(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

C29H39N3O4 — CID 99756471

IUPAC(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
SMILESCCCCN1C(=O)[C@@H]2[C@H](C(=O)Nc3cccc(C)c3)[C@@H]3C=C[C@@]2(O3)[C@@H]1C(=O)N[C@@H]1CCC[C@@H](C)[C@@H]1C
InChIInChI=1S/C29H39N3O4/c1-5-6-15-32-25(27(34)31-21-12-8-10-18(3)19(21)4)29-14-13-22(36-29)23(24(29)28(32)35)26(33)30-20-11-7-9-17(2)16-20/h7,9,11,13-14,16,18-19,21-25H,5-6,8,10,12,15H2,1-4H3,(H,30,33)(H,31,34)/t18-,19+,21-,22+,23-,24+,25+,29+/m1/s1
InChIKeyFSIOCFPPZKXORC-FMEJGMAQSA-N
MW493.65 g/mol
LogP3.83
Rot. Bonds7

About (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

(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 (PubChem CID 99756471) has the molecular formula C29H39N3O4 and a molecular weight of 493.65 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID99756471
Molecular FormulaC29H39N3O4
Molecular Weight493.65 g/mol
Exact Mass493.29
IUPAC Name(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
SMILESCCCCN1C(=O)[C@@H]2[C@H](C(=O)Nc3cccc(C)c3)[C@@H]3C=C[C@@]2(O3)[C@@H]1C(=O)N[C@@H]1CCC[C@@H](C)[C@@H]1C
InChIInChI=1S/C29H39N3O4/c1-5-6-15-32-25(27(34)31-21-12-8-10-18(3)19(21)4)29-14-13-22(36-29)23(24(29)28(32)35)26(33)30-20-11-7-9-17(2)16-20/h7,9,11,13-14,16,18-19,21-25H,5-6,8,10,12,15H2,1-4H3,(H,30,33)(H,31,34)/t18-,19+,21-,22+,23-,24+,25+,29+/m1/s1
InChIKeyFSIOCFPPZKXORC-FMEJGMAQSA-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 (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 with MolForge

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Related Compounds

(1S,2R,5R,6S,7S)-3-[2-[butyl(methyl)amino]ethyl]-2-N-[(1R,2S,3S)-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 129435098
(5S,7R)-2-N-(2,3-dimethylcyclohexyl)-6-N-(3-methylphenyl)-4-oxo-3-(3-pyrrolidin-1-ylpropyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 87049105
(1S,2R,5R,6S,7S)-2-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-3-[3-(4-ethylpiperazin-1-yl)propyl]-6-N-(3-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 129436716
3-[2-(azepan-1-yl)ethyl]-2-N-(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 46503893
(1S,2R,5S,6S,7R)-3-butyl-2-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-6-N-(3,4-dimethylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 129436747
2-N-(2,3-dimethylcyclohexyl)-6-N-(3-methylphenyl)-3-[3-(3-methylpiperidin-1-yl)propyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 46503902
(1S,2R,5R,6S,7S)-2-N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-3-hexyl-6-N-(3-methylsulfanylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 129437475
(1S,2R,5R,6S,7S)-6-N-(3-chlorophenyl)-2-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-4-oxo-3-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 129435278
(1R,2S,5S,6R,7R)-3-[2-[benzyl(methyl)amino]ethyl]-2-N-[(1R,2R,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 129435371
(5S,7R)-2-N-(2,3-dimethylcyclohexyl)-6-N-(3-methylphenyl)-4-oxo-3-(thiophen-2-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 87049093
(1S,2R,5S,6S,7R)-3-butyl-6-N-(3,5-dichlorophenyl)-2-N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 129437492
3-butyl-6-N-(3,5-dichlorophenyl)-2-N-(2,3-dimethylcyclohexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 3327669

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCCCN1C(=O)[C@@H]2[C@H](C(=O)Nc3cccc(C)c3)[C@@H]3C=C[C@@]2(O3)[C@@H]1C(=O)N[C@@H]1CCC[C@@H](C)[C@@H]1C.
What is the InChIKey of (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?
The InChIKey is FSIOCFPPZKXORC-FMEJGMAQSA-N. The full InChI is InChI=1S/C29H39N3O4/c1-5-6-15-32-25(27(34)31-21-12-8-10-18(3)19(21)4)29-14-13-22(36-29)23(24(29)28(32)35)26(33)30-20-11-7-9-17(2)16-20/h7,9,11,13-14,16,18-19,21-25H,5-6,8,10,12,15H2,1-4H3,(H,30,33)(H,31,34)/t18-,19+,21-,22+,23-,24+,25+,29+/m1/s1.
What are the key properties of (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?
(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 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 (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 is sourced from PubChem (CID 99756471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).