N-[(3S,6R,9R)-3-[(1R)-2-[(4-acetamidophenyl)sulfonyl-(3-methylbutyl)amino]-1-oxidanyl-ethyl]-6-butyl-5,8-bis(oxidanylidene)-14-oxa-4,7-diazabicyclo[13.2.2]nonadeca-1(17),15,18-trien-9-yl]pentanamide

Systemtic Name: N-[(3S,6R,9R)-3-[(1R)-2-[(4-acetamidophenyl)sulfonyl-(3-methylbutyl)amino]-1-oxidanyl-ethyl]-6-butyl-5,8-bis(oxidanylidene)-14-oxa-4,7-diazabicyclo[13.2.2]nonadeca-1(17),15,18-trien-9-yl]pentanamide Openeye Name: N-[(3S,6R,9R)-3-[(1R)-2-[(4-acetamidophenyl)sulfonyl-isopentyl-amino]-1-hydroxy-ethyl]-6-butyl-5,8-dioxo-14-oxa-4,7-diazabicyclo[13.2.2]nonadeca-1(17),15,18-trien-9-yl]pentanamide CAS Name: N-[(3S,6R,9R)-3-[(1R)-2-[(4-acetamidophenyl)sulfonyl-(3-methylbutyl)amino]-1-hydroxyethyl]-6-butyl-5,8-dioxo-14-oxa-4,7-diazabicyclo[13.2.2]nonadeca-1(17),15,18-trien-9-yl]pentanamide IUPAC Name: N-[(3S,6R,9R)-3-[(1R)-2-[(4-acetamidophenyl)sulfonyl-(3-methylbutyl)amino]-1-hydroxyethyl]-6-butyl-5,8-dioxo-14-oxa-4,7-diazabicyclo[13.2.2]nonadeca-1(17),15,18-trien-9-yl]pentanamide Traditional Name: N-[(3S,6R,9R)-3-[(1R)-2-[(4-acetamidophenyl)sulfonyl-isoamyl-amino]-1-hydroxy-ethyl]-6-butyl-5,8-diketo-14-oxa-4,7-diazabicyclo[13.2.2]nonadeca-1(17),15,18-trien-9-yl]valeramide Formula: C40H61N5O8S MolecularWeight: 772.00604

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Descriptors Computed from Structure

Canonical SMILES:

CCCCC1C(=O)NC(CC2=CC=C(C=C2)OCCCCC(C(=O)N1)NC(=O)CCCC)C(CN(CCC(C)C)S(=O)(=O)C3=CC=C(C=C3)NC(=O)C)O

Isomeric SMILES

CCCC[C@@H]1C(=O)N[C@@H](CC2=CC=C(C=C2)OCCCC[C@H](C(=O)N1)NC(=O)CCCC)[C@@H](CN(CCC(C)C)S(=O)(=O)C3=CC=C(C=C3)NC(=O)C)O

InChI

InChI=1S/C40H61N5O8S/c1-6-8-12-35-40(50)44-36(37(47)27-45(24-23-28(3)4)54(51,52)33-21-17-31(18-22-33)41-29(5)46)26-30-15-19-32(20-16-30)53-25-11-10-13-34(39(49)43-35)42-38(48)14-9-7-2/h15-22,28,34-37,47H,6-14,23-27H2,1-5H3,(H,41,46)(H,42,48)(H,43,49)(H,44,50)/t34-,35-,36+,37-/m1/s1