2-[(2S,5S,8S,11S,14S,17S)-5,17-bis(4-azanylbutyl)-8-[3-[bis(azanyl)methylideneamino]propyl]-14-(hydroxymethyl)-11-(2-methylpropyl)-3,6,9,12,15,18-hexakis(oxidanylidene)-1,4,7,10,13,16-hexazacyclooctadec-2-yl]ethanoic acid

Systemtic Name: 2-[(2S,5S,8S,11S,14S,17S)-5,17-bis(4-azanylbutyl)-8-[3-[bis(azanyl)methylideneamino]propyl]-14-(hydroxymethyl)-11-(2-methylpropyl)-3,6,9,12,15,18-hexakis(oxidanylidene)-1,4,7,10,13,16-hexazacyclooctadec-2-yl]ethanoic acid Openeye Name: 2-[(2S,5S,8S,11S,14S,17S)-5,17-bis(4-aminobutyl)-8-(3-guanidinopropyl)-14-(hydroxymethyl)-11-isobutyl-3,6,9,12,15,18-hexaoxo-1,4,7,10,13,16-hexazacyclooctadec-2-yl]acetic acid CAS Name: 2-[(2S,5S,8S,11S,14S,17S)-5,17-bis(4-aminobutyl)-8-[3-(diaminomethylideneamino)propyl]-14-(hydroxymethyl)-11-(2-methylpropyl)-3,6,9,12,15,18-hexaoxo-1,4,7,10,13,16-hexazacyclooctadec-2-yl]acetic acid IUPAC Name: 2-[(2S,5S,8S,11S,14S,17S)-5,17-bis(4-aminobutyl)-8-[3-(diaminomethylideneamino)propyl]-14-(hydroxymethyl)-11-(2-methylpropyl)-3,6,9,12,15,18-hexaoxo-1,4,7,10,13,16-hexazacyclooctadec-2-yl]acetic acid Traditional Name: 2-[(2S,5S,8S,11S,14S,17S)-5,17-bis(4-aminobutyl)-8-(3-guanidinopropyl)-11-isobutyl-3,6,9,12,15,18-hexaketo-14-methylol-1,4,7,10,13,16-hexazacyclooctadec-2-yl]acetic acid Formula: C31H57N11O9 MolecularWeight: 727.85258

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CC1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CCCN=C(N)N)CCCCN)CC(=O)O)CCCCN)CO

Isomeric SMILES

CC(C)C[C@H]1C(=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)N1)CCCN=C(N)N)CCCCN)CC(=O)O)CCCCN)CO

InChI

InChI=1S/C31H57N11O9/c1-17(2)14-21-28(49)42-23(16-43)30(51)39-19(9-4-6-12-33)26(47)41-22(15-24(44)45)29(50)38-18(8-3-5-11-32)25(46)37-20(27(48)40-21)10-7-13-36-31(34)35/h17-23,43H,3-16,32-33H2,1-2H3,(H,37,46)(H,38,50)(H,39,51)(H,40,48)(H,41,47)(H,42,49)(H,44,45)(H4,34,35,36)/t18-,19-,20-,21-,22-,23-/m0/s1