2-[3-[(2S,5S,8S,14R)-5-[2-[bis(azanyl)methylideneamino]ethyl]-14-[(4-hydroxyphenyl)methyl]-8-(naphthalen-2-ylmethyl)-3,6,9,12,15-pentakis(oxidanylidene)-1,4,7,10,13-pentazacyclopentadec-2-yl]propyl]guanidine

Systemtic Name: 2-[3-[(2S,5S,8S,14R)-5-[2-[bis(azanyl)methylideneamino]ethyl]-14-[(4-hydroxyphenyl)methyl]-8-(naphthalen-2-ylmethyl)-3,6,9,12,15-pentakis(oxidanylidene)-1,4,7,10,13-pentazacyclopentadec-2-yl]propyl]guanidine Openeye Name: 2-[3-[(2S,5S,8S,14R)-5-(2-guanidinoethyl)-14-[(4-hydroxyphenyl)methyl]-8-(2-naphthylmethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]propyl]guanidine CAS Name: 2-[3-[(2S,5S,8S,14R)-5-[2-(diaminomethylideneamino)ethyl]-14-[(4-hydroxyphenyl)methyl]-8-(2-naphthalenylmethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]propyl]guanidine IUPAC Name: 2-[3-[(2S,5S,8S,14R)-5-[2-(diaminomethylideneamino)ethyl]-14-[(4-hydroxyphenyl)methyl]-8-(naphthalen-2-ylmethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]propyl]guanidine Traditional Name: 2-[3-[(2S,5S,8S,14R)-5-(2-guanidinoethyl)-14-(4-hydroxybenzyl)-3,6,9,12,15-pentaketo-8-(2-naphthylmethyl)-1,4,7,10,13-pentazacyclopentadec-2-yl]propyl]guanidine Formula: C35H45N11O6 MolecularWeight: 715.8019

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Descriptors Computed from Structure

Canonical SMILES:

C1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CC2=CC3=CC=CC=C3C=C2)CCN=C(N)N)CCCN=C(N)N)CC4=CC=C(C=C4)O

Isomeric SMILES

C1C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)CC2=CC3=CC=CC=C3C=C2)CCN=C(N)N)CCCN=C(N)N)CC4=CC=C(C=C4)O

InChI

InChI=1S/C35H45N11O6/c36-34(37)40-14-3-6-25-31(50)45-26(13-15-41-35(38)39)32(51)46-27(18-21-7-10-22-4-1-2-5-23(22)16-21)30(49)42-19-29(48)43-28(33(52)44-25)17-20-8-11-24(47)12-9-20/h1-2,4-5,7-12,16,25-28,47H,3,6,13-15,17-19H2,(H,42,49)(H,43,48)(H,44,52)(H,45,50)(H,46,51)(H4,36,37,40)(H4,38,39,41)/t25-,26-,27-,28+/m0/s1