(10S)-10-benzyl-6-(2,6-dimethylphenyl)-12-(2-methylpropyl)-2,2-dioxo-9-oxa-2λ6-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-13-one

C32H34N4O4S — CID 171465373

IUPAC(10S)-10-benzyl-6-(2,6-dimethylphenyl)-12-(2-methylpropyl)-2,2-dioxo-9-oxa-2λ6-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-13-one
SMILESCc1cccc(C)c1-c1cc2nc(n1)NS(=O)(=O)c1cccc(c1)C(=O)N(CC(C)C)C[C@H](Cc1ccccc1)O2
InChIInChI=1S/C32H34N4O4S/c1-21(2)19-36-20-26(16-24-12-6-5-7-13-24)40-29-18-28(30-22(3)10-8-11-23(30)4)33-32(34-29)35-41(38,39)27-15-9-14-25(17-27)31(36)37/h5-15,17-18,21,26H,16,19-20H2,1-4H3,(H,33,34,35)/t26-/m0/s1
InChIKeyHZDNVSKHYWZTMC-SANMLTNESA-N
MW570.72 g/mol
LogP5.66
Rot. Bonds5

About (10S)-10-benzyl-6-(2,6-dimethylphenyl)-12-(2-methylpropyl)-2,2-dioxo-9-oxa-2λ6-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-13-one

(10S)-10-benzyl-6-(2,6-dimethylphenyl)-12-(2-methylpropyl)-2,2-dioxo-9-oxa-2λ6-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-13-one (PubChem CID 171465373) has the molecular formula C32H34N4O4S and a molecular weight of 570.72 g/mol. Its IUPAC name is (10S)-10-benzyl-6-(2,6-dimethylphenyl)-12-(2-methylpropyl)-2,2-dioxo-9-oxa-2λ6-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-13-one.

Molecular Properties

Compound Name(10S)-10-benzyl-6-(2,6-dimethylphenyl)-12-(2-methylpropyl)-2,2-dioxo-9-oxa-2λ6-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-13-one
PubChem CID171465373
Molecular FormulaC32H34N4O4S
Molecular Weight570.72 g/mol
Exact Mass570.23
IUPAC Name(10S)-10-benzyl-6-(2,6-dimethylphenyl)-12-(2-methylpropyl)-2,2-dioxo-9-oxa-2λ6-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-13-one
SMILESCc1cccc(C)c1-c1cc2nc(n1)NS(=O)(=O)c1cccc(c1)C(=O)N(CC(C)C)C[C@H](Cc1ccccc1)O2
InChIInChI=1S/C32H34N4O4S/c1-21(2)19-36-20-26(16-24-12-6-5-7-13-24)40-29-18-28(30-22(3)10-8-11-23(30)4)33-32(34-29)35-41(38,39)27-15-9-14-25(17-27)31(36)37/h5-15,17-18,21,26H,16,19-20H2,1-4H3,(H,33,34,35)/t26-/m0/s1
InChIKeyHZDNVSKHYWZTMC-SANMLTNESA-N
XLogP5.66
TPSA101.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.72
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (10S)-10-benzyl-6-(2,6-dimethylphenyl)-12-(2-methylpropyl)-2,2-dioxo-9-oxa-2λ6-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-13-one with MolForge

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Related Compounds

(10R)-10,12-dibenzyl-6-(2,6-dimethylphenyl)-2,2-dioxo-9-oxa-2λ6-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-13-one
CID 163244938
9-benzyl-13-(2,6-dimethylphenyl)-17,17-dioxo-6-propan-2-yl-10-oxa-17λ6-thia-3,6,14,16,23-pentazatetracyclo[16.3.1.111,15.03,8]tricosa-1(22),11(23),12,14,18,20-hexaen-2-one
CID 163246632
6-(2,6-dimethylphenyl)-12-methyl-2,2-dioxo-10-phenyl-9-oxa-2λ6-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-13-one
CID 171465288
(3R)-17-(2,6-dimethylphenyl)-13,13-dioxo-2-oxa-13λ6-thia-6,14,16,19-tetrazatetracyclo[13.3.1.13,6.18,12]henicosa-1(19),8(20),9,11,15,17-hexaen-7-one
CID 163246134
18-(2,6-dimethylphenyl)-14,14-dioxospiro[2-oxa-14λ6-thia-7,15,17,20-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(20),9(21),10,12,16,18-hexaene-4,1'-cyclopropane]-8-one
CID 170667275
(16R,20R)-12-(2,6-dimethylphenyl)-8,8-dioxo-20-propan-2-yl-15-oxa-8λ6-thia-1,9,11,18,22-pentazatetracyclo[14.4.1.13,7.110,14]tricosa-3(23),4,6,10,12,14(22)-hexaen-2-one
CID 163246205
(16R,20S)-12-(2,6-dimethylphenyl)-8,8-dioxo-20-propan-2-yl-15-oxa-8λ6-thia-1,9,11,18,22-pentazatetracyclo[14.4.1.13,7.110,14]tricosa-3(23),4,6,10,12,14(22)-hexaen-2-one
CID 163246192
(10S)-10-[(3,3-dimethylbutylamino)methyl]-6-(2,6-dimethylphenyl)-12-methyl-2,2-dioxo-9-oxa-2λ6-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-13-one
CID 171464500
(11R)-6-(2,6-dimethylphenyl)-13-(1-methylpiperidin-4-yl)-11-(2-methylpropyl)-2,2-dioxo-9-oxa-2λ6-thia-3,5,13,20-tetrazatricyclo[13.3.1.14,8]icosa-1(18),4,6,8(20),15(19),16-hexaen-14-one
CID 170402136
(10S)-6-[2-methyl-6-(phenylmethoxymethyl)phenyl]-10-(2-methylpropyl)-2,2-dioxo-9-oxa-2λ6-thia-3,5,11,18-tetrazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaen-12-one
CID 170416597
(16R,20R)-12-(2,6-dimethylphenyl)-20-(2-methylpropyl)-8,8-dioxo-18-(2,2,2-trifluoroethyl)-15-oxa-8λ6-thia-1,9,11,18,22-pentazatetracyclo[14.4.1.13,7.110,14]tricosa-3(23),4,6,10,12,14(22)-hexaen-2-one
CID 163246063
18-(cyclopropylmethyl)-12-(2,6-dimethylphenyl)-8,8-dioxo-15-oxa-8λ6-thia-1,9,11,18,22-pentazatetracyclo[14.4.1.13,7.110,14]tricosa-3(23),4,6,10,12,14(22)-hexaen-2-one
CID 170667344

Frequently Asked Questions

What is the IUPAC name of (10S)-10-benzyl-6-(2,6-dimethylphenyl)-12-(2-methylpropyl)-2,2-dioxo-9-oxa-2λ6-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-13-one?
The IUPAC name of (10S)-10-benzyl-6-(2,6-dimethylphenyl)-12-(2-methylpropyl)-2,2-dioxo-9-oxa-2λ6-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-13-one (CID 171465373) is (10S)-10-benzyl-6-(2,6-dimethylphenyl)-12-(2-methylpropyl)-2,2-dioxo-9-oxa-2λ6-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-13-one.
What is the SMILES notation for (10S)-10-benzyl-6-(2,6-dimethylphenyl)-12-(2-methylpropyl)-2,2-dioxo-9-oxa-2λ6-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-13-one?
The canonical SMILES for (10S)-10-benzyl-6-(2,6-dimethylphenyl)-12-(2-methylpropyl)-2,2-dioxo-9-oxa-2λ6-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-13-one is Cc1cccc(C)c1-c1cc2nc(n1)NS(=O)(=O)c1cccc(c1)C(=O)N(CC(C)C)C[C@H](Cc1ccccc1)O2.
What is the InChIKey of (10S)-10-benzyl-6-(2,6-dimethylphenyl)-12-(2-methylpropyl)-2,2-dioxo-9-oxa-2λ6-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-13-one?
The InChIKey is HZDNVSKHYWZTMC-SANMLTNESA-N. The full InChI is InChI=1S/C32H34N4O4S/c1-21(2)19-36-20-26(16-24-12-6-5-7-13-24)40-29-18-28(30-22(3)10-8-11-23(30)4)33-32(34-29)35-41(38,39)27-15-9-14-25(17-27)31(36)37/h5-15,17-18,21,26H,16,19-20H2,1-4H3,(H,33,34,35)/t26-/m0/s1.
What are the key properties of (10S)-10-benzyl-6-(2,6-dimethylphenyl)-12-(2-methylpropyl)-2,2-dioxo-9-oxa-2λ6-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-13-one?
(10S)-10-benzyl-6-(2,6-dimethylphenyl)-12-(2-methylpropyl)-2,2-dioxo-9-oxa-2λ6-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-13-one has a molecular weight of 570.72 g/mol, XLogP of 5.66, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (10S)-10-benzyl-6-(2,6-dimethylphenyl)-12-(2-methylpropyl)-2,2-dioxo-9-oxa-2λ6-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-13-one is sourced from PubChem (CID 171465373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).