(14S)-8-tert-butyl-17-(4-tert-butyl-2-pyridinyl)-12,12-dimethyl-2,2-dioxo-7-phenyl-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

C39H48N6O3S — CID 164519259

IUPAC(14S)-8-tert-butyl-17-(4-tert-butyl-2-pyridinyl)-12,12-dimethyl-2,2-dioxo-7-phenyl-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
SMILESCC(C)(C)c1ccnc(C2CC[C@@H]3CN(c4nc(C(C)(C)C)c(-c5ccccc5)cc4C(=O)NS(=O)(=O)c4cccc(n4)N2)C(C)(C)C3)c1
InChIInChI=1S/C39H48N6O3S/c1-37(2,3)27-19-20-40-31(21-27)30-18-17-25-23-39(7,8)45(24-25)35-29(36(46)44-49(47,48)33-16-12-15-32(41-30)42-33)22-28(26-13-10-9-11-14-26)34(43-35)38(4,5)6/h9-16,19-22,25,30H,17-18,23-24H2,1-8H3,(H,41,42)(H,44,46)/t25-,30?/m0/s1
InChIKeyFMQZSBVNFHAJDS-SUHMBNCMSA-N
MW680.92 g/mol
LogP7.80
Rot. Bonds2

About (14S)-8-tert-butyl-17-(4-tert-butyl-2-pyridinyl)-12,12-dimethyl-2,2-dioxo-7-phenyl-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

(14S)-8-tert-butyl-17-(4-tert-butyl-2-pyridinyl)-12,12-dimethyl-2,2-dioxo-7-phenyl-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 (PubChem CID 164519259) has the molecular formula C39H48N6O3S and a molecular weight of 680.92 g/mol. Its IUPAC name is (14S)-8-tert-butyl-17-(4-tert-butyl-2-pyridinyl)-12,12-dimethyl-2,2-dioxo-7-phenyl-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.

Molecular Properties

Compound Name(14S)-8-tert-butyl-17-(4-tert-butyl-2-pyridinyl)-12,12-dimethyl-2,2-dioxo-7-phenyl-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
PubChem CID164519259
Molecular FormulaC39H48N6O3S
Molecular Weight680.92 g/mol
Exact Mass680.35
IUPAC Name(14S)-8-tert-butyl-17-(4-tert-butyl-2-pyridinyl)-12,12-dimethyl-2,2-dioxo-7-phenyl-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
SMILESCC(C)(C)c1ccnc(C2CC[C@@H]3CN(c4nc(C(C)(C)C)c(-c5ccccc5)cc4C(=O)NS(=O)(=O)c4cccc(n4)N2)C(C)(C)C3)c1
InChIInChI=1S/C39H48N6O3S/c1-37(2,3)27-19-20-40-31(21-27)30-18-17-25-23-39(7,8)45(24-25)35-29(36(46)44-49(47,48)33-16-12-15-32(41-30)42-33)22-28(26-13-10-9-11-14-26)34(43-35)38(4,5)6/h9-16,19-22,25,30H,17-18,23-24H2,1-8H3,(H,41,42)(H,44,46)/t25-,30?/m0/s1
InChIKeyFMQZSBVNFHAJDS-SUHMBNCMSA-N
XLogP7.80
TPSA117.18 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.92
LogP ≤ 57.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (14S)-8-tert-butyl-17-(4-tert-butyl-2-pyridinyl)-12,12-dimethyl-2,2-dioxo-7-phenyl-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (14S)-8-tert-butyl-17-(4-tert-butyl-2-pyridinyl)-12,12-dimethyl-2,2-dioxo-7-phenyl-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?
The IUPAC name of (14S)-8-tert-butyl-17-(4-tert-butyl-2-pyridinyl)-12,12-dimethyl-2,2-dioxo-7-phenyl-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 164519259) is (14S)-8-tert-butyl-17-(4-tert-butyl-2-pyridinyl)-12,12-dimethyl-2,2-dioxo-7-phenyl-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.
What is the SMILES notation for (14S)-8-tert-butyl-17-(4-tert-butyl-2-pyridinyl)-12,12-dimethyl-2,2-dioxo-7-phenyl-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?
The canonical SMILES for (14S)-8-tert-butyl-17-(4-tert-butyl-2-pyridinyl)-12,12-dimethyl-2,2-dioxo-7-phenyl-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 is CC(C)(C)c1ccnc(C2CC[C@@H]3CN(c4nc(C(C)(C)C)c(-c5ccccc5)cc4C(=O)NS(=O)(=O)c4cccc(n4)N2)C(C)(C)C3)c1.
What is the InChIKey of (14S)-8-tert-butyl-17-(4-tert-butyl-2-pyridinyl)-12,12-dimethyl-2,2-dioxo-7-phenyl-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?
The InChIKey is FMQZSBVNFHAJDS-SUHMBNCMSA-N. The full InChI is InChI=1S/C39H48N6O3S/c1-37(2,3)27-19-20-40-31(21-27)30-18-17-25-23-39(7,8)45(24-25)35-29(36(46)44-49(47,48)33-16-12-15-32(41-30)42-33)22-28(26-13-10-9-11-14-26)34(43-35)38(4,5)6/h9-16,19-22,25,30H,17-18,23-24H2,1-8H3,(H,41,42)(H,44,46)/t25-,30?/m0/s1.
What are the key properties of (14S)-8-tert-butyl-17-(4-tert-butyl-2-pyridinyl)-12,12-dimethyl-2,2-dioxo-7-phenyl-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?
(14S)-8-tert-butyl-17-(4-tert-butyl-2-pyridinyl)-12,12-dimethyl-2,2-dioxo-7-phenyl-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 has a molecular weight of 680.92 g/mol, XLogP of 7.80, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (14S)-8-tert-butyl-17-(4-tert-butyl-2-pyridinyl)-12,12-dimethyl-2,2-dioxo-7-phenyl-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 is sourced from PubChem (CID 164519259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).