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

Systemtic Name: 2-[(2S,5R,8S,11S)-8-(4-azidobutyl)-11-[3-[bis(azanyl)methylideneamino]propyl]-3,6,9,12,15-pentakis(oxidanylidene)-5-(phenylmethyl)-1,4,7,10,13-pentazacyclopentadec-2-yl]ethanoic acid Openeye Name: 2-[(2S,5R,8S,11S)-8-(4-azidobutyl)-5-benzyl-11-(3-guanidinopropyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid CAS Name: 2-[(2S,5R,8S,11S)-8-(4-azidobutyl)-11-[3-(diaminomethylideneamino)propyl]-3,6,9,12,15-pentaoxo-5-(phenylmethyl)-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid IUPAC Name: 2-[(2S,5R,8S,11S)-8-(4-azidobutyl)-5-benzyl-11-[3-(diaminomethylideneamino)propyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid Traditional Name: 2-[(2S,5R,8S,11S)-8-(4-azidobutyl)-5-benzyl-11-(3-guanidinopropyl)-3,6,9,12,15-pentaketo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid Formula: C27H39N11O7 MolecularWeight: 629.66806

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Descriptors Computed from Structure

Canonical SMILES:

C1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CCCN=C(N)N)CCCCN=[N+]=[N-])CC2=CC=CC=C2)CC(=O)O

Isomeric SMILES

C1C(=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=[N+]=[N-])CC2=CC=CC=C2)CC(=O)O

InChI

InChI=1S/C27H39N11O7/c28-27(29)31-11-6-10-17-23(42)32-15-21(39)34-20(14-22(40)41)26(45)37-19(13-16-7-2-1-3-8-16)25(44)36-18(24(43)35-17)9-4-5-12-33-38-30/h1-3,7-8,17-20H,4-6,9-15H2,(H,32,42)(H,34,39)(H,35,43)(H,36,44)(H,37,45)(H,40,41)(H4,28,29,31)/t17-,18-,19+,20-/m0/s1