(1S,2R,5R,6R,7S)-2-N-cyclohexyl-6-N-(3,4-dichlorophenyl)-7-methyl-3-[2-(4-methylphenyl)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide

C32H35Cl2N3O4 — CID 98363797

IUPAC(1S,2R,5R,6R,7S)-2-N-cyclohexyl-6-N-(3,4-dichlorophenyl)-7-methyl-3-[2-(4-methylphenyl)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
SMILESCc1ccc(CCN2C(=O)[C@@H]3[C@@H](C(=O)Nc4ccc(Cl)c(Cl)c4)[C@]4(C)C=C[C@@]3(O4)[C@@H]2C(=O)NC2CCCCC2)cc1
InChIInChI=1S/C32H35Cl2N3O4/c1-19-8-10-20(11-9-19)14-17-37-27(29(39)35-21-6-4-3-5-7-21)32-16-15-31(2,41-32)25(26(32)30(37)40)28(38)36-22-12-13-23(33)24(34)18-22/h8-13,15-16,18,21,25-27H,3-7,14,17H2,1-2H3,(H,35,39)(H,36,38)/t25-,26-,27-,31-,32-/m0/s1
InChIKeyUKCDVCKVHRPGLI-PONGSQKHSA-N
MW596.56 g/mol
LogP5.47
Rot. Bonds7

About (1S,2R,5R,6R,7S)-2-N-cyclohexyl-6-N-(3,4-dichlorophenyl)-7-methyl-3-[2-(4-methylphenyl)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide

(1S,2R,5R,6R,7S)-2-N-cyclohexyl-6-N-(3,4-dichlorophenyl)-7-methyl-3-[2-(4-methylphenyl)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (PubChem CID 98363797) has the molecular formula C32H35Cl2N3O4 and a molecular weight of 596.56 g/mol. Its IUPAC name is (1S,2R,5R,6R,7S)-2-N-cyclohexyl-6-N-(3,4-dichlorophenyl)-7-methyl-3-[2-(4-methylphenyl)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide.

Molecular Properties

Compound Name(1S,2R,5R,6R,7S)-2-N-cyclohexyl-6-N-(3,4-dichlorophenyl)-7-methyl-3-[2-(4-methylphenyl)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
PubChem CID98363797
Molecular FormulaC32H35Cl2N3O4
Molecular Weight596.56 g/mol
Exact Mass595.20
IUPAC Name(1S,2R,5R,6R,7S)-2-N-cyclohexyl-6-N-(3,4-dichlorophenyl)-7-methyl-3-[2-(4-methylphenyl)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
SMILESCc1ccc(CCN2C(=O)[C@@H]3[C@@H](C(=O)Nc4ccc(Cl)c(Cl)c4)[C@]4(C)C=C[C@@]3(O4)[C@@H]2C(=O)NC2CCCCC2)cc1
InChIInChI=1S/C32H35Cl2N3O4/c1-19-8-10-20(11-9-19)14-17-37-27(29(39)35-21-6-4-3-5-7-21)32-16-15-31(2,41-32)25(26(32)30(37)40)28(38)36-22-12-13-23(33)24(34)18-22/h8-13,15-16,18,21,25-27H,3-7,14,17H2,1-2H3,(H,35,39)(H,36,38)/t25-,26-,27-,31-,32-/m0/s1
InChIKeyUKCDVCKVHRPGLI-PONGSQKHSA-N
XLogP5.47
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.56
LogP ≤ 55.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1S,2R,5R,6R,7S)-2-N-cyclohexyl-6-N-(3,4-dichlorophenyl)-7-methyl-3-[2-(4-methylphenyl)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide with MolForge

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Related Compounds

(5R,7S)-3-[(4-chlorophenyl)methyl]-2-N-cyclohexyl-6-N-(3,4-dichlorophenyl)-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 87050023
(1S,2R,5S,6S,7R)-2-N-cyclohexyl-6-N-(3,4-dichlorophenyl)-3-(3-ethoxypropyl)-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 100634832
(1S,2R,5S,6R,7R)-2-N-cyclohexyl-6-N-(3,4-dichlorophenyl)-7-methyl-4-oxo-3-[[(2S)-oxolan-2-yl]methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 100635213
(1S,2R,5S,6S,7R)-2-N-cyclohexyl-6-N-(3,4-dichlorophenyl)-7-methyl-4-oxo-3-[[(2R)-oxolan-2-yl]methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 129435880
(5R,7S)-3-tert-butyl-2-N-cyclohexyl-6-N-(3,4-dichlorophenyl)-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 87050024
(1S,2S,5R,6R,7S)-2-N-cyclohexyl-6-N-(3,4-dichlorophenyl)-7-methyl-3-[(1S,2R)-2-methylcyclohexyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 98363824
(1S,2R,5R,6R,7R)-2-N-cyclohexyl-3-[2-(4-methoxyphenyl)ethyl]-7-methyl-4-oxo-6-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 100827248
(1S,2S,5R,6S,7R)-2-N-cyclohexyl-3-[2-(4-methoxyphenyl)ethyl]-7-methyl-6-N-(5-methyl-1,2-oxazol-3-yl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 124766117
(1S,2R,5R,6S,7R)-2-N-cyclohexyl-3-[2-(4-methoxyphenyl)ethyl]-7-methyl-6-N-(5-methyl-1,2-oxazol-3-yl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 100828308
2-N,6-N-dicyclohexyl-3-[2-(4-methoxyphenyl)ethyl]-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 3220093
(1R,2S,5R,6S,7S)-2-N,6-N-dicyclohexyl-3-[2-(4-methoxyphenyl)ethyl]-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 98110893
(1S,2S,5S,6R,7R)-2-N-cyclohexyl-3-[2-(3,4-dimethoxyphenyl)ethyl]-6-N-(4-fluorophenyl)-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 98363769

Frequently Asked Questions

What is the IUPAC name of (1S,2R,5R,6R,7S)-2-N-cyclohexyl-6-N-(3,4-dichlorophenyl)-7-methyl-3-[2-(4-methylphenyl)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?
The IUPAC name of (1S,2R,5R,6R,7S)-2-N-cyclohexyl-6-N-(3,4-dichlorophenyl)-7-methyl-3-[2-(4-methylphenyl)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (CID 98363797) is (1S,2R,5R,6R,7S)-2-N-cyclohexyl-6-N-(3,4-dichlorophenyl)-7-methyl-3-[2-(4-methylphenyl)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide.
What is the SMILES notation for (1S,2R,5R,6R,7S)-2-N-cyclohexyl-6-N-(3,4-dichlorophenyl)-7-methyl-3-[2-(4-methylphenyl)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?
The canonical SMILES for (1S,2R,5R,6R,7S)-2-N-cyclohexyl-6-N-(3,4-dichlorophenyl)-7-methyl-3-[2-(4-methylphenyl)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is Cc1ccc(CCN2C(=O)[C@@H]3[C@@H](C(=O)Nc4ccc(Cl)c(Cl)c4)[C@]4(C)C=C[C@@]3(O4)[C@@H]2C(=O)NC2CCCCC2)cc1.
What is the InChIKey of (1S,2R,5R,6R,7S)-2-N-cyclohexyl-6-N-(3,4-dichlorophenyl)-7-methyl-3-[2-(4-methylphenyl)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?
The InChIKey is UKCDVCKVHRPGLI-PONGSQKHSA-N. The full InChI is InChI=1S/C32H35Cl2N3O4/c1-19-8-10-20(11-9-19)14-17-37-27(29(39)35-21-6-4-3-5-7-21)32-16-15-31(2,41-32)25(26(32)30(37)40)28(38)36-22-12-13-23(33)24(34)18-22/h8-13,15-16,18,21,25-27H,3-7,14,17H2,1-2H3,(H,35,39)(H,36,38)/t25-,26-,27-,31-,32-/m0/s1.
What are the key properties of (1S,2R,5R,6R,7S)-2-N-cyclohexyl-6-N-(3,4-dichlorophenyl)-7-methyl-3-[2-(4-methylphenyl)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?
(1S,2R,5R,6R,7S)-2-N-cyclohexyl-6-N-(3,4-dichlorophenyl)-7-methyl-3-[2-(4-methylphenyl)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide has a molecular weight of 596.56 g/mol, XLogP of 5.47, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,5R,6R,7S)-2-N-cyclohexyl-6-N-(3,4-dichlorophenyl)-7-methyl-3-[2-(4-methylphenyl)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is sourced from PubChem (CID 98363797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).