tert-butyl N-[(2S)-1-[[(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]amino]-3-oxidanyl-1-oxidanylidene-propan-2-yl]carbamate

Systemtic Name: tert-butyl N-[(2S)-1-[[(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]amino]-3-oxidanyl-1-oxidanylidene-propan-2-yl]carbamate Openeye Name: tert-butyl N-[(1S)-2-[[(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]amino]-1-(hydroxymethyl)-2-oxo-ethyl]carbamate CAS Name: N-[(2S)-1-[[(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]amino]-3-hydroxy-1-oxopropan-2-yl]carbamic acid tert-butyl ester IUPAC Name: tert-butyl N-[(2S)-1-[[(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]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate Traditional Name: N-[(1S)-2-[[(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]amino]-2-keto-1-methylol-ethyl]carbamic acid tert-butyl ester Formula: C43H66N6O11S MolecularWeight: 875.08274

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Descriptors Computed from Structure

Canonical SMILES:

CCCCC1C(=O)NC(CC2=CC=C(C=C2)OCCCCC(C(=O)N1)NC(=O)C(CO)NC(=O)OC(C)(C)C)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)[C@H](CO)NC(=O)OC(C)(C)C)[C@@H](CN(CCC(C)C)S(=O)(=O)C3=CC=C(C=C3)NC(=O)C)O

InChI

InChI=1S/C43H66N6O11S/c1-8-9-12-34-40(54)47-36(38(52)26-49(23-22-28(2)3)61(57,58)33-20-16-31(17-21-33)44-29(4)51)25-30-14-18-32(19-15-30)59-24-11-10-13-35(39(53)45-34)46-41(55)37(27-50)48-42(56)60-43(5,6)7/h14-21,28,34-38,50,52H,8-13,22-27H2,1-7H3,(H,44,51)(H,45,53)(H,46,55)(H,47,54)(H,48,56)/t34-,35-,36+,37+,38-/m1/s1