2-[(2S,5R,8S,11S)-11-[5-[bis(azanyl)methylideneamino]pentan-2-yl]-8-[4-[(6-diazenylpyridin-3-yl)carbonylamino]butyl]-3,6,9,12,15-pentakis(oxidanylidene)-5-(phenylmethyl)-1,4,7,10,13-pentazacyclopentadec-2-yl]ethanoic acid

Systemtic Name: 2-[(2S,5R,8S,11S)-11-[5-[bis(azanyl)methylideneamino]pentan-2-yl]-8-[4-[(6-diazenylpyridin-3-yl)carbonylamino]butyl]-3,6,9,12,15-pentakis(oxidanylidene)-5-(phenylmethyl)-1,4,7,10,13-pentazacyclopentadec-2-yl]ethanoic acid Openeye Name: 2-[(2S,5R,8S,11S)-5-benzyl-8-[4-[(6-diazenylpyridine-3-carbonyl)amino]butyl]-11-(4-guanidino-1-methyl-butyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid CAS Name: 2-[(2S,5R,8S,11S)-11-[5-(diaminomethylideneamino)pentan-2-yl]-8-[4-[[(6-diazenyl-3-pyridinyl)-oxomethyl]amino]butyl]-3,6,9,12,15-pentaoxo-5-(phenylmethyl)-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid IUPAC Name: 2-[(2S,5R,8S,11S)-5-benzyl-11-[5-(diaminomethylideneamino)pentan-2-yl]-8-[4-[(6-diazenylpyridine-3-carbonyl)amino]butyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid Traditional Name: 2-[(2S,5R,8S,11S)-5-benzyl-8-[4-[(6-diazenylnicotinoyl)amino]butyl]-11-(4-guanidino-1-methyl-butyl)-3,6,9,12,15-pentaketo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid Formula: C35H48N12O8 MolecularWeight: 764.83122

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Descriptors Computed from Structure

Canonical SMILES:

CC(CCCN=C(N)N)C1C(=O)NCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CCCCNC(=O)C2=CN=C(C=C2)N=N)CC3=CC=CC=C3)CC(=O)O

Isomeric SMILES

CC(CCCN=C(N)N)[C@H]1C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N1)CCCCNC(=O)C2=CN=C(C=C2)N=N)CC3=CC=CC=C3)CC(=O)O

InChI

InChI=1S/C35H48N12O8/c1-20(8-7-15-40-35(36)37)29-34(55)42-19-27(48)43-25(17-28(49)50)33(54)45-24(16-21-9-3-2-4-10-21)32(53)44-23(31(52)46-29)11-5-6-14-39-30(51)22-12-13-26(47-38)41-18-22/h2-4,9-10,12-13,18,20,23-25,29,38H,5-8,11,14-17,19H2,1H3,(H,39,51)(H,42,55)(H,43,48)(H,44,53)(H,45,54)(H,46,52)(H,49,50)(H4,36,37,40)/t20?,23-,24+,25-,29-/m0/s1