(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

C29H37N5O4S — CID 171464500

IUPAC(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
SMILESCc1cccc(C)c1-c1cc2nc(n1)NS(=O)(=O)c1cccc(c1)C(=O)N(C)C[C@H](CNCCC(C)(C)C)O2
InChIInChI=1S/C29H37N5O4S/c1-19-9-7-10-20(2)26(19)24-16-25-32-28(31-24)33-39(36,37)23-12-8-11-21(15-23)27(35)34(6)18-22(38-25)17-30-14-13-29(3,4)5/h7-12,15-16,22,30H,13-14,17-18H2,1-6H3,(H,31,32,33)/t22-/m0/s1
InChIKeyGJRWCFDLDWUWDD-QFIPXVFZSA-N
MW551.71 g/mol
LogP4.42
Rot. Bonds5

About (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

(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 (PubChem CID 171464500) has the molecular formula C29H37N5O4S and a molecular weight of 551.71 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID171464500
Molecular FormulaC29H37N5O4S
Molecular Weight551.71 g/mol
Exact Mass551.26
IUPAC Name(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
SMILESCc1cccc(C)c1-c1cc2nc(n1)NS(=O)(=O)c1cccc(c1)C(=O)N(C)C[C@H](CNCCC(C)(C)C)O2
InChIInChI=1S/C29H37N5O4S/c1-19-9-7-10-20(2)26(19)24-16-25-32-28(31-24)33-39(36,37)23-12-8-11-21(15-23)27(35)34(6)18-22(38-25)17-30-14-13-29(3,4)5/h7-12,15-16,22,30H,13-14,17-18H2,1-6H3,(H,31,32,33)/t22-/m0/s1
InChIKeyGJRWCFDLDWUWDD-QFIPXVFZSA-N
XLogP4.42
TPSA113.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.71
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (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 with MolForge

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Related Compounds

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
10-(3-tert-butylphenyl)-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;ethane;molecular hydrogen
CID 163244949
6-(2,6-dimethylphenyl)-12-methyl-2,2-dioxo-10-(4-pyridin-4-ylphenyl)-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 163244883
(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
(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
(11R)-11-(3,3-dimethylbutyl)-6-(2,6-dimethylphenyl)-12-[(2S,3S)-5-(2-hydroxypropan-2-yl)spiro[2.2]pentan-2-yl]-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 170404019
12-(2,6-dimethylphenyl)-18-(3-methylbutyl)-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 170667320
6-(2,6-dimethylphenyl)-12-[(ethenylamino)methyl]-10-ethyl-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 174170515
(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
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
12-(2,6-dimethylphenyl)-8,8-dioxo-18-[2-[1-(trifluoromethyl)cyclopropyl]ethyl]-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 169096468
(15S)-17-(3,3-dimethylbutyl)-11-(2,6-dimethylphenyl)-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 174168352

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1cccc(C)c1-c1cc2nc(n1)NS(=O)(=O)c1cccc(c1)C(=O)N(C)C[C@H](CNCCC(C)(C)C)O2.
What is the InChIKey of (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?
The InChIKey is GJRWCFDLDWUWDD-QFIPXVFZSA-N. The full InChI is InChI=1S/C29H37N5O4S/c1-19-9-7-10-20(2)26(19)24-16-25-32-28(31-24)33-39(36,37)23-12-8-11-21(15-23)27(35)34(6)18-22(38-25)17-30-14-13-29(3,4)5/h7-12,15-16,22,30H,13-14,17-18H2,1-6H3,(H,31,32,33)/t22-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 551.71 g/mol, XLogP of 4.42, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 171464500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).