(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

C31H32N4O5S — CID 170416597

IUPAC(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
SMILESCc1cccc(COCc2ccccc2)c1-c1cc2nc(n1)NS(=O)(=O)c1cccc(c1)C(=O)N[C@H](CC(C)C)O2
InChIInChI=1S/C31H32N4O5S/c1-20(2)15-27-33-30(36)23-12-8-14-25(16-23)41(37,38)35-31-32-26(17-28(34-31)40-27)29-21(3)9-7-13-24(29)19-39-18-22-10-5-4-6-11-22/h4-14,16-17,20,27H,15,18-19H2,1-3H3,(H,33,36)(H,32,34,35)/t27-/m0/s1
InChIKeySLELXYQFQAFPSS-MHZLTWQESA-N
MW572.69 g/mol
LogP5.46
Rot. Bonds7

About (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

(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 (PubChem CID 170416597) has the molecular formula C31H32N4O5S and a molecular weight of 572.69 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID170416597
Molecular FormulaC31H32N4O5S
Molecular Weight572.69 g/mol
Exact Mass572.21
IUPAC Name(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
SMILESCc1cccc(COCc2ccccc2)c1-c1cc2nc(n1)NS(=O)(=O)c1cccc(c1)C(=O)N[C@H](CC(C)C)O2
InChIInChI=1S/C31H32N4O5S/c1-20(2)15-27-33-30(36)23-12-8-14-25(16-23)41(37,38)35-31-32-26(17-28(34-31)40-27)29-21(3)9-7-13-24(29)19-39-18-22-10-5-4-6-11-22/h4-14,16-17,20,27H,15,18-19H2,1-3H3,(H,33,36)(H,32,34,35)/t27-/m0/s1
InChIKeySLELXYQFQAFPSS-MHZLTWQESA-N
XLogP5.46
TPSA119.51 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.69
LogP ≤ 55.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (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 with MolForge

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Related Compounds

(11R)-6-[2-(hydroxymethyl)-6-methylphenyl]-11-(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 170403169
(10R,11R)-10-(4-tert-butylphenyl)-6-(2,6-dimethylphenyl)-11-(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 170403539
(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
(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
(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
(11S)-6-(2,6-dimethylphenyl)-11-(2-methylpropyl)-12-(3-phenylmethoxycyclobutyl)-9-oxa-2λ6-thia-3,5,18-triazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaene 2,2-dioxide
CID 170416154
(3R,7R)-19-(2,6-dimethylphenyl)-5-fluoro-15,15-dioxo-2-oxa-15λ6-thia-5,8,16,18,21-pentazatetracyclo[15.3.1.110,14.03,7]docosa-1(21),10(22),11,13,17,19-hexaen-9-one
CID 170411906
17-benzyl-11-(2,6-dimethylphenyl)-20-(2-methylpropyl)-14-oxa-7λ6-thia-8,10,17,21-tetrazatetracyclo[13.4.1.12,6.19,13]docosa-2(22),3,5,9,11,13(21)-hexaene 7,7-dioxide
CID 174169279
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
(11R)-6-(2,6-dimethylphenyl)-11-(2-methylpropyl)-9-oxa-2λ6-thia-3,5,12,18-tetrazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaene 2,2-dioxide
CID 170413165
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
(11R)-6-(2-benzylpyrazol-3-yl)-11-(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 170411547

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1cccc(COCc2ccccc2)c1-c1cc2nc(n1)NS(=O)(=O)c1cccc(c1)C(=O)N[C@H](CC(C)C)O2.
What is the InChIKey of (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?
The InChIKey is SLELXYQFQAFPSS-MHZLTWQESA-N. The full InChI is InChI=1S/C31H32N4O5S/c1-20(2)15-27-33-30(36)23-12-8-14-25(16-23)41(37,38)35-31-32-26(17-28(34-31)40-27)29-21(3)9-7-13-24(29)19-39-18-22-10-5-4-6-11-22/h4-14,16-17,20,27H,15,18-19H2,1-3H3,(H,33,36)(H,32,34,35)/t27-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 572.69 g/mol, XLogP of 5.46, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 170416597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).