(5S,6S,7R)-2-N-(4-chlorophenyl)-3-[(2S)-1-hydroxybutan-2-yl]-9-methyl-4-oxo-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

C24H32ClN3O4S — CID 23981801

IUPAC(5S,6S,7R)-2-N-(4-chlorophenyl)-3-[(2S)-1-hydroxybutan-2-yl]-9-methyl-4-oxo-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
SMILESCCCNC(=O)[C@@H]1[C@H]2C(=O)N(C(CC)CO)C(C(=O)Nc3ccc(Cl)cc3)C23S[C@@H]1CC3C
InChIInChI=1S/C24H32ClN3O4S/c1-4-10-26-21(30)18-17-11-13(3)24(33-17)19(18)23(32)28(16(5-2)12-29)20(24)22(31)27-15-8-6-14(25)7-9-15/h6-9,13,16-20,29H,4-5,10-12H2,1-3H3,(H,26,30)(H,27,31)/t13?,16?,17-,18+,19+,20?,24?/m1/s1
InChIKeyWXEUQALZKDNPBL-DQYMHTBDSA-N
MW494.06 g/mol
LogP2.91
Rot. Bonds8

About (5S,6S,7R)-2-N-(4-chlorophenyl)-3-[(2S)-1-hydroxybutan-2-yl]-9-methyl-4-oxo-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

(5S,6S,7R)-2-N-(4-chlorophenyl)-3-[(2S)-1-hydroxybutan-2-yl]-9-methyl-4-oxo-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (PubChem CID 23981801) has the molecular formula C24H32ClN3O4S and a molecular weight of 494.06 g/mol. Its IUPAC name is (5S,6S,7R)-2-N-(4-chlorophenyl)-3-[(2S)-1-hydroxybutan-2-yl]-9-methyl-4-oxo-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.

Molecular Properties

Compound Name(5S,6S,7R)-2-N-(4-chlorophenyl)-3-[(2S)-1-hydroxybutan-2-yl]-9-methyl-4-oxo-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
PubChem CID23981801
Molecular FormulaC24H32ClN3O4S
Molecular Weight494.06 g/mol
Exact Mass493.18
IUPAC Name(5S,6S,7R)-2-N-(4-chlorophenyl)-3-[(2S)-1-hydroxybutan-2-yl]-9-methyl-4-oxo-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
SMILESCCCNC(=O)[C@@H]1[C@H]2C(=O)N(C(CC)CO)C(C(=O)Nc3ccc(Cl)cc3)C23S[C@@H]1CC3C
InChIInChI=1S/C24H32ClN3O4S/c1-4-10-26-21(30)18-17-11-13(3)24(33-17)19(18)23(32)28(16(5-2)12-29)20(24)22(31)27-15-8-6-14(25)7-9-15/h6-9,13,16-20,29H,4-5,10-12H2,1-3H3,(H,26,30)(H,27,31)/t13?,16?,17-,18+,19+,20?,24?/m1/s1
InChIKeyWXEUQALZKDNPBL-DQYMHTBDSA-N
XLogP2.91
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.06
LogP ≤ 52.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (5S,6S,7R)-2-N-(4-chlorophenyl)-3-[(2S)-1-hydroxybutan-2-yl]-9-methyl-4-oxo-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide with MolForge

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

Launch Full Analysis

Related Compounds

(5S,6R,7S)-2-N-(4-chlorophenyl)-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-9-methyl-4-oxo-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23981350
(5S,6S,7R)-2-N-[4-(diethylamino)phenyl]-3-[(2S)-1-hydroxybutan-2-yl]-9-methyl-4-oxo-6-N-phenyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23926054
(5S,6R,7S)-2-N-(4-chlorophenyl)-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-6-N,9-dimethyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23841390
(5S,6R,7S)-2-N-benzyl-3-[(2S)-1-hydroxybutan-2-yl]-9-methyl-4-oxo-6-N-phenyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23953506
(5S,6R,7S)-2-N-(2-chloro-6-methylphenyl)-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-9-methyl-4-oxo-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23869643
(5S,6R,7S)-6-N-(4-ethoxyphenyl)-3-[(2S)-1-hydroxybutan-2-yl]-9-methyl-2-N-naphthalen-2-yl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23953507
(5S,6S,7R)-2-N-(2,5-dimethylphenyl)-6-N-(4-ethoxyphenyl)-3-[(2S)-1-hydroxybutan-2-yl]-9-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23898068
(5S,6S,7R)-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-9-methyl-4-oxo-2-N-pentan-2-yl-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23953825
(5S,6S,7R)-6-N-benzyl-2-N-(2,5-dimethylphenyl)-3-[(2S)-1-hydroxybutan-2-yl]-9-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23898069
(5S,6R,7S)-2-N-butyl-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-9-methyl-4-oxo-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 25092925
ethyl (5S,6R,7S)-2-[(4-chlorophenyl)carbamoyl]-3-(2-hydroxyethyl)-9-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23950718
(5S,6R,7S)-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-9-methyl-4-oxo-2-N-pentan-2-yl-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 25080652

Frequently Asked Questions

What is the IUPAC name of (5S,6S,7R)-2-N-(4-chlorophenyl)-3-[(2S)-1-hydroxybutan-2-yl]-9-methyl-4-oxo-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?
The IUPAC name of (5S,6S,7R)-2-N-(4-chlorophenyl)-3-[(2S)-1-hydroxybutan-2-yl]-9-methyl-4-oxo-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (CID 23981801) is (5S,6S,7R)-2-N-(4-chlorophenyl)-3-[(2S)-1-hydroxybutan-2-yl]-9-methyl-4-oxo-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.
What is the SMILES notation for (5S,6S,7R)-2-N-(4-chlorophenyl)-3-[(2S)-1-hydroxybutan-2-yl]-9-methyl-4-oxo-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?
The canonical SMILES for (5S,6S,7R)-2-N-(4-chlorophenyl)-3-[(2S)-1-hydroxybutan-2-yl]-9-methyl-4-oxo-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is CCCNC(=O)[C@@H]1[C@H]2C(=O)N(C(CC)CO)C(C(=O)Nc3ccc(Cl)cc3)C23S[C@@H]1CC3C.
What is the InChIKey of (5S,6S,7R)-2-N-(4-chlorophenyl)-3-[(2S)-1-hydroxybutan-2-yl]-9-methyl-4-oxo-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?
The InChIKey is WXEUQALZKDNPBL-DQYMHTBDSA-N. The full InChI is InChI=1S/C24H32ClN3O4S/c1-4-10-26-21(30)18-17-11-13(3)24(33-17)19(18)23(32)28(16(5-2)12-29)20(24)22(31)27-15-8-6-14(25)7-9-15/h6-9,13,16-20,29H,4-5,10-12H2,1-3H3,(H,26,30)(H,27,31)/t13?,16?,17-,18+,19+,20?,24?/m1/s1.
What are the key properties of (5S,6S,7R)-2-N-(4-chlorophenyl)-3-[(2S)-1-hydroxybutan-2-yl]-9-methyl-4-oxo-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?
(5S,6S,7R)-2-N-(4-chlorophenyl)-3-[(2S)-1-hydroxybutan-2-yl]-9-methyl-4-oxo-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide has a molecular weight of 494.06 g/mol, XLogP of 2.91, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,6S,7R)-2-N-(4-chlorophenyl)-3-[(2S)-1-hydroxybutan-2-yl]-9-methyl-4-oxo-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is sourced from PubChem (CID 23981801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).