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

C29H39N3O4 — CID 98182079

IUPAC(1R,2S,5S,6R,7R)-3-(3-methylbutyl)-2-N-[(1R,2S)-2-methylcyclohexyl]-6-N-(3-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
SMILESCc1cccc(NC(=O)[C@H]2[C@H]3C=C[C@@]4(O3)[C@H]2C(=O)N(CCC(C)C)[C@@H]4C(=O)N[C@@H]2CCCC[C@@H]2C)c1
InChIInChI=1S/C29H39N3O4/c1-17(2)13-15-32-25(27(34)31-21-11-6-5-9-19(21)4)29-14-12-22(36-29)23(24(29)28(32)35)26(33)30-20-10-7-8-18(3)16-20/h7-8,10,12,14,16-17,19,21-25H,5-6,9,11,13,15H2,1-4H3,(H,30,33)(H,31,34)/t19-,21+,22+,23-,24+,25+,29+/m0/s1
InChIKeyHKFNGEMUCHQCIJ-QNUAXDRASA-N
MW493.65 g/mol
LogP3.83
Rot. Bonds7

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

(1R,2S,5S,6R,7R)-3-(3-methylbutyl)-2-N-[(1R,2S)-2-methylcyclohexyl]-6-N-(3-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (PubChem CID 98182079) has the molecular formula C29H39N3O4 and a molecular weight of 493.65 g/mol. Its IUPAC name is (1R,2S,5S,6R,7R)-3-(3-methylbutyl)-2-N-[(1R,2S)-2-methylcyclohexyl]-6-N-(3-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide.

Molecular Properties

Compound Name(1R,2S,5S,6R,7R)-3-(3-methylbutyl)-2-N-[(1R,2S)-2-methylcyclohexyl]-6-N-(3-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
PubChem CID98182079
Molecular FormulaC29H39N3O4
Molecular Weight493.65 g/mol
Exact Mass493.29
IUPAC Name(1R,2S,5S,6R,7R)-3-(3-methylbutyl)-2-N-[(1R,2S)-2-methylcyclohexyl]-6-N-(3-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
SMILESCc1cccc(NC(=O)[C@H]2[C@H]3C=C[C@@]4(O3)[C@H]2C(=O)N(CCC(C)C)[C@@H]4C(=O)N[C@@H]2CCCC[C@@H]2C)c1
InChIInChI=1S/C29H39N3O4/c1-17(2)13-15-32-25(27(34)31-21-11-6-5-9-19(21)4)29-14-12-22(36-29)23(24(29)28(32)35)26(33)30-20-10-7-8-18(3)16-20/h7-8,10,12,14,16-17,19,21-25H,5-6,9,11,13,15H2,1-4H3,(H,30,33)(H,31,34)/t19-,21+,22+,23-,24+,25+,29+/m0/s1
InChIKeyHKFNGEMUCHQCIJ-QNUAXDRASA-N
XLogP3.83
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.65
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

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Launch Full Analysis

Related Compounds

3-[2-(cyclohexen-1-yl)ethyl]-2-N-(2-methylcyclohexyl)-6-N-(3-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 4596170
(1S,2R,5S,6S,7R)-3-(3-methoxypropyl)-2-N-[(1R,2S)-2-methylcyclohexyl]-6-N-(3-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 129436790
(5R,7S)-2-N-(2-methylcyclohexyl)-6-N-(3-methylphenyl)-3-(3-morpholin-4-ylpropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 87049797
2-N-(2-methylcyclohexyl)-6-N-(3-methylphenyl)-3-(3-morpholin-4-ylpropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 46504124
(1S,2R,5R,6S,7S)-3-[2-(2-chlorophenyl)ethyl]-2-N-[(1R,2R)-2-methylcyclohexyl]-6-N-(3-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 129436810
(1S,2R,5S,6S,7R)-6-N-(3-chlorophenyl)-2-N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-3-(3-methylbutyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 129437335
(1R,2S,5S,6R,7R)-3-[(4-fluorophenyl)methyl]-2-N-[(1S,2R)-2-methylcyclohexyl]-6-N-(3-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 129435960
(5S,7R)-2-N,3-bis(2-methylcyclohexyl)-6-N-(3-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 87049808
(1S,2R,5R,6S,7S)-3-butyl-2-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-6-N-(3-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 99756471
(1R,2S,5S,6R,7R)-2-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-3-(3-methylbutyl)-6-N-(3-methylsulfanylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 99750774
(5R,7S)-3-cyclooctyl-2-N-(2-methylcyclohexyl)-6-N-(3-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 87049793
(1S,2R,5R,6S,7S)-3-cyclooctyl-2-N-[(1S,2R)-2-methylcyclohexyl]-6-N-(3-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 129437461

Frequently Asked Questions

What is the IUPAC name of (1R,2S,5S,6R,7R)-3-(3-methylbutyl)-2-N-[(1R,2S)-2-methylcyclohexyl]-6-N-(3-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?
The IUPAC name of (1R,2S,5S,6R,7R)-3-(3-methylbutyl)-2-N-[(1R,2S)-2-methylcyclohexyl]-6-N-(3-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (CID 98182079) is (1R,2S,5S,6R,7R)-3-(3-methylbutyl)-2-N-[(1R,2S)-2-methylcyclohexyl]-6-N-(3-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide.
What is the SMILES notation for (1R,2S,5S,6R,7R)-3-(3-methylbutyl)-2-N-[(1R,2S)-2-methylcyclohexyl]-6-N-(3-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?
The canonical SMILES for (1R,2S,5S,6R,7R)-3-(3-methylbutyl)-2-N-[(1R,2S)-2-methylcyclohexyl]-6-N-(3-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is Cc1cccc(NC(=O)[C@H]2[C@H]3C=C[C@@]4(O3)[C@H]2C(=O)N(CCC(C)C)[C@@H]4C(=O)N[C@@H]2CCCC[C@@H]2C)c1.
What is the InChIKey of (1R,2S,5S,6R,7R)-3-(3-methylbutyl)-2-N-[(1R,2S)-2-methylcyclohexyl]-6-N-(3-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?
The InChIKey is HKFNGEMUCHQCIJ-QNUAXDRASA-N. The full InChI is InChI=1S/C29H39N3O4/c1-17(2)13-15-32-25(27(34)31-21-11-6-5-9-19(21)4)29-14-12-22(36-29)23(24(29)28(32)35)26(33)30-20-10-7-8-18(3)16-20/h7-8,10,12,14,16-17,19,21-25H,5-6,9,11,13,15H2,1-4H3,(H,30,33)(H,31,34)/t19-,21+,22+,23-,24+,25+,29+/m0/s1.
What are the key properties of (1R,2S,5S,6R,7R)-3-(3-methylbutyl)-2-N-[(1R,2S)-2-methylcyclohexyl]-6-N-(3-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?
(1R,2S,5S,6R,7R)-3-(3-methylbutyl)-2-N-[(1R,2S)-2-methylcyclohexyl]-6-N-(3-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide has a molecular weight of 493.65 g/mol, XLogP of 3.83, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,5S,6R,7R)-3-(3-methylbutyl)-2-N-[(1R,2S)-2-methylcyclohexyl]-6-N-(3-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is sourced from PubChem (CID 98182079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).