2-[(2S,8S,11S,14R)-8-[3-[bis(azanyl)methylideneamino]propyl]-11-[4-[2-(6-diazenylpyridin-3-yl)ethanoylamino]butyl]-14-[(4-hydroxyphenyl)methyl]-3,6,9,12,15-pentakis(oxidanylidene)-1,4,7,10,13-pentazacyclopentadec-2-yl]ethanoic acid

Systemtic Name: 2-[(2S,8S,11S,14R)-8-[3-[bis(azanyl)methylideneamino]propyl]-11-[4-[2-(6-diazenylpyridin-3-yl)ethanoylamino]butyl]-14-[(4-hydroxyphenyl)methyl]-3,6,9,12,15-pentakis(oxidanylidene)-1,4,7,10,13-pentazacyclopentadec-2-yl]ethanoic acid Openeye Name: 2-[(2S,8S,11S,14R)-11-[4-[[2-(6-diazenyl-3-pyridyl)acetyl]amino]butyl]-8-(3-guanidinopropyl)-14-[(4-hydroxyphenyl)methyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid CAS Name: 2-[(2S,8S,11S,14R)-8-[3-(diaminomethylideneamino)propyl]-11-[4-[[2-(6-diazenyl-3-pyridinyl)-1-oxoethyl]amino]butyl]-14-[(4-hydroxyphenyl)methyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid IUPAC Name: 2-[(2S,8S,11S,14R)-8-[3-(diaminomethylideneamino)propyl]-11-[4-[[2-(6-diazenylpyridin-3-yl)acetyl]amino]butyl]-14-[(4-hydroxyphenyl)methyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid Traditional Name: 2-[(2S,8S,11S,14R)-11-[4-[[2-(6-diazenyl-3-pyridyl)acetyl]amino]butyl]-8-(3-guanidinopropyl)-14-(4-hydroxybenzyl)-3,6,9,12,15-pentaketo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid Formula: C34H46N12O9 MolecularWeight: 766.80404

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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)CC(=O)O)CC2=CC=C(C=C2)O)CCCCNC(=O)CC3=CN=C(C=C3)N=N)CCCN=C(N)N

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)CC(=O)O)CC2=CC=C(C=C2)O)CCCCNC(=O)CC3=CN=C(C=C3)N=N)CCCN=C(N)N

InChI

InChI=1S/C34H46N12O9/c35-34(36)39-13-3-5-22-31(53)43-23(4-1-2-12-38-27(48)15-20-8-11-26(46-37)40-17-20)32(54)44-24(14-19-6-9-21(47)10-7-19)33(55)45-25(16-29(50)51)30(52)41-18-28(49)42-22/h6-11,17,22-25,37,47H,1-5,12-16,18H2,(H,38,48)(H,41,52)(H,42,49)(H,43,53)(H,44,54)(H,45,55)(H,50,51)(H4,35,36,39)/t22-,23-,24+,25-/m0/s1