(3S)-3-(6-bromo-2-pyridinyl)-13-tert-butyl-9,9-dimethyl-19,19-dioxo-19λ6-thia-2,10,12,18,24-pentazapentacyclo[18.3.1.17,10.05,7.011,16]pentacosa-1(24),11(16),12,14,20,22-hexaen-17-one

C30H35BrN6O3S — CID 156638869

IUPAC(3S)-3-(6-bromo-2-pyridinyl)-13-tert-butyl-9,9-dimethyl-19,19-dioxo-19λ6-thia-2,10,12,18,24-pentazapentacyclo[18.3.1.17,10.05,7.011,16]pentacosa-1(24),11(16),12,14,20,22-hexaen-17-one
SMILESCC(C)(C)c1ccc2c(n1)N1CC3(CC3C[C@@H](c3cccc(Br)n3)Nc3cccc(n3)S(=O)(=O)NC2=O)CC1(C)C
InChIInChI=1S/C30H35BrN6O3S/c1-28(2,3)22-13-12-19-26(34-22)37-17-30(16-29(37,4)5)15-18(30)14-21(20-8-6-9-23(31)32-20)33-24-10-7-11-25(35-24)41(39,40)36-27(19)38/h6-13,18,21H,14-17H2,1-5H3,(H,33,35)(H,36,38)/t18?,21-,30?/m0/s1
InChIKeyXGAQKFJLMLFVOV-FWDSSLHMSA-N
MW639.62 g/mol
LogP5.60
Rot. Bonds1

About (3S)-3-(6-bromo-2-pyridinyl)-13-tert-butyl-9,9-dimethyl-19,19-dioxo-19λ6-thia-2,10,12,18,24-pentazapentacyclo[18.3.1.17,10.05,7.011,16]pentacosa-1(24),11(16),12,14,20,22-hexaen-17-one

(3S)-3-(6-bromo-2-pyridinyl)-13-tert-butyl-9,9-dimethyl-19,19-dioxo-19λ6-thia-2,10,12,18,24-pentazapentacyclo[18.3.1.17,10.05,7.011,16]pentacosa-1(24),11(16),12,14,20,22-hexaen-17-one (PubChem CID 156638869) has the molecular formula C30H35BrN6O3S and a molecular weight of 639.62 g/mol. Its IUPAC name is (3S)-3-(6-bromo-2-pyridinyl)-13-tert-butyl-9,9-dimethyl-19,19-dioxo-19λ6-thia-2,10,12,18,24-pentazapentacyclo[18.3.1.17,10.05,7.011,16]pentacosa-1(24),11(16),12,14,20,22-hexaen-17-one.

Molecular Properties

Compound Name(3S)-3-(6-bromo-2-pyridinyl)-13-tert-butyl-9,9-dimethyl-19,19-dioxo-19λ6-thia-2,10,12,18,24-pentazapentacyclo[18.3.1.17,10.05,7.011,16]pentacosa-1(24),11(16),12,14,20,22-hexaen-17-one
PubChem CID156638869
Molecular FormulaC30H35BrN6O3S
Molecular Weight639.62 g/mol
Exact Mass638.17
IUPAC Name(3S)-3-(6-bromo-2-pyridinyl)-13-tert-butyl-9,9-dimethyl-19,19-dioxo-19λ6-thia-2,10,12,18,24-pentazapentacyclo[18.3.1.17,10.05,7.011,16]pentacosa-1(24),11(16),12,14,20,22-hexaen-17-one
SMILESCC(C)(C)c1ccc2c(n1)N1CC3(CC3C[C@@H](c3cccc(Br)n3)Nc3cccc(n3)S(=O)(=O)NC2=O)CC1(C)C
InChIInChI=1S/C30H35BrN6O3S/c1-28(2,3)22-13-12-19-26(34-22)37-17-30(16-29(37,4)5)15-18(30)14-21(20-8-6-9-23(31)32-20)33-24-10-7-11-25(35-24)41(39,40)36-27(19)38/h6-13,18,21H,14-17H2,1-5H3,(H,33,35)(H,36,38)/t18?,21-,30?/m0/s1
InChIKeyXGAQKFJLMLFVOV-FWDSSLHMSA-N
XLogP5.60
TPSA117.18 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.62
LogP ≤ 55.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze (3S)-3-(6-bromo-2-pyridinyl)-13-tert-butyl-9,9-dimethyl-19,19-dioxo-19λ6-thia-2,10,12,18,24-pentazapentacyclo[18.3.1.17,10.05,7.011,16]pentacosa-1(24),11(16),12,14,20,22-hexaen-17-one with MolForge

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Related Compounds

3-(5-bromo-2-pyridinyl)-13-tert-butyl-9,9-dimethyl-19,19-dioxo-19λ6-thia-2,10,12,18,24-pentazapentacyclo[18.3.1.17,10.05,7.011,16]pentacosa-1(24),11(16),12,14,20,22-hexaen-17-one
CID 163550716
(3R)-13-tert-butyl-9,9-dimethyl-19,19-dioxo-3-(6-piperidin-4-yl-2-pyridinyl)-19λ6-thia-2,10,12,18,24-pentazapentacyclo[18.3.1.17,10.05,7.011,16]pentacosa-1(24),11(16),12,14,20,22-hexaen-17-one
CID 156639215
3-[4-(aminomethyl)-2-pyridinyl]-13-tert-butyl-9,9-dimethyl-19,19-dioxo-19λ6-thia-2,10,12,18,24-pentazapentacyclo[18.3.1.17,10.05,7.011,16]pentacosa-1(24),11(16),12,14,20,22-hexaen-17-one
CID 156639323
(14S,17S)-17-[6-(azetidin-3-yl)-2-pyridinyl]-8-tert-butyl-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one
CID 165372644
(14S,17R)-17-[6-(aminomethyl)-2-pyridinyl]-8-tert-butyl-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;hydrochloride
CID 164519205
(7S)-13-tert-butyl-3-ethenyl-9,9-dimethyl-19-thia-2,10,12,18,24-pentazapentacyclo[18.3.1.17,10.05,7.011,16]pentacosa-1(24),11(16),12,14,20,22-hexaen-17-one
CID 163774273
(14S)-17-(5-amino-2-pyridinyl)-8-tert-butyl-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one
CID 164519084
(14S)-8-tert-butyl-12,12-dimethyl-2,2-dioxo-17-propan-2-yl-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one
CID 164519220
(14S,17R)-8-tert-butyl-17-[6-(3,6-dihydro-2H-pyran-4-yl)-2-pyridinyl]-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one
CID 165372529
(14S)-8-tert-butyl-17-[5-[(dimethylamino)methyl]-2-pyridinyl]-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one
CID 165372495
(14S)-17-[5-(2-aminoethyl)-2-pyridinyl]-8-tert-butyl-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one
CID 165372461
(14S,17S)-8-tert-butyl-12,12-dimethyl-17-[4-(oxetan-3-yl)-2-pyridinyl]-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one
CID 165372587

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(6-bromo-2-pyridinyl)-13-tert-butyl-9,9-dimethyl-19,19-dioxo-19λ6-thia-2,10,12,18,24-pentazapentacyclo[18.3.1.17,10.05,7.011,16]pentacosa-1(24),11(16),12,14,20,22-hexaen-17-one?
The IUPAC name of (3S)-3-(6-bromo-2-pyridinyl)-13-tert-butyl-9,9-dimethyl-19,19-dioxo-19λ6-thia-2,10,12,18,24-pentazapentacyclo[18.3.1.17,10.05,7.011,16]pentacosa-1(24),11(16),12,14,20,22-hexaen-17-one (CID 156638869) is (3S)-3-(6-bromo-2-pyridinyl)-13-tert-butyl-9,9-dimethyl-19,19-dioxo-19λ6-thia-2,10,12,18,24-pentazapentacyclo[18.3.1.17,10.05,7.011,16]pentacosa-1(24),11(16),12,14,20,22-hexaen-17-one.
What is the SMILES notation for (3S)-3-(6-bromo-2-pyridinyl)-13-tert-butyl-9,9-dimethyl-19,19-dioxo-19λ6-thia-2,10,12,18,24-pentazapentacyclo[18.3.1.17,10.05,7.011,16]pentacosa-1(24),11(16),12,14,20,22-hexaen-17-one?
The canonical SMILES for (3S)-3-(6-bromo-2-pyridinyl)-13-tert-butyl-9,9-dimethyl-19,19-dioxo-19λ6-thia-2,10,12,18,24-pentazapentacyclo[18.3.1.17,10.05,7.011,16]pentacosa-1(24),11(16),12,14,20,22-hexaen-17-one is CC(C)(C)c1ccc2c(n1)N1CC3(CC3C[C@@H](c3cccc(Br)n3)Nc3cccc(n3)S(=O)(=O)NC2=O)CC1(C)C.
What is the InChIKey of (3S)-3-(6-bromo-2-pyridinyl)-13-tert-butyl-9,9-dimethyl-19,19-dioxo-19λ6-thia-2,10,12,18,24-pentazapentacyclo[18.3.1.17,10.05,7.011,16]pentacosa-1(24),11(16),12,14,20,22-hexaen-17-one?
The InChIKey is XGAQKFJLMLFVOV-FWDSSLHMSA-N. The full InChI is InChI=1S/C30H35BrN6O3S/c1-28(2,3)22-13-12-19-26(34-22)37-17-30(16-29(37,4)5)15-18(30)14-21(20-8-6-9-23(31)32-20)33-24-10-7-11-25(35-24)41(39,40)36-27(19)38/h6-13,18,21H,14-17H2,1-5H3,(H,33,35)(H,36,38)/t18?,21-,30?/m0/s1.
What are the key properties of (3S)-3-(6-bromo-2-pyridinyl)-13-tert-butyl-9,9-dimethyl-19,19-dioxo-19λ6-thia-2,10,12,18,24-pentazapentacyclo[18.3.1.17,10.05,7.011,16]pentacosa-1(24),11(16),12,14,20,22-hexaen-17-one?
(3S)-3-(6-bromo-2-pyridinyl)-13-tert-butyl-9,9-dimethyl-19,19-dioxo-19λ6-thia-2,10,12,18,24-pentazapentacyclo[18.3.1.17,10.05,7.011,16]pentacosa-1(24),11(16),12,14,20,22-hexaen-17-one has a molecular weight of 639.62 g/mol, XLogP of 5.60, 1 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(6-bromo-2-pyridinyl)-13-tert-butyl-9,9-dimethyl-19,19-dioxo-19λ6-thia-2,10,12,18,24-pentazapentacyclo[18.3.1.17,10.05,7.011,16]pentacosa-1(24),11(16),12,14,20,22-hexaen-17-one is sourced from PubChem (CID 156638869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).