45)(H,38,46)(H,39,44)(H,40,47)(H,41,48)(H,42,49)/t26-,27-,28-/m0/s1