2-[(3S,9S,12S,15S,18S)-12-(4-azanylbutyl)-9-[3-[bis(azanyl)methylideneamino]propyl]-15-(2-methylpropyl)-2,5,8,11,14,17-hexakis(oxidanylidene)-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosan-3-yl]ethanoic acid

Systemtic Name: 2-[(3S,9S,12S,15S,18S)-12-(4-azanylbutyl)-9-[3-[bis(azanyl)methylideneamino]propyl]-15-(2-methylpropyl)-2,5,8,11,14,17-hexakis(oxidanylidene)-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosan-3-yl]ethanoic acid Openeye Name: 2-[(3S,9S,12S,15S,18S)-12-(4-aminobutyl)-9-(3-guanidinopropyl)-15-isobutyl-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosan-3-yl]acetic acid CAS Name: 2-[(3S,9S,12S,15S,18S)-12-(4-aminobutyl)-9-[3-(diaminomethylideneamino)propyl]-15-(2-methylpropyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,16-hexazabicyclo[16.3.0]heneicosan-3-yl]acetic acid IUPAC Name: 2-[(3S,9S,12S,15S,18S)-12-(4-aminobutyl)-9-[3-(diaminomethylideneamino)propyl]-15-(2-methylpropyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosan-3-yl]acetic acid Traditional Name: 2-[(3S,9S,12S,15S,18S)-12-(4-aminobutyl)-9-(3-guanidinopropyl)-15-isobutyl-2,5,8,11,14,17-hexaketo-1,4,7,10,13,16-hexazabicyclo[16.3.0]heneicosan-3-yl]acetic acid Formula: C29H50N10O8 MolecularWeight: 666.7695

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CC1C(=O)NC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)N2CCCC2C(=O)N1)CC(=O)O)CCCN=C(N)N)CCCCN

Isomeric SMILES

CC(C)C[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)N1)CC(=O)O)CCCN=C(N)N)CCCCN

InChI

InChI=1S/C29H50N10O8/c1-16(2)13-19-26(45)37-18(7-3-4-10-30)25(44)36-17(8-5-11-33-29(31)32)24(43)34-15-22(40)35-20(14-23(41)42)28(47)39-12-6-9-21(39)27(46)38-19/h16-21H,3-15,30H2,1-2H3,(H,34,43)(H,35,40)(H,36,44)(H,37,45)(H,38,46)(H,41,42)(H4,31,32,33)/t17-,18-,19-,20-,21-/m0/s1