(2S,5R)-N-[(1S)-2-(cyclohexylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-3,3-dimethyl-N-(4-methylphenyl)-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxamide

C29H35N3O6S — CID 100886346

IUPAC(2S,5R)-N-[(1S)-2-(cyclohexylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-3,3-dimethyl-N-(4-methylphenyl)-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxamide
SMILESCc1ccc(N(C(=O)[C@@H]2N3C(=O)C[C@H]3S(=O)(=O)C2(C)C)[C@H](C(=O)NC2CCCCC2)c2ccc(O)cc2)cc1
InChIInChI=1S/C29H35N3O6S/c1-18-9-13-21(14-10-18)31(28(36)26-29(2,3)39(37,38)24-17-23(34)32(24)26)25(19-11-15-22(33)16-12-19)27(35)30-20-7-5-4-6-8-20/h9-16,20,24-26,33H,4-8,17H2,1-3H3,(H,30,35)/t24-,25+,26+/m1/s1
InChIKeyFHUWNMHGDNWYME-ZNZIZOMTSA-N
MW553.68 g/mol
LogP3.36
Rot. Bonds6

About (2S,5R)-N-[(1S)-2-(cyclohexylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-3,3-dimethyl-N-(4-methylphenyl)-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxamide

(2S,5R)-N-[(1S)-2-(cyclohexylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-3,3-dimethyl-N-(4-methylphenyl)-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxamide (PubChem CID 100886346) has the molecular formula C29H35N3O6S and a molecular weight of 553.68 g/mol. Its IUPAC name is (2S,5R)-N-[(1S)-2-(cyclohexylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-3,3-dimethyl-N-(4-methylphenyl)-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxamide.

Molecular Properties

Compound Name(2S,5R)-N-[(1S)-2-(cyclohexylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-3,3-dimethyl-N-(4-methylphenyl)-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxamide
PubChem CID100886346
Molecular FormulaC29H35N3O6S
Molecular Weight553.68 g/mol
Exact Mass553.22
IUPAC Name(2S,5R)-N-[(1S)-2-(cyclohexylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-3,3-dimethyl-N-(4-methylphenyl)-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxamide
SMILESCc1ccc(N(C(=O)[C@@H]2N3C(=O)C[C@H]3S(=O)(=O)C2(C)C)[C@H](C(=O)NC2CCCCC2)c2ccc(O)cc2)cc1
InChIInChI=1S/C29H35N3O6S/c1-18-9-13-21(14-10-18)31(28(36)26-29(2,3)39(37,38)24-17-23(34)32(24)26)25(19-11-15-22(33)16-12-19)27(35)30-20-7-5-4-6-8-20/h9-16,20,24-26,33H,4-8,17H2,1-3H3,(H,30,35)/t24-,25+,26+/m1/s1
InChIKeyFHUWNMHGDNWYME-ZNZIZOMTSA-N
XLogP3.36
TPSA124.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.68
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2S,5R)-N-[(1S)-2-(cyclohexylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-3,3-dimethyl-N-(4-methylphenyl)-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxamide with MolForge

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Related Compounds

4,5-dichloro-N-[2-(cyclohexylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-N-(4-propan-2-ylphenyl)-1,2-thiazole-3-carboxamide
CID 3197081
N-[(1R)-2-(cyclopentylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-N-(2,4-dimethylphenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 25410850
(3R)-N-[(1R)-2-(cyclohexylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-N-(4-fluorophenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 1174278
N-[(1R)-2-(cyclohexylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-N-(4-propan-2-ylphenyl)pyrazine-2-carboxamide
CID 1167269
(2S)-N-cyclohexyl-2-(4-hydroxyphenyl)-2-(3-methyl-N-(2-thiophen-2-ylacetyl)anilino)acetamide
CID 1168238
(2R)-N-cyclohexyl-2-(4-ethoxy-N-(2-thiophen-2-ylacetyl)anilino)-2-(4-hydroxyphenyl)acetamide
CID 1168242
N-[(1R)-2-(cyclopentylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-N-(3-methylphenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 25410833
2-(4-acetyl-N-(2-thiophen-2-ylacetyl)anilino)-N-cyclopentyl-2-(4-methylphenyl)acetamide
CID 3202897
methyl 3-[[2-(cyclohexylamino)-1-(4-methylphenyl)-2-oxoethyl]-(2-hydroxyacetyl)amino]-4-hydroxybenzoate
CID 50992706
2-(N-(2-chloroacetyl)-4-propan-2-ylanilino)-2-(4-chlorophenyl)-N-cyclohexylacetamide
CID 122437328
N-[(1S)-2-(cyclopentylamino)-1-(4-methylphenyl)-2-oxoethyl]-N-(4-fluorophenyl)furan-2-carboxamide
CID 1469280
4,5-dichloro-N-[2-(cyclohexylamino)-1-(4-methylphenyl)-2-oxoethyl]-N-(4-methoxyphenyl)-1,2-thiazole-3-carboxamide
CID 3197093

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-N-[(1S)-2-(cyclohexylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-3,3-dimethyl-N-(4-methylphenyl)-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxamide?
The IUPAC name of (2S,5R)-N-[(1S)-2-(cyclohexylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-3,3-dimethyl-N-(4-methylphenyl)-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxamide (CID 100886346) is (2S,5R)-N-[(1S)-2-(cyclohexylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-3,3-dimethyl-N-(4-methylphenyl)-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxamide.
What is the SMILES notation for (2S,5R)-N-[(1S)-2-(cyclohexylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-3,3-dimethyl-N-(4-methylphenyl)-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxamide?
The canonical SMILES for (2S,5R)-N-[(1S)-2-(cyclohexylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-3,3-dimethyl-N-(4-methylphenyl)-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxamide is Cc1ccc(N(C(=O)[C@@H]2N3C(=O)C[C@H]3S(=O)(=O)C2(C)C)[C@H](C(=O)NC2CCCCC2)c2ccc(O)cc2)cc1.
What is the InChIKey of (2S,5R)-N-[(1S)-2-(cyclohexylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-3,3-dimethyl-N-(4-methylphenyl)-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxamide?
The InChIKey is FHUWNMHGDNWYME-ZNZIZOMTSA-N. The full InChI is InChI=1S/C29H35N3O6S/c1-18-9-13-21(14-10-18)31(28(36)26-29(2,3)39(37,38)24-17-23(34)32(24)26)25(19-11-15-22(33)16-12-19)27(35)30-20-7-5-4-6-8-20/h9-16,20,24-26,33H,4-8,17H2,1-3H3,(H,30,35)/t24-,25+,26+/m1/s1.
What are the key properties of (2S,5R)-N-[(1S)-2-(cyclohexylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-3,3-dimethyl-N-(4-methylphenyl)-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxamide?
(2S,5R)-N-[(1S)-2-(cyclohexylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-3,3-dimethyl-N-(4-methylphenyl)-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxamide has a molecular weight of 553.68 g/mol, XLogP of 3.36, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-N-[(1S)-2-(cyclohexylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-3,3-dimethyl-N-(4-methylphenyl)-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxamide is sourced from PubChem (CID 100886346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).