(3S)-1-benzyl-3-[(1S,2R)-2-benzyl-4-(3-ethyl-9,11,11-trimethyl-10,10-dioxo-10λ6-thia-1,9-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl)-1-hydroxy-4-oxobutyl]piperidin-2-one;(3S)-1-benzyl-3-[(1S,2R)-2-[(3,5-difluorophenyl)methyl]-4-(3-ethyl-9-methyl-10,10-dioxospiro[10λ6-thia-1,9-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraene-11,1'-cyclopropane]-6-yl)-1-hydroxy-4-oxobutyl]piperidin-2-one;(3S)-1-benzyl-3-[(1S,2R)-2-[(3,5-difluorophenyl)methyl]-4-(3-ethyl-9,11,11-trimethyl-10,10-dioxo-10λ6-thia-1,9-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl)-1-hydroxy-4-oxobutyl]piperidin-2-one;(3S)-1-benzyl-3-[(1S,2R)-4-(3-ethyl-9-methyl-10,10-dioxospiro[10λ6-thia-1,9-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraene-11,1'-cyclopropane]-6-yl)-2-[(4-fluorophenyl)methyl]-1-hydroxy-4-oxobutyl]piperidin-2-one

C152H171F5N12O20S4 — CID 161038838

IUPAC(3S)-1-benzyl-3-[(1S,2R)-2-benzyl-4-(3-ethyl-9,11,11-trimethyl-10,10-dioxo-10λ6-thia-1,9-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl)-1-hydroxy-4-oxobutyl]piperidin-2-one;(3S)-1-benzyl-3-[(1S,2R)-2-[(3,5-difluorophenyl)methyl]-4-(3-ethyl-9-methyl-10,10-dioxospiro[10λ6-thia-1,9-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraene-11,1'-cyclopropane]-6-yl)-1-hydroxy-4-oxobutyl]piperidin-2-one;(3S)-1-benzyl-3-[(1S,2R)-2-[(3,5-difluorophenyl)methyl]-4-(3-ethyl-9,11,11-trimethyl-10,10-dioxo-10λ6-thia-1,9-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl)-1-hydroxy-4-oxobutyl]piperidin-2-one;(3S)-1-benzyl-3-[(1S,2R)-4-(3-ethyl-9-methyl-10,10-dioxospiro[10λ6-thia-1,9-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraene-11,1'-cyclopropane]-6-yl)-2-[(4-fluorophenyl)methyl]-1-hydroxy-4-oxobutyl]piperidin-2-one
SMILESCCc1cn2c3c(cc(C(=O)C[C@@H](Cc4cc(F)cc(F)c4)[C@H](O)[C@@H]4CCCN(Cc5ccccc5)C4=O)cc13)N(C)S(=O)(=O)C(C)(C)C2.CCc1cn2c3c(cc(C(=O)C[C@@H](Cc4cc(F)cc(F)c4)[C@H](O)[C@@H]4CCCN(Cc5ccccc5)C4=O)cc13)N(C)S(=O)(=O)C1(CC1)C2.CCc1cn2c3c(cc(C(=O)C[C@@H](Cc4ccc(F)cc4)[C@H](O)[C@@H]4CCCN(Cc5ccccc5)C4=O)cc13)N(C)S(=O)(=O)C1(CC1)C2.CCc1cn2c3c(cc(C(=O)C[C@@H](Cc4ccccc4)[C@H](O)[C@@H]4CCCN(Cc5ccccc5)C4=O)cc13)N(C)S(=O)(=O)C(C)(C)C2
InChIInChI=1S/C38H41F2N3O5S.C38H43F2N3O5S.C38H42FN3O5S.C38H45N3O5S/c1-3-26-22-43-23-38(11-12-38)49(47,48)41(2)33-18-27(17-32(26)35(33)43)34(44)19-28(14-25-15-29(39)20-30(40)16-25)36(45)31-10-7-13-42(37(31)46)21-24-8-5-4-6-9-24;1-5-26-22-43-23-38(2,3)49(47,48)41(4)33-18-27(17-32(26)35(33)43)34(44)19-28(14-25-15-29(39)20-30(40)16-25)36(45)31-12-9-13-42(37(31)46)21-24-10-7-6-8-11-24;1-3-27-23-42-24-38(15-16-38)48(46,47)40(2)33-20-28(19-32(27)35(33)42)34(43)21-29(18-25-11-13-30(39)14-12-25)36(44)31-10-7-17-41(37(31)45)22-26-8-5-4-6-9-26;1-5-28-24-41-25-38(2,3)47(45,46)39(4)33-21-29(20-32(28)35(33)41)34(42)22-30(19-26-13-8-6-9-14-26)36(43)31-17-12-18-40(37(31)44)23-27-15-10-7-11-16-27/h4-6,8-9,15-18,20,22,28,31,36,45H,3,7,10-14,19,21,23H2,1-2H3;6-8,10-11,15-18,20,22,28,31,36,45H,5,9,12-14,19,21,23H2,1-4H3;4-6,8-9,11-14,19-20,23,29,31,36,44H,3,7,10,15-18,21-22,24H2,1-2H3;6-11,13-16,20-21,24,30-31,36,43H,5,12,17-19,22-23,25H2,1-4H3/t2*28-,31+,36+;29-,31+,36+;30-,31+,36+/m1111/s1
InChIKeyUAPOPLKGVUCFAK-WWKCLMCBSA-N
MW2709.36 g/mol
LogP24.18
Rot. Bonds40

About (3S)-1-benzyl-3-[(1S,2R)-2-benzyl-4-(3-ethyl-9,11,11-trimethyl-10,10-dioxo-10λ6-thia-1,9-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl)-1-hydroxy-4-oxobutyl]piperidin-2-one;(3S)-1-benzyl-3-[(1S,2R)-2-[(3,5-difluorophenyl)methyl]-4-(3-ethyl-9-methyl-10,10-dioxospiro[10λ6-thia-1,9-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraene-11,1'-cyclopropane]-6-yl)-1-hydroxy-4-oxobutyl]piperidin-2-one;(3S)-1-benzyl-3-[(1S,2R)-2-[(3,5-difluorophenyl)methyl]-4-(3-ethyl-9,11,11-trimethyl-10,10-dioxo-10λ6-thia-1,9-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl)-1-hydroxy-4-oxobutyl]piperidin-2-one;(3S)-1-benzyl-3-[(1S,2R)-4-(3-ethyl-9-methyl-10,10-dioxospiro[10λ6-thia-1,9-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraene-11,1'-cyclopropane]-6-yl)-2-[(4-fluorophenyl)methyl]-1-hydroxy-4-oxobutyl]piperidin-2-one

(3S)-1-benzyl-3-[(1S,2R)-2-benzyl-4-(3-ethyl-9,11,11-trimethyl-10,10-dioxo-10λ6-thia-1,9-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl)-1-hydroxy-4-oxobutyl]piperidin-2-one;(3S)-1-benzyl-3-[(1S,2R)-2-[(3,5-difluorophenyl)methyl]-4-(3-ethyl-9-methyl-10,10-dioxospiro[10λ6-thia-1,9-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraene-11,1'-cyclopropane]-6-yl)-1-hydroxy-4-oxobutyl]piperidin-2-one;(3S)-1-benzyl-3-[(1S,2R)-2-[(3,5-difluorophenyl)methyl]-4-(3-ethyl-9,11,11-trimethyl-10,10-dioxo-10λ6-thia-1,9-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl)-1-hydroxy-4-oxobutyl]piperidin-2-one;(3S)-1-benzyl-3-[(1S,2R)-4-(3-ethyl-9-methyl-10,10-dioxospiro[10λ6-thia-1,9-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraene-11,1'-cyclopropane]-6-yl)-2-[(4-fluorophenyl)methyl]-1-hydroxy-4-oxobutyl]piperidin-2-one (PubChem CID 161038838) has the molecular formula C152H171F5N12O20S4 and a molecular weight of 2709.36 g/mol. Its IUPAC name is (3S)-1-benzyl-3-[(1S,2R)-2-benzyl-4-(3-ethyl-9,11,11-trimethyl-10,10-dioxo-10λ6-thia-1,9-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl)-1-hydroxy-4-oxobutyl]piperidin-2-one;(3S)-1-benzyl-3-[(1S,2R)-2-[(3,5-difluorophenyl)methyl]-4-(3-ethyl-9-methyl-10,10-dioxospiro[10λ6-thia-1,9-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraene-11,1'-cyclopropane]-6-yl)-1-hydroxy-4-oxobutyl]piperidin-2-one;(3S)-1-benzyl-3-[(1S,2R)-2-[(3,5-difluorophenyl)methyl]-4-(3-ethyl-9,11,11-trimethyl-10,10-dioxo-10λ6-thia-1,9-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl)-1-hydroxy-4-oxobutyl]piperidin-2-one;(3S)-1-benzyl-3-[(1S,2R)-4-(3-ethyl-9-methyl-10,10-dioxospiro[10λ6-thia-1,9-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraene-11,1'-cyclopropane]-6-yl)-2-[(4-fluorophenyl)methyl]-1-hydroxy-4-oxobutyl]piperidin-2-one.

Molecular Properties

Compound Name(3S)-1-benzyl-3-[(1S,2R)-2-benzyl-4-(3-ethyl-9,11,11-trimethyl-10,10-dioxo-10λ6-thia-1,9-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl)-1-hydroxy-4-oxobutyl]piperidin-2-one;(3S)-1-benzyl-3-[(1S,2R)-2-[(3,5-difluorophenyl)methyl]-4-(3-ethyl-9-methyl-10,10-dioxospiro[10λ6-thia-1,9-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraene-11,1'-cyclopropane]-6-yl)-1-hydroxy-4-oxobutyl]piperidin-2-one;(3S)-1-benzyl-3-[(1S,2R)-2-[(3,5-difluorophenyl)methyl]-4-(3-ethyl-9,11,11-trimethyl-10,10-dioxo-10λ6-thia-1,9-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl)-1-hydroxy-4-oxobutyl]piperidin-2-one;(3S)-1-benzyl-3-[(1S,2R)-4-(3-ethyl-9-methyl-10,10-dioxospiro[10λ6-thia-1,9-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraene-11,1'-cyclopropane]-6-yl)-2-[(4-fluorophenyl)methyl]-1-hydroxy-4-oxobutyl]piperidin-2-one
PubChem CID161038838
Molecular FormulaC152H171F5N12O20S4
Molecular Weight2709.36 g/mol
Exact Mass2707.15
IUPAC Name(3S)-1-benzyl-3-[(1S,2R)-2-benzyl-4-(3-ethyl-9,11,11-trimethyl-10,10-dioxo-10λ6-thia-1,9-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl)-1-hydroxy-4-oxobutyl]piperidin-2-one;(3S)-1-benzyl-3-[(1S,2R)-2-[(3,5-difluorophenyl)methyl]-4-(3-ethyl-9-methyl-10,10-dioxospiro[10λ6-thia-1,9-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraene-11,1'-cyclopropane]-6-yl)-1-hydroxy-4-oxobutyl]piperidin-2-one;(3S)-1-benzyl-3-[(1S,2R)-2-[(3,5-difluorophenyl)methyl]-4-(3-ethyl-9,11,11-trimethyl-10,10-dioxo-10λ6-thia-1,9-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl)-1-hydroxy-4-oxobutyl]piperidin-2-one;(3S)-1-benzyl-3-[(1S,2R)-4-(3-ethyl-9-methyl-10,10-dioxospiro[10λ6-thia-1,9-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraene-11,1'-cyclopropane]-6-yl)-2-[(4-fluorophenyl)methyl]-1-hydroxy-4-oxobutyl]piperidin-2-one
SMILESCCc1cn2c3c(cc(C(=O)C[C@@H](Cc4cc(F)cc(F)c4)[C@H](O)[C@@H]4CCCN(Cc5ccccc5)C4=O)cc13)N(C)S(=O)(=O)C(C)(C)C2.CCc1cn2c3c(cc(C(=O)C[C@@H](Cc4cc(F)cc(F)c4)[C@H](O)[C@@H]4CCCN(Cc5ccccc5)C4=O)cc13)N(C)S(=O)(=O)C1(CC1)C2.CCc1cn2c3c(cc(C(=O)C[C@@H](Cc4ccc(F)cc4)[C@H](O)[C@@H]4CCCN(Cc5ccccc5)C4=O)cc13)N(C)S(=O)(=O)C1(CC1)C2.CCc1cn2c3c(cc(C(=O)C[C@@H](Cc4ccccc4)[C@H](O)[C@@H]4CCCN(Cc5ccccc5)C4=O)cc13)N(C)S(=O)(=O)C(C)(C)C2
InChIInChI=1S/C38H41F2N3O5S.C38H43F2N3O5S.C38H42FN3O5S.C38H45N3O5S/c1-3-26-22-43-23-38(11-12-38)49(47,48)41(2)33-18-27(17-32(26)35(33)43)34(44)19-28(14-25-15-29(39)20-30(40)16-25)36(45)31-10-7-13-42(37(31)46)21-24-8-5-4-6-9-24;1-5-26-22-43-23-38(2,3)49(47,48)41(4)33-18-27(17-32(26)35(33)43)34(44)19-28(14-25-15-29(39)20-30(40)16-25)36(45)31-12-9-13-42(37(31)46)21-24-10-7-6-8-11-24;1-3-27-23-42-24-38(15-16-38)48(46,47)40(2)33-20-28(19-32(27)35(33)42)34(43)21-29(18-25-11-13-30(39)14-12-25)36(44)31-10-7-17-41(37(31)45)22-26-8-5-4-6-9-26;1-5-28-24-41-25-38(2,3)47(45,46)39(4)33-21-29(20-32(28)35(33)41)34(42)22-30(19-26-13-8-6-9-14-26)36(43)31-17-12-18-40(37(31)44)23-27-15-10-7-11-16-27/h4-6,8-9,15-18,20,22,28,31,36,45H,3,7,10-14,19,21,23H2,1-2H3;6-8,10-11,15-18,20,22,28,31,36,45H,5,9,12-14,19,21,23H2,1-4H3;4-6,8-9,11-14,19-20,23,29,31,36,44H,3,7,10,15-18,21-22,24H2,1-2H3;6-11,13-16,20-21,24,30-31,36,43H,5,12,17-19,22-23,25H2,1-4H3/t2*28-,31+,36+;29-,31+,36+;30-,31+,36+/m1111/s1
InChIKeyUAPOPLKGVUCFAK-WWKCLMCBSA-N
XLogP24.18
TPSA399.68 Ų
H-Bond Donors4
H-Bond Acceptors24
Rotatable Bonds40
Heavy Atoms193
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002709.36
LogP ≤ 524.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1024

Analyze (3S)-1-benzyl-3-[(1S,2R)-2-benzyl-4-(3-ethyl-9,11,11-trimethyl-10,10-dioxo-10λ6-thia-1,9-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl)-1-hydroxy-4-oxobutyl]piperidin-2-one;(3S)-1-benzyl-3-[(1S,2R)-2-[(3,5-difluorophenyl)methyl]-4-(3-ethyl-9-methyl-10,10-dioxospiro[10λ6-thia-1,9-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraene-11,1'-cyclopropane]-6-yl)-1-hydroxy-4-oxobutyl]piperidin-2-one;(3S)-1-benzyl-3-[(1S,2R)-2-[(3,5-difluorophenyl)methyl]-4-(3-ethyl-9,11,11-trimethyl-10,10-dioxo-10λ6-thia-1,9-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl)-1-hydroxy-4-oxobutyl]piperidin-2-one;(3S)-1-benzyl-3-[(1S,2R)-4-(3-ethyl-9-methyl-10,10-dioxospiro[10λ6-thia-1,9-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraene-11,1'-cyclopropane]-6-yl)-2-[(4-fluorophenyl)methyl]-1-hydroxy-4-oxobutyl]piperidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-benzyl-3-[(1S,2R)-2-benzyl-4-(3-ethyl-9,11,11-trimethyl-10,10-dioxo-10λ6-thia-1,9-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl)-1-hydroxy-4-oxobutyl]piperidin-2-one;(3S)-1-benzyl-3-[(1S,2R)-2-[(3,5-difluorophenyl)methyl]-4-(3-ethyl-9-methyl-10,10-dioxospiro[10λ6-thia-1,9-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraene-11,1'-cyclopropane]-6-yl)-1-hydroxy-4-oxobutyl]piperidin-2-one;(3S)-1-benzyl-3-[(1S,2R)-2-[(3,5-difluorophenyl)methyl]-4-(3-ethyl-9,11,11-trimethyl-10,10-dioxo-10λ6-thia-1,9-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl)-1-hydroxy-4-oxobutyl]piperidin-2-one;(3S)-1-benzyl-3-[(1S,2R)-4-(3-ethyl-9-methyl-10,10-dioxospiro[10λ6-thia-1,9-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraene-11,1'-cyclopropane]-6-yl)-2-[(4-fluorophenyl)methyl]-1-hydroxy-4-oxobutyl]piperidin-2-one?
The IUPAC name of (3S)-1-benzyl-3-[(1S,2R)-2-benzyl-4-(3-ethyl-9,11,11-trimethyl-10,10-dioxo-10λ6-thia-1,9-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl)-1-hydroxy-4-oxobutyl]piperidin-2-one;(3S)-1-benzyl-3-[(1S,2R)-2-[(3,5-difluorophenyl)methyl]-4-(3-ethyl-9-methyl-10,10-dioxospiro[10λ6-thia-1,9-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraene-11,1'-cyclopropane]-6-yl)-1-hydroxy-4-oxobutyl]piperidin-2-one;(3S)-1-benzyl-3-[(1S,2R)-2-[(3,5-difluorophenyl)methyl]-4-(3-ethyl-9,11,11-trimethyl-10,10-dioxo-10λ6-thia-1,9-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl)-1-hydroxy-4-oxobutyl]piperidin-2-one;(3S)-1-benzyl-3-[(1S,2R)-4-(3-ethyl-9-methyl-10,10-dioxospiro[10λ6-thia-1,9-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraene-11,1'-cyclopropane]-6-yl)-2-[(4-fluorophenyl)methyl]-1-hydroxy-4-oxobutyl]piperidin-2-one (CID 161038838) is (3S)-1-benzyl-3-[(1S,2R)-2-benzyl-4-(3-ethyl-9,11,11-trimethyl-10,10-dioxo-10λ6-thia-1,9-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl)-1-hydroxy-4-oxobutyl]piperidin-2-one;(3S)-1-benzyl-3-[(1S,2R)-2-[(3,5-difluorophenyl)methyl]-4-(3-ethyl-9-methyl-10,10-dioxospiro[10λ6-thia-1,9-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraene-11,1'-cyclopropane]-6-yl)-1-hydroxy-4-oxobutyl]piperidin-2-one;(3S)-1-benzyl-3-[(1S,2R)-2-[(3,5-difluorophenyl)methyl]-4-(3-ethyl-9,11,11-trimethyl-10,10-dioxo-10λ6-thia-1,9-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl)-1-hydroxy-4-oxobutyl]piperidin-2-one;(3S)-1-benzyl-3-[(1S,2R)-4-(3-ethyl-9-methyl-10,10-dioxospiro[10λ6-thia-1,9-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraene-11,1'-cyclopropane]-6-yl)-2-[(4-fluorophenyl)methyl]-1-hydroxy-4-oxobutyl]piperidin-2-one.
What is the SMILES notation for (3S)-1-benzyl-3-[(1S,2R)-2-benzyl-4-(3-ethyl-9,11,11-trimethyl-10,10-dioxo-10λ6-thia-1,9-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl)-1-hydroxy-4-oxobutyl]piperidin-2-one;(3S)-1-benzyl-3-[(1S,2R)-2-[(3,5-difluorophenyl)methyl]-4-(3-ethyl-9-methyl-10,10-dioxospiro[10λ6-thia-1,9-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraene-11,1'-cyclopropane]-6-yl)-1-hydroxy-4-oxobutyl]piperidin-2-one;(3S)-1-benzyl-3-[(1S,2R)-2-[(3,5-difluorophenyl)methyl]-4-(3-ethyl-9,11,11-trimethyl-10,10-dioxo-10λ6-thia-1,9-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl)-1-hydroxy-4-oxobutyl]piperidin-2-one;(3S)-1-benzyl-3-[(1S,2R)-4-(3-ethyl-9-methyl-10,10-dioxospiro[10λ6-thia-1,9-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraene-11,1'-cyclopropane]-6-yl)-2-[(4-fluorophenyl)methyl]-1-hydroxy-4-oxobutyl]piperidin-2-one?
The canonical SMILES for (3S)-1-benzyl-3-[(1S,2R)-2-benzyl-4-(3-ethyl-9,11,11-trimethyl-10,10-dioxo-10λ6-thia-1,9-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl)-1-hydroxy-4-oxobutyl]piperidin-2-one;(3S)-1-benzyl-3-[(1S,2R)-2-[(3,5-difluorophenyl)methyl]-4-(3-ethyl-9-methyl-10,10-dioxospiro[10λ6-thia-1,9-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraene-11,1'-cyclopropane]-6-yl)-1-hydroxy-4-oxobutyl]piperidin-2-one;(3S)-1-benzyl-3-[(1S,2R)-2-[(3,5-difluorophenyl)methyl]-4-(3-ethyl-9,11,11-trimethyl-10,10-dioxo-10λ6-thia-1,9-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl)-1-hydroxy-4-oxobutyl]piperidin-2-one;(3S)-1-benzyl-3-[(1S,2R)-4-(3-ethyl-9-methyl-10,10-dioxospiro[10λ6-thia-1,9-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraene-11,1'-cyclopropane]-6-yl)-2-[(4-fluorophenyl)methyl]-1-hydroxy-4-oxobutyl]piperidin-2-one is CCc1cn2c3c(cc(C(=O)C[C@@H](Cc4cc(F)cc(F)c4)[C@H](O)[C@@H]4CCCN(Cc5ccccc5)C4=O)cc13)N(C)S(=O)(=O)C(C)(C)C2.CCc1cn2c3c(cc(C(=O)C[C@@H](Cc4cc(F)cc(F)c4)[C@H](O)[C@@H]4CCCN(Cc5ccccc5)C4=O)cc13)N(C)S(=O)(=O)C1(CC1)C2.CCc1cn2c3c(cc(C(=O)C[C@@H](Cc4ccc(F)cc4)[C@H](O)[C@@H]4CCCN(Cc5ccccc5)C4=O)cc13)N(C)S(=O)(=O)C1(CC1)C2.CCc1cn2c3c(cc(C(=O)C[C@@H](Cc4ccccc4)[C@H](O)[C@@H]4CCCN(Cc5ccccc5)C4=O)cc13)N(C)S(=O)(=O)C(C)(C)C2.
What is the InChIKey of (3S)-1-benzyl-3-[(1S,2R)-2-benzyl-4-(3-ethyl-9,11,11-trimethyl-10,10-dioxo-10λ6-thia-1,9-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl)-1-hydroxy-4-oxobutyl]piperidin-2-one;(3S)-1-benzyl-3-[(1S,2R)-2-[(3,5-difluorophenyl)methyl]-4-(3-ethyl-9-methyl-10,10-dioxospiro[10λ6-thia-1,9-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraene-11,1'-cyclopropane]-6-yl)-1-hydroxy-4-oxobutyl]piperidin-2-one;(3S)-1-benzyl-3-[(1S,2R)-2-[(3,5-difluorophenyl)methyl]-4-(3-ethyl-9,11,11-trimethyl-10,10-dioxo-10λ6-thia-1,9-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl)-1-hydroxy-4-oxobutyl]piperidin-2-one;(3S)-1-benzyl-3-[(1S,2R)-4-(3-ethyl-9-methyl-10,10-dioxospiro[10λ6-thia-1,9-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraene-11,1'-cyclopropane]-6-yl)-2-[(4-fluorophenyl)methyl]-1-hydroxy-4-oxobutyl]piperidin-2-one?
The InChIKey is UAPOPLKGVUCFAK-WWKCLMCBSA-N. The full InChI is InChI=1S/C38H41F2N3O5S.C38H43F2N3O5S.C38H42FN3O5S.C38H45N3O5S/c1-3-26-22-43-23-38(11-12-38)49(47,48)41(2)33-18-27(17-32(26)35(33)43)34(44)19-28(14-25-15-29(39)20-30(40)16-25)36(45)31-10-7-13-42(37(31)46)21-24-8-5-4-6-9-24;1-5-26-22-43-23-38(2,3)49(47,48)41(4)33-18-27(17-32(26)35(33)43)34(44)19-28(14-25-15-29(39)20-30(40)16-25)36(45)31-12-9-13-42(37(31)46)21-24-10-7-6-8-11-24;1-3-27-23-42-24-38(15-16-38)48(46,47)40(2)33-20-28(19-32(27)35(33)42)34(43)21-29(18-25-11-13-30(39)14-12-25)36(44)31-10-7-17-41(37(31)45)22-26-8-5-4-6-9-26;1-5-28-24-41-25-38(2,3)47(45,46)39(4)33-21-29(20-32(28)35(33)41)34(42)22-30(19-26-13-8-6-9-14-26)36(43)31-17-12-18-40(37(31)44)23-27-15-10-7-11-16-27/h4-6,8-9,15-18,20,22,28,31,36,45H,3,7,10-14,19,21,23H2,1-2H3;6-8,10-11,15-18,20,22,28,31,36,45H,5,9,12-14,19,21,23H2,1-4H3;4-6,8-9,11-14,19-20,23,29,31,36,44H,3,7,10,15-18,21-22,24H2,1-2H3;6-11,13-16,20-21,24,30-31,36,43H,5,12,17-19,22-23,25H2,1-4H3/t2*28-,31+,36+;29-,31+,36+;30-,31+,36+/m1111/s1.
What are the key properties of (3S)-1-benzyl-3-[(1S,2R)-2-benzyl-4-(3-ethyl-9,11,11-trimethyl-10,10-dioxo-10λ6-thia-1,9-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl)-1-hydroxy-4-oxobutyl]piperidin-2-one;(3S)-1-benzyl-3-[(1S,2R)-2-[(3,5-difluorophenyl)methyl]-4-(3-ethyl-9-methyl-10,10-dioxospiro[10λ6-thia-1,9-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraene-11,1'-cyclopropane]-6-yl)-1-hydroxy-4-oxobutyl]piperidin-2-one;(3S)-1-benzyl-3-[(1S,2R)-2-[(3,5-difluorophenyl)methyl]-4-(3-ethyl-9,11,11-trimethyl-10,10-dioxo-10λ6-thia-1,9-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl)-1-hydroxy-4-oxobutyl]piperidin-2-one;(3S)-1-benzyl-3-[(1S,2R)-4-(3-ethyl-9-methyl-10,10-dioxospiro[10λ6-thia-1,9-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraene-11,1'-cyclopropane]-6-yl)-2-[(4-fluorophenyl)methyl]-1-hydroxy-4-oxobutyl]piperidin-2-one?
(3S)-1-benzyl-3-[(1S,2R)-2-benzyl-4-(3-ethyl-9,11,11-trimethyl-10,10-dioxo-10λ6-thia-1,9-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl)-1-hydroxy-4-oxobutyl]piperidin-2-one;(3S)-1-benzyl-3-[(1S,2R)-2-[(3,5-difluorophenyl)methyl]-4-(3-ethyl-9-methyl-10,10-dioxospiro[10λ6-thia-1,9-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraene-11,1'-cyclopropane]-6-yl)-1-hydroxy-4-oxobutyl]piperidin-2-one;(3S)-1-benzyl-3-[(1S,2R)-2-[(3,5-difluorophenyl)methyl]-4-(3-ethyl-9,11,11-trimethyl-10,10-dioxo-10λ6-thia-1,9-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl)-1-hydroxy-4-oxobutyl]piperidin-2-one;(3S)-1-benzyl-3-[(1S,2R)-4-(3-ethyl-9-methyl-10,10-dioxospiro[10λ6-thia-1,9-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraene-11,1'-cyclopropane]-6-yl)-2-[(4-fluorophenyl)methyl]-1-hydroxy-4-oxobutyl]piperidin-2-one has a molecular weight of 2709.36 g/mol, XLogP of 24.18, 40 rotatable bonds, 4 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-benzyl-3-[(1S,2R)-2-benzyl-4-(3-ethyl-9,11,11-trimethyl-10,10-dioxo-10λ6-thia-1,9-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl)-1-hydroxy-4-oxobutyl]piperidin-2-one;(3S)-1-benzyl-3-[(1S,2R)-2-[(3,5-difluorophenyl)methyl]-4-(3-ethyl-9-methyl-10,10-dioxospiro[10λ6-thia-1,9-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraene-11,1'-cyclopropane]-6-yl)-1-hydroxy-4-oxobutyl]piperidin-2-one;(3S)-1-benzyl-3-[(1S,2R)-2-[(3,5-difluorophenyl)methyl]-4-(3-ethyl-9,11,11-trimethyl-10,10-dioxo-10λ6-thia-1,9-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl)-1-hydroxy-4-oxobutyl]piperidin-2-one;(3S)-1-benzyl-3-[(1S,2R)-4-(3-ethyl-9-methyl-10,10-dioxospiro[10λ6-thia-1,9-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraene-11,1'-cyclopropane]-6-yl)-2-[(4-fluorophenyl)methyl]-1-hydroxy-4-oxobutyl]piperidin-2-one is sourced from PubChem (CID 161038838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).