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

C29H39N3O5 — CID 99749538

IUPAC(1S,2R,5R,6S,7S)-3-butyl-6-N-(4-ethoxyphenyl)-2-N-[(1R,2S)-2-methylcyclohexyl]-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)Nc3ccc(OCC)cc3)[C@@H]3C=C[C@@]2(O3)[C@@H]1C(=O)N[C@@H]1CCCC[C@@H]1C
InChIInChI=1S/C29H39N3O5/c1-4-6-17-32-25(27(34)31-21-10-8-7-9-18(21)3)29-16-15-22(37-29)23(24(29)28(32)35)26(33)30-19-11-13-20(14-12-19)36-5-2/h11-16,18,21-25H,4-10,17H2,1-3H3,(H,30,33)(H,31,34)/t18-,21+,22-,23+,24-,25-,29-/m0/s1
InChIKeyIZKRDXUCCJTQDL-HSJXYPNUSA-N
MW509.65 g/mol
LogP3.67
Rot. Bonds9

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

(1S,2R,5R,6S,7S)-3-butyl-6-N-(4-ethoxyphenyl)-2-N-[(1R,2S)-2-methylcyclohexyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (PubChem CID 99749538) has the molecular formula C29H39N3O5 and a molecular weight of 509.65 g/mol. Its IUPAC name is (1S,2R,5R,6S,7S)-3-butyl-6-N-(4-ethoxyphenyl)-2-N-[(1R,2S)-2-methylcyclohexyl]-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-6-N-(4-ethoxyphenyl)-2-N-[(1R,2S)-2-methylcyclohexyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
PubChem CID99749538
Molecular FormulaC29H39N3O5
Molecular Weight509.65 g/mol
Exact Mass509.29
IUPAC Name(1S,2R,5R,6S,7S)-3-butyl-6-N-(4-ethoxyphenyl)-2-N-[(1R,2S)-2-methylcyclohexyl]-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)Nc3ccc(OCC)cc3)[C@@H]3C=C[C@@]2(O3)[C@@H]1C(=O)N[C@@H]1CCCC[C@@H]1C
InChIInChI=1S/C29H39N3O5/c1-4-6-17-32-25(27(34)31-21-10-8-7-9-18(21)3)29-16-15-22(37-29)23(24(29)28(32)35)26(33)30-19-11-13-20(14-12-19)36-5-2/h11-16,18,21-25H,4-10,17H2,1-3H3,(H,30,33)(H,31,34)/t18-,21+,22-,23+,24-,25-,29-/m0/s1
InChIKeyIZKRDXUCCJTQDL-HSJXYPNUSA-N
XLogP3.67
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.65
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1S,2R,5R,6S,7S)-3-butyl-6-N-(4-ethoxyphenyl)-2-N-[(1R,2S)-2-methylcyclohexyl]-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

6-N-(4-ethoxyphenyl)-2-N-(2-methylcyclohexyl)-4-oxo-3-propan-2-yl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 6621100
(1S,2R,5R,6S,7S)-6-N-(4-ethoxyphenyl)-2-N-[(1S,2S)-2-methylcyclohexyl]-3-[(4-methylphenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 129437501
(5R,7S)-6-N-(4-ethoxyphenyl)-3-[(4-fluorophenyl)methyl]-2-N-(2-methylcyclohexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 87049746
3-cyclohexyl-6-N-(4-ethoxyphenyl)-2-N-(2-methylcyclohexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 15995631
3-butyl-2-N-(2,3-dimethylcyclohexyl)-6-N-(4-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 4189099
3-[2-(3,4-dimethoxyphenyl)ethyl]-6-N-(4-ethoxyphenyl)-2-N-(2-methylcyclohexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 46504104
(1S,2R,5R,6S,7S)-6-N-(4-ethoxyphenyl)-3-[(3-methoxyphenyl)methyl]-2-N-[(1R,2R)-2-methylcyclohexyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 129436597
(1S,2R,5S,6S,7R)-3-butyl-6-N-(3-methoxyphenyl)-2-N-[(1S,2S)-2-methylcyclohexyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 129437317
(1S,2R,5R,6S,7S)-3-(1,3-benzodioxol-5-ylmethyl)-6-N-(4-ethoxyphenyl)-2-N-[(1R,2R)-2-methylcyclohexyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 129435046
(1S,2R,5S,6S,7R)-3-hexyl-6-N-(3-methoxyphenyl)-2-N-[(1R,2R)-2-methylcyclohexyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 129436706
(1S,2R,5R,6S,7S)-2-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-3-(3-ethoxypropyl)-6-N-(4-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 99752464
2-N-cyclohexyl-6-N-(4-ethoxyphenyl)-3-(3-methylbutyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 22421476

Frequently Asked Questions

What is the IUPAC name of (1S,2R,5R,6S,7S)-3-butyl-6-N-(4-ethoxyphenyl)-2-N-[(1R,2S)-2-methylcyclohexyl]-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-6-N-(4-ethoxyphenyl)-2-N-[(1R,2S)-2-methylcyclohexyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (CID 99749538) is (1S,2R,5R,6S,7S)-3-butyl-6-N-(4-ethoxyphenyl)-2-N-[(1R,2S)-2-methylcyclohexyl]-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-6-N-(4-ethoxyphenyl)-2-N-[(1R,2S)-2-methylcyclohexyl]-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-6-N-(4-ethoxyphenyl)-2-N-[(1R,2S)-2-methylcyclohexyl]-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)Nc3ccc(OCC)cc3)[C@@H]3C=C[C@@]2(O3)[C@@H]1C(=O)N[C@@H]1CCCC[C@@H]1C.
What is the InChIKey of (1S,2R,5R,6S,7S)-3-butyl-6-N-(4-ethoxyphenyl)-2-N-[(1R,2S)-2-methylcyclohexyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?
The InChIKey is IZKRDXUCCJTQDL-HSJXYPNUSA-N. The full InChI is InChI=1S/C29H39N3O5/c1-4-6-17-32-25(27(34)31-21-10-8-7-9-18(21)3)29-16-15-22(37-29)23(24(29)28(32)35)26(33)30-19-11-13-20(14-12-19)36-5-2/h11-16,18,21-25H,4-10,17H2,1-3H3,(H,30,33)(H,31,34)/t18-,21+,22-,23+,24-,25-,29-/m0/s1.
What are the key properties of (1S,2R,5R,6S,7S)-3-butyl-6-N-(4-ethoxyphenyl)-2-N-[(1R,2S)-2-methylcyclohexyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?
(1S,2R,5R,6S,7S)-3-butyl-6-N-(4-ethoxyphenyl)-2-N-[(1R,2S)-2-methylcyclohexyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide has a molecular weight of 509.65 g/mol, XLogP of 3.67, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,5R,6S,7S)-3-butyl-6-N-(4-ethoxyphenyl)-2-N-[(1R,2S)-2-methylcyclohexyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is sourced from PubChem (CID 99749538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).