2-[11-[3-[bis(azanyl)methylideneamino]propyl]-14-methyl-3,6,9,12,15-pentakis(oxidanylidene)-5-(phenylmethyl)-8-propan-2-yl-1,4,7,10,13-pentazacyclopentadec-2-yl]ethanoic acid

Systemtic Name: 2-[11-[3-[bis(azanyl)methylideneamino]propyl]-14-methyl-3,6,9,12,15-pentakis(oxidanylidene)-5-(phenylmethyl)-8-propan-2-yl-1,4,7,10,13-pentazacyclopentadec-2-yl]ethanoic acid Openeye Name: 2-[5-benzyl-11-(3-guanidinopropyl)-8-isopropyl-14-methyl-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid CAS Name: 2-[11-[3-(diaminomethylideneamino)propyl]-14-methyl-3,6,9,12,15-pentaoxo-5-(phenylmethyl)-8-propan-2-yl-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid IUPAC Name: 2-[5-benzyl-11-[3-(diaminomethylideneamino)propyl]-14-methyl-3,6,9,12,15-pentaoxo-8-propan-2-yl-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid Traditional Name: 2-[5-benzyl-11-(3-guanidinopropyl)-8-isopropyl-3,6,9,12,15-pentaketo-14-methyl-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:

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

Isomeric SMILES

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

InChI

InChI=1S/C27H40N8O7/c1-14(2)21-26(42)32-17(10-7-11-30-27(28)29)23(39)31-15(3)22(38)33-19(13-20(36)37)24(40)34-18(25(41)35-21)12-16-8-5-4-6-9-16/h4-6,8-9,14-15,17-19,21H,7,10-13H2,1-3H3,(H,31,39)(H,32,42)(H,33,38)(H,34,40)(H,35,41)(H,36,37)(H4,28,29,30)