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

Systemtic Name: 2-[(2S,5S,8R,11S)-11-[3-[bis(azanyl)methylideneamino]propyl]-8-(2-methylpropyl)-3,6,9,12,15-pentakis(oxidanylidene)-5-(phenylmethyl)-1,4,7,10,13-pentazacyclopentadec-2-yl]ethanoic acid Openeye Name: 2-[(2S,5S,8R,11S)-5-benzyl-11-(3-guanidinopropyl)-8-isobutyl-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid CAS Name: 2-[(2S,5S,8R,11S)-11-[3-(diaminomethylideneamino)propyl]-8-(2-methylpropyl)-3,6,9,12,15-pentaoxo-5-(phenylmethyl)-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid IUPAC Name: 2-[(2S,5S,8R,11S)-5-benzyl-11-[3-(diaminomethylideneamino)propyl]-8-(2-methylpropyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid Traditional Name: 2-[(2S,5S,8R,11S)-5-benzyl-11-(3-guanidinopropyl)-8-isobutyl-3,6,9,12,15-pentaketo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid Formula: C27H40N8O7 MolecularWeight: 588.6559

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CC1C(=O)NC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)N1)CC2=CC=CC=C2)CC(=O)O)CCCN=C(N)N

Isomeric SMILES

CC(C)C[C@@H]1C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N1)CC2=CC=CC=C2)CC(=O)O)CCCN=C(N)N

InChI

InChI=1S/C27H40N8O7/c1-15(2)11-18-24(40)33-17(9-6-10-30-27(28)29)23(39)31-14-21(36)32-20(13-22(37)38)26(42)35-19(25(41)34-18)12-16-7-4-3-5-8-16/h3-5,7-8,15,17-20H,6,9-14H2,1-2H3,(H,31,39)(H,32,36)(H,33,40)(H,34,41)(H,35,42)(H,37,38)(H4,28,29,30)/t17-,18+,19-,20-/m0/s1