3-[(2S,5S,8S,11R,14S,17S,20S)-8-(4-azanylbutyl)-17-(2-azanyl-2-oxidanylidene-ethyl)-5-[3-[bis(azanyl)methylideneamino]propyl]-14-[(4-hydroxyphenyl)methyl]-3,6,9,12,15,18,21-heptakis(oxidanylidene)-20-(phenylmethyl)-11-(sulfanylmethyl)-1,4,7,10,13,16,19-heptazacyclohenicos-2-yl]propanamide

Systemtic Name: 3-[(2S,5S,8S,11R,14S,17S,20S)-8-(4-azanylbutyl)-17-(2-azanyl-2-oxidanylidene-ethyl)-5-[3-[bis(azanyl)methylideneamino]propyl]-14-[(4-hydroxyphenyl)methyl]-3,6,9,12,15,18,21-heptakis(oxidanylidene)-20-(phenylmethyl)-11-(sulfanylmethyl)-1,4,7,10,13,16,19-heptazacyclohenicos-2-yl]propanamide Openeye Name: 3-[(2S,5S,8S,11R,14S,17S,20S)-8-(4-aminobutyl)-17-(2-amino-2-oxo-ethyl)-20-benzyl-5-(3-guanidinopropyl)-14-[(4-hydroxyphenyl)methyl]-3,6,9,12,15,18,21-heptaoxo-11-(sulfanylmethyl)-1,4,7,10,13,16,19-heptazacyclohenicos-2-yl]propanamide CAS Name: 3-[(2S,5S,8S,11R,14S,17S,20S)-8-(4-aminobutyl)-17-(2-amino-2-oxoethyl)-5-[3-(diaminomethylideneamino)propyl]-14-[(4-hydroxyphenyl)methyl]-11-(mercaptomethyl)-3,6,9,12,15,18,21-heptaoxo-20-(phenylmethyl)-1,4,7,10,13,16,19-heptazacycloheneicos-2-yl]propanamide IUPAC Name: 3-[(2S,5S,8S,11R,14S,17S,20S)-8-(4-aminobutyl)-17-(2-amino-2-oxoethyl)-20-benzyl-5-[3-(diaminomethylideneamino)propyl]-14-[(4-hydroxyphenyl)methyl]-3,6,9,12,15,18,21-heptaoxo-11-(sulfanylmethyl)-1,4,7,10,13,16,19-heptazacyclohenicos-2-yl]propanamide Traditional Name: 3-[(2S,5S,8S,11R,14S,17S,20S)-8-(4-aminobutyl)-17-(2-amino-2-keto-ethyl)-20-benzyl-5-(3-guanidinopropyl)-14-(4-hydroxybenzyl)-3,6,9,12,15,18,21-heptaketo-11-(mercaptomethyl)-1,4,7,10,13,16,19-heptazacycloheneicos-2-yl]propionamide Formula: C42H61N13O10S MolecularWeight: 940.07984

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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)NC(C(=O)N2)CC(=O)N)CC3=CC=C(C=C3)O)CS)CCCCN)CCCN=C(N)N)CCC(=O)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)N[C@H](C(=O)N2)CC(=O)N)CC3=CC=C(C=C3)O)CS)CCCCN)CCCN=C(N)N)CCC(=O)N

InChI

InChI=1S/C42H61N13O10S/c43-17-5-4-9-26-36(60)55-32(22-66)41(65)53-30(20-24-11-13-25(56)14-12-24)39(63)54-31(21-34(45)58)40(64)52-29(19-23-7-2-1-3-8-23)38(62)51-28(15-16-33(44)57)37(61)50-27(35(59)49-26)10-6-18-48-42(46)47/h1-3,7-8,11-14,26-32,56,66H,4-6,9-10,15-22,43H2,(H2,44,57)(H2,45,58)(H,49,59)(H,50,61)(H,51,62)(H,52,64)(H,53,65)(H,54,63)(H,55,60)(H4,46,47,48)/t26-,27-,28-,29-,30-,31-,32-/m0/s1