(2S)-9-(4-chlorophenyl)-9,16-dimethyl-11,11-dioxo-19-pyrrolidin-1-yl-11λ6-thia-7,10,16,20,22,23-hexazatetracyclo[19.2.1.02,7.017,22]tetracosa-1(23),17,19,21(24)-tetraen-8-one

C29H38ClN7O3S — CID 154970366

IUPAC(2S)-9-(4-chlorophenyl)-9,16-dimethyl-11,11-dioxo-19-pyrrolidin-1-yl-11λ6-thia-7,10,16,20,22,23-hexazatetracyclo[19.2.1.02,7.017,22]tetracosa-1(23),17,19,21(24)-tetraen-8-one
SMILESCN1CCCCS(=O)(=O)NC(C)(c2ccc(Cl)cc2)C(=O)N2CCCC[C@H]2c2cc3nc(N4CCCC4)cc1n3n2
InChIInChI=1S/C29H38ClN7O3S/c1-29(21-10-12-22(30)13-11-21)28(38)36-17-4-3-9-24(36)23-19-26-31-25(35-15-5-6-16-35)20-27(37(26)32-23)34(2)14-7-8-18-41(39,40)33-29/h10-13,19-20,24,33H,3-9,14-18H2,1-2H3/t24-,29?/m0/s1
InChIKeyWOPJRAXIQLLDHU-CTLOQAHHSA-N
MW600.19 g/mol
LogP4.10
Rot. Bonds2

About (2S)-9-(4-chlorophenyl)-9,16-dimethyl-11,11-dioxo-19-pyrrolidin-1-yl-11λ6-thia-7,10,16,20,22,23-hexazatetracyclo[19.2.1.02,7.017,22]tetracosa-1(23),17,19,21(24)-tetraen-8-one

(2S)-9-(4-chlorophenyl)-9,16-dimethyl-11,11-dioxo-19-pyrrolidin-1-yl-11λ6-thia-7,10,16,20,22,23-hexazatetracyclo[19.2.1.02,7.017,22]tetracosa-1(23),17,19,21(24)-tetraen-8-one (PubChem CID 154970366) has the molecular formula C29H38ClN7O3S and a molecular weight of 600.19 g/mol. Its IUPAC name is (2S)-9-(4-chlorophenyl)-9,16-dimethyl-11,11-dioxo-19-pyrrolidin-1-yl-11λ6-thia-7,10,16,20,22,23-hexazatetracyclo[19.2.1.02,7.017,22]tetracosa-1(23),17,19,21(24)-tetraen-8-one.

Molecular Properties

Compound Name(2S)-9-(4-chlorophenyl)-9,16-dimethyl-11,11-dioxo-19-pyrrolidin-1-yl-11λ6-thia-7,10,16,20,22,23-hexazatetracyclo[19.2.1.02,7.017,22]tetracosa-1(23),17,19,21(24)-tetraen-8-one
PubChem CID154970366
Molecular FormulaC29H38ClN7O3S
Molecular Weight600.19 g/mol
Exact Mass599.24
IUPAC Name(2S)-9-(4-chlorophenyl)-9,16-dimethyl-11,11-dioxo-19-pyrrolidin-1-yl-11λ6-thia-7,10,16,20,22,23-hexazatetracyclo[19.2.1.02,7.017,22]tetracosa-1(23),17,19,21(24)-tetraen-8-one
SMILESCN1CCCCS(=O)(=O)NC(C)(c2ccc(Cl)cc2)C(=O)N2CCCC[C@H]2c2cc3nc(N4CCCC4)cc1n3n2
InChIInChI=1S/C29H38ClN7O3S/c1-29(21-10-12-22(30)13-11-21)28(38)36-17-4-3-9-24(36)23-19-26-31-25(35-15-5-6-16-35)20-27(37(26)32-23)34(2)14-7-8-18-41(39,40)33-29/h10-13,19-20,24,33H,3-9,14-18H2,1-2H3/t24-,29?/m0/s1
InChIKeyWOPJRAXIQLLDHU-CTLOQAHHSA-N
XLogP4.10
TPSA103.15 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500600.19
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (2S)-9-(4-chlorophenyl)-9,16-dimethyl-11,11-dioxo-19-pyrrolidin-1-yl-11λ6-thia-7,10,16,20,22,23-hexazatetracyclo[19.2.1.02,7.017,22]tetracosa-1(23),17,19,21(24)-tetraen-8-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-9-(4-chlorophenyl)-9,16-dimethyl-11,11-dioxo-19-pyrrolidin-1-yl-11λ6-thia-7,10,16,20,22,23-hexazatetracyclo[19.2.1.02,7.017,22]tetracosa-1(23),17,19,21(24)-tetraen-8-one?
The IUPAC name of (2S)-9-(4-chlorophenyl)-9,16-dimethyl-11,11-dioxo-19-pyrrolidin-1-yl-11λ6-thia-7,10,16,20,22,23-hexazatetracyclo[19.2.1.02,7.017,22]tetracosa-1(23),17,19,21(24)-tetraen-8-one (CID 154970366) is (2S)-9-(4-chlorophenyl)-9,16-dimethyl-11,11-dioxo-19-pyrrolidin-1-yl-11λ6-thia-7,10,16,20,22,23-hexazatetracyclo[19.2.1.02,7.017,22]tetracosa-1(23),17,19,21(24)-tetraen-8-one.
What is the SMILES notation for (2S)-9-(4-chlorophenyl)-9,16-dimethyl-11,11-dioxo-19-pyrrolidin-1-yl-11λ6-thia-7,10,16,20,22,23-hexazatetracyclo[19.2.1.02,7.017,22]tetracosa-1(23),17,19,21(24)-tetraen-8-one?
The canonical SMILES for (2S)-9-(4-chlorophenyl)-9,16-dimethyl-11,11-dioxo-19-pyrrolidin-1-yl-11λ6-thia-7,10,16,20,22,23-hexazatetracyclo[19.2.1.02,7.017,22]tetracosa-1(23),17,19,21(24)-tetraen-8-one is CN1CCCCS(=O)(=O)NC(C)(c2ccc(Cl)cc2)C(=O)N2CCCC[C@H]2c2cc3nc(N4CCCC4)cc1n3n2.
What is the InChIKey of (2S)-9-(4-chlorophenyl)-9,16-dimethyl-11,11-dioxo-19-pyrrolidin-1-yl-11λ6-thia-7,10,16,20,22,23-hexazatetracyclo[19.2.1.02,7.017,22]tetracosa-1(23),17,19,21(24)-tetraen-8-one?
The InChIKey is WOPJRAXIQLLDHU-CTLOQAHHSA-N. The full InChI is InChI=1S/C29H38ClN7O3S/c1-29(21-10-12-22(30)13-11-21)28(38)36-17-4-3-9-24(36)23-19-26-31-25(35-15-5-6-16-35)20-27(37(26)32-23)34(2)14-7-8-18-41(39,40)33-29/h10-13,19-20,24,33H,3-9,14-18H2,1-2H3/t24-,29?/m0/s1.
What are the key properties of (2S)-9-(4-chlorophenyl)-9,16-dimethyl-11,11-dioxo-19-pyrrolidin-1-yl-11λ6-thia-7,10,16,20,22,23-hexazatetracyclo[19.2.1.02,7.017,22]tetracosa-1(23),17,19,21(24)-tetraen-8-one?
(2S)-9-(4-chlorophenyl)-9,16-dimethyl-11,11-dioxo-19-pyrrolidin-1-yl-11λ6-thia-7,10,16,20,22,23-hexazatetracyclo[19.2.1.02,7.017,22]tetracosa-1(23),17,19,21(24)-tetraen-8-one has a molecular weight of 600.19 g/mol, XLogP of 4.10, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-9-(4-chlorophenyl)-9,16-dimethyl-11,11-dioxo-19-pyrrolidin-1-yl-11λ6-thia-7,10,16,20,22,23-hexazatetracyclo[19.2.1.02,7.017,22]tetracosa-1(23),17,19,21(24)-tetraen-8-one is sourced from PubChem (CID 154970366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).