3-[(2S,5S,8S,11R,14S)-8-(4-azanylbutyl)-5-[3-[bis(azanyl)methylideneamino]propyl]-3,6,9,12,15-pentakis(oxidanylidene)-14-(phenylmethyl)-11-(sulfanylmethyl)-1,4,7,10,13-pentazacyclopentadec-2-yl]propanamide

Systemtic Name: 3-[(2S,5S,8S,11R,14S)-8-(4-azanylbutyl)-5-[3-[bis(azanyl)methylideneamino]propyl]-3,6,9,12,15-pentakis(oxidanylidene)-14-(phenylmethyl)-11-(sulfanylmethyl)-1,4,7,10,13-pentazacyclopentadec-2-yl]propanamide Openeye Name: 3-[(2S,5S,8S,11R,14S)-8-(4-aminobutyl)-14-benzyl-5-(3-guanidinopropyl)-3,6,9,12,15-pentaoxo-11-(sulfanylmethyl)-1,4,7,10,13-pentazacyclopentadec-2-yl]propanamide CAS Name: 3-[(2S,5S,8S,11R,14S)-8-(4-aminobutyl)-5-[3-(diaminomethylideneamino)propyl]-11-(mercaptomethyl)-3,6,9,12,15-pentaoxo-14-(phenylmethyl)-1,4,7,10,13-pentazacyclopentadec-2-yl]propanamide IUPAC Name: 3-[(2S,5S,8S,11R,14S)-8-(4-aminobutyl)-14-benzyl-5-[3-(diaminomethylideneamino)propyl]-3,6,9,12,15-pentaoxo-11-(sulfanylmethyl)-1,4,7,10,13-pentazacyclopentadec-2-yl]propanamide Traditional Name: 3-[(2S,5S,8S,11R,14S)-8-(4-aminobutyl)-14-benzyl-5-(3-guanidinopropyl)-3,6,9,12,15-pentaketo-11-(mercaptomethyl)-1,4,7,10,13-pentazacyclopentadec-2-yl]propionamide Formula: C29H46N10O6S MolecularWeight: 662.80394

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C=C1)CC2C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N2)CS)CCCCN)CCCN=C(N)N)CCC(=O)N

Isomeric SMILES

C1=CC=C(C=C1)C[C@H]2C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N2)CS)CCCCN)CCCN=C(N)N)CCC(=O)N

InChI

InChI=1S/C29H46N10O6S/c30-13-5-4-9-18-25(42)39-22(16-46)28(45)38-21(15-17-7-2-1-3-8-17)27(44)37-20(11-12-23(31)40)26(43)36-19(24(41)35-18)10-6-14-34-29(32)33/h1-3,7-8,18-22,46H,4-6,9-16,30H2,(H2,31,40)(H,35,41)(H,36,43)(H,37,44)(H,38,45)(H,39,42)(H4,32,33,34)/t18-,19-,20-,21-,22-/m0/s1