(3R,7S)-5-(3,3-dimethylbutyl)-19-(2,6-dimethylphenyl)-15,15-dioxo-2-oxa-15λ6-thia-5,9,16,18,21-pentazatetracyclo[15.3.1.13,7.110,14]tricosa-1(21),10(22),11,13,17,19-hexaen-8-one

C30H37N5O4S — CID 163246714

IUPAC(3R,7S)-5-(3,3-dimethylbutyl)-19-(2,6-dimethylphenyl)-15,15-dioxo-2-oxa-15λ6-thia-5,9,16,18,21-pentazatetracyclo[15.3.1.13,7.110,14]tricosa-1(21),10(22),11,13,17,19-hexaen-8-one
SMILESCc1cccc(C)c1-c1cc2nc(n1)NS(=O)(=O)c1cccc(c1)NC(=O)[C@H]1C[C@H](CN(CCC(C)(C)C)C1)O2
InChIInChI=1S/C30H37N5O4S/c1-19-8-6-9-20(2)27(19)25-16-26-33-29(32-25)34-40(37,38)24-11-7-10-22(15-24)31-28(36)21-14-23(39-26)18-35(17-21)13-12-30(3,4)5/h6-11,15-16,21,23H,12-14,17-18H2,1-5H3,(H,31,36)(H,32,33,34)/t21-,23+/m0/s1
InChIKeyLZIISUCEQDDCCX-JTHBVZDNSA-N
MW563.72 g/mol
LogP5.02
Rot. Bonds3

About (3R,7S)-5-(3,3-dimethylbutyl)-19-(2,6-dimethylphenyl)-15,15-dioxo-2-oxa-15λ6-thia-5,9,16,18,21-pentazatetracyclo[15.3.1.13,7.110,14]tricosa-1(21),10(22),11,13,17,19-hexaen-8-one

(3R,7S)-5-(3,3-dimethylbutyl)-19-(2,6-dimethylphenyl)-15,15-dioxo-2-oxa-15λ6-thia-5,9,16,18,21-pentazatetracyclo[15.3.1.13,7.110,14]tricosa-1(21),10(22),11,13,17,19-hexaen-8-one (PubChem CID 163246714) has the molecular formula C30H37N5O4S and a molecular weight of 563.72 g/mol. Its IUPAC name is (3R,7S)-5-(3,3-dimethylbutyl)-19-(2,6-dimethylphenyl)-15,15-dioxo-2-oxa-15λ6-thia-5,9,16,18,21-pentazatetracyclo[15.3.1.13,7.110,14]tricosa-1(21),10(22),11,13,17,19-hexaen-8-one.

Molecular Properties

Compound Name(3R,7S)-5-(3,3-dimethylbutyl)-19-(2,6-dimethylphenyl)-15,15-dioxo-2-oxa-15λ6-thia-5,9,16,18,21-pentazatetracyclo[15.3.1.13,7.110,14]tricosa-1(21),10(22),11,13,17,19-hexaen-8-one
PubChem CID163246714
Molecular FormulaC30H37N5O4S
Molecular Weight563.72 g/mol
Exact Mass563.26
IUPAC Name(3R,7S)-5-(3,3-dimethylbutyl)-19-(2,6-dimethylphenyl)-15,15-dioxo-2-oxa-15λ6-thia-5,9,16,18,21-pentazatetracyclo[15.3.1.13,7.110,14]tricosa-1(21),10(22),11,13,17,19-hexaen-8-one
SMILESCc1cccc(C)c1-c1cc2nc(n1)NS(=O)(=O)c1cccc(c1)NC(=O)[C@H]1C[C@H](CN(CCC(C)(C)C)C1)O2
InChIInChI=1S/C30H37N5O4S/c1-19-8-6-9-20(2)27(19)25-16-26-33-29(32-25)34-40(37,38)24-11-7-10-22(15-24)31-28(36)21-14-23(39-26)18-35(17-21)13-12-30(3,4)5/h6-11,15-16,21,23H,12-14,17-18H2,1-5H3,(H,31,36)(H,32,33,34)/t21-,23+/m0/s1
InChIKeyLZIISUCEQDDCCX-JTHBVZDNSA-N
XLogP5.02
TPSA113.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.72
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (3R,7S)-5-(3,3-dimethylbutyl)-19-(2,6-dimethylphenyl)-15,15-dioxo-2-oxa-15λ6-thia-5,9,16,18,21-pentazatetracyclo[15.3.1.13,7.110,14]tricosa-1(21),10(22),11,13,17,19-hexaen-8-one with MolForge

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Related Compounds

(3S,7R)-19-(2,6-dimethylphenyl)-5-ethyl-15,15-dioxo-2-oxa-15λ6-thia-5,9,16,18,21-pentazatetracyclo[15.3.1.13,7.110,14]tricosa-1(21),10(22),11,13,17,19-hexaen-8-one
CID 170541253
(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
tert-butyl 18-(2,6-dimethylphenyl)-7,14,14-trioxo-2-oxa-14λ6-thia-5,8,15,17,20-pentazatetracyclo[14.3.1.13,6.19,13]docosa-1(20),9(21),10,12,16,18-hexaene-5-carboxylate
CID 170541289
1'-(3,3-dimethylbutyl)-6-(2,6-dimethylphenyl)-2,2-dioxospiro[9-oxa-2λ6-thia-3,5,11,18-tetrazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaene-10,4'-piperidine]-12-one
CID 170403326
(15S)-17-cyclohexyl-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 174168486
(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
(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
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
(11S)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-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 170409236
3-[(11S)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-2,2-dioxo-9-oxa-2λ6-thia-3,5,18-triazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaen-12-yl]cyclobutan-1-ol
CID 170409245
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
(10S,11S)-10-(4-tert-butylphenyl)-6-(2,6-dimethylphenyl)-11-methyl-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 170409880

Frequently Asked Questions

What is the IUPAC name of (3R,7S)-5-(3,3-dimethylbutyl)-19-(2,6-dimethylphenyl)-15,15-dioxo-2-oxa-15λ6-thia-5,9,16,18,21-pentazatetracyclo[15.3.1.13,7.110,14]tricosa-1(21),10(22),11,13,17,19-hexaen-8-one?
The IUPAC name of (3R,7S)-5-(3,3-dimethylbutyl)-19-(2,6-dimethylphenyl)-15,15-dioxo-2-oxa-15λ6-thia-5,9,16,18,21-pentazatetracyclo[15.3.1.13,7.110,14]tricosa-1(21),10(22),11,13,17,19-hexaen-8-one (CID 163246714) is (3R,7S)-5-(3,3-dimethylbutyl)-19-(2,6-dimethylphenyl)-15,15-dioxo-2-oxa-15λ6-thia-5,9,16,18,21-pentazatetracyclo[15.3.1.13,7.110,14]tricosa-1(21),10(22),11,13,17,19-hexaen-8-one.
What is the SMILES notation for (3R,7S)-5-(3,3-dimethylbutyl)-19-(2,6-dimethylphenyl)-15,15-dioxo-2-oxa-15λ6-thia-5,9,16,18,21-pentazatetracyclo[15.3.1.13,7.110,14]tricosa-1(21),10(22),11,13,17,19-hexaen-8-one?
The canonical SMILES for (3R,7S)-5-(3,3-dimethylbutyl)-19-(2,6-dimethylphenyl)-15,15-dioxo-2-oxa-15λ6-thia-5,9,16,18,21-pentazatetracyclo[15.3.1.13,7.110,14]tricosa-1(21),10(22),11,13,17,19-hexaen-8-one is Cc1cccc(C)c1-c1cc2nc(n1)NS(=O)(=O)c1cccc(c1)NC(=O)[C@H]1C[C@H](CN(CCC(C)(C)C)C1)O2.
What is the InChIKey of (3R,7S)-5-(3,3-dimethylbutyl)-19-(2,6-dimethylphenyl)-15,15-dioxo-2-oxa-15λ6-thia-5,9,16,18,21-pentazatetracyclo[15.3.1.13,7.110,14]tricosa-1(21),10(22),11,13,17,19-hexaen-8-one?
The InChIKey is LZIISUCEQDDCCX-JTHBVZDNSA-N. The full InChI is InChI=1S/C30H37N5O4S/c1-19-8-6-9-20(2)27(19)25-16-26-33-29(32-25)34-40(37,38)24-11-7-10-22(15-24)31-28(36)21-14-23(39-26)18-35(17-21)13-12-30(3,4)5/h6-11,15-16,21,23H,12-14,17-18H2,1-5H3,(H,31,36)(H,32,33,34)/t21-,23+/m0/s1.
What are the key properties of (3R,7S)-5-(3,3-dimethylbutyl)-19-(2,6-dimethylphenyl)-15,15-dioxo-2-oxa-15λ6-thia-5,9,16,18,21-pentazatetracyclo[15.3.1.13,7.110,14]tricosa-1(21),10(22),11,13,17,19-hexaen-8-one?
(3R,7S)-5-(3,3-dimethylbutyl)-19-(2,6-dimethylphenyl)-15,15-dioxo-2-oxa-15λ6-thia-5,9,16,18,21-pentazatetracyclo[15.3.1.13,7.110,14]tricosa-1(21),10(22),11,13,17,19-hexaen-8-one has a molecular weight of 563.72 g/mol, XLogP of 5.02, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,7S)-5-(3,3-dimethylbutyl)-19-(2,6-dimethylphenyl)-15,15-dioxo-2-oxa-15λ6-thia-5,9,16,18,21-pentazatetracyclo[15.3.1.13,7.110,14]tricosa-1(21),10(22),11,13,17,19-hexaen-8-one is sourced from PubChem (CID 163246714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).