2-[(2S,8S,11S,14R)-11-[4-[4-[2-azanylethyl-[2-(3,5-dimethylpyrazol-1-yl)ethyl]amino]butanoylamino]butyl]-8-[3-[bis(azanyl)methylideneamino]propyl]-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)-11-[4-[4-[2-azanylethyl-[2-(3,5-dimethylpyrazol-1-yl)ethyl]amino]butanoylamino]butyl]-8-[3-[bis(azanyl)methylideneamino]propyl]-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-[4-[2-aminoethyl-[2-(3,5-dimethylpyrazol-1-yl)ethyl]amino]butanoylamino]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)-11-[4-[[4-[2-aminoethyl-[2-(3,5-dimethyl-1-pyrazolyl)ethyl]amino]-1-oxobutyl]amino]butyl]-8-[3-(diaminomethylideneamino)propyl]-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)-11-[4-[4-[2-aminoethyl-[2-(3,5-dimethylpyrazol-1-yl)ethyl]amino]butanoylamino]butyl]-8-[3-(diaminomethylideneamino)propyl]-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-[4-[2-aminoethyl-[2-(3,5-dimethylpyrazol-1-yl)ethyl]amino]butanoylamino]butyl]-8-(3-guanidinopropyl)-14-(4-hydroxybenzyl)-3,6,9,12,15-pentaketo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid Formula: C40H63N13O9 MolecularWeight: 870.00992

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=NN1CCN(CCCC(=O)NCCCCC2C(=O)NC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)N2)CCCN=C(N)N)CC(=O)O)CC3=CC=C(C=C3)O)CCN)C

Isomeric SMILES

CC1=CC(=NN1CCN(CCCC(=O)NCCCC[C@H]2C(=O)N[C@@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N2)CCCN=C(N)N)CC(=O)O)CC3=CC=C(C=C3)O)CCN)C

InChI

InChI=1S/C40H63N13O9/c1-25-21-26(2)53(51-25)20-19-52(18-14-41)17-6-9-33(55)44-15-4-3-7-30-38(61)49-31(22-27-10-12-28(54)13-11-27)39(62)50-32(23-35(57)58)36(59)46-24-34(56)47-29(37(60)48-30)8-5-16-45-40(42)43/h10-13,21,29-32,54H,3-9,14-20,22-24,41H2,1-2H3,(H,44,55)(H,46,59)(H,47,56)(H,48,60)(H,49,61)(H,50,62)(H,57,58)(H4,42,43,45)/t29-,30-,31+,32-/m0/s1