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

C35H43N3O5 — CID 129435534

IUPAC(1S,2R,5R,6S,7S)-2-N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-6-N-(3,4-dimethylphenyl)-3-[(2-ethoxyphenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
SMILESCCOc1ccccc1CN1C(=O)[C@@H]2[C@H](C(=O)Nc3ccc(C)c(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/C35H43N3O5/c1-6-42-27-13-8-7-11-24(27)19-38-31(33(40)37-26-12-9-10-21(3)23(26)5)35-17-16-28(43-35)29(30(35)34(38)41)32(39)36-25-15-14-20(2)22(4)18-25/h7-8,11,13-18,21,23,26,28-31H,6,9-10,12,19H2,1-5H3,(H,36,39)(H,37,40)/t21-,23-,26+,28-,29+,30-,31-,35-/m0/s1
InChIKeyGRHIWPXHXUBOON-JJFVZWMRSA-N
MW585.75 g/mol
LogP4.93
Rot. Bonds8

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

(1S,2R,5R,6S,7S)-2-N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-6-N-(3,4-dimethylphenyl)-3-[(2-ethoxyphenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (PubChem CID 129435534) has the molecular formula C35H43N3O5 and a molecular weight of 585.75 g/mol. Its IUPAC name is (1S,2R,5R,6S,7S)-2-N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-6-N-(3,4-dimethylphenyl)-3-[(2-ethoxyphenyl)methyl]-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)-2-N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-6-N-(3,4-dimethylphenyl)-3-[(2-ethoxyphenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
PubChem CID129435534
Molecular FormulaC35H43N3O5
Molecular Weight585.75 g/mol
Exact Mass585.32
IUPAC Name(1S,2R,5R,6S,7S)-2-N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-6-N-(3,4-dimethylphenyl)-3-[(2-ethoxyphenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
SMILESCCOc1ccccc1CN1C(=O)[C@@H]2[C@H](C(=O)Nc3ccc(C)c(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/C35H43N3O5/c1-6-42-27-13-8-7-11-24(27)19-38-31(33(40)37-26-12-9-10-21(3)23(26)5)35-17-16-28(43-35)29(30(35)34(38)41)32(39)36-25-15-14-20(2)22(4)18-25/h7-8,11,13-18,21,23,26,28-31H,6,9-10,12,19H2,1-5H3,(H,36,39)(H,37,40)/t21-,23-,26+,28-,29+,30-,31-,35-/m0/s1
InChIKeyGRHIWPXHXUBOON-JJFVZWMRSA-N
XLogP4.93
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500585.75
LogP ≤ 54.93
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)-2-N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-6-N-(3,4-dimethylphenyl)-3-[(2-ethoxyphenyl)methyl]-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)-6-N-(4-chlorophenyl)-2-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-3-[(2-ethoxyphenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 99750539
(1S,2R,5R,6S,7S)-6-N-(4-chlorophenyl)-2-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-3-[(2-ethoxyphenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 129435995
(5R,7S)-6-N-(3-chloro-4-methylphenyl)-2-N-(2,3-dimethylcyclohexyl)-3-[(2-methoxyphenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 87048861
(1S,2R,5R,6S,7S)-2-N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-6-N-(3,4-dimethylphenyl)-4-oxo-3-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 129436964
(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
(1R,2S,5S,6R,7R)-6-N-(3-chloro-4-methylphenyl)-3-[(2-chlorophenyl)methyl]-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 129436307
(5S,7R)-6-N-(3-chlorophenyl)-2-N-(2,3-dimethylcyclohexyl)-3-[(2-methoxyphenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 87048762
(1S,2R,5S,6S,7R)-2-N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-6-N-(3,4-dimethylphenyl)-3-(2-methoxyethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 129436815
(1R,2S,5S,6R,7R)-2-N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-6-N-(3,4-dimethylphenyl)-4-oxo-3-(pyridin-3-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 129435782
(1R,2S,5S,6R,7R)-2-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-6-N-(3,4-dimethylphenyl)-4-oxo-3-(pyridin-3-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 129435783
3-benzyl-6-N-(3-chloro-4-methylphenyl)-2-N-(2,3-dimethylcyclohexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 4682623
(1S,2R,5R,6S,7S)-3-[2-(azepan-1-yl)ethyl]-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 129436347

Frequently Asked Questions

What is the IUPAC name of (1S,2R,5R,6S,7S)-2-N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-6-N-(3,4-dimethylphenyl)-3-[(2-ethoxyphenyl)methyl]-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)-2-N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-6-N-(3,4-dimethylphenyl)-3-[(2-ethoxyphenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (CID 129435534) is (1S,2R,5R,6S,7S)-2-N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-6-N-(3,4-dimethylphenyl)-3-[(2-ethoxyphenyl)methyl]-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)-2-N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-6-N-(3,4-dimethylphenyl)-3-[(2-ethoxyphenyl)methyl]-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)-2-N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-6-N-(3,4-dimethylphenyl)-3-[(2-ethoxyphenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is CCOc1ccccc1CN1C(=O)[C@@H]2[C@H](C(=O)Nc3ccc(C)c(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)-2-N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-6-N-(3,4-dimethylphenyl)-3-[(2-ethoxyphenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?
The InChIKey is GRHIWPXHXUBOON-JJFVZWMRSA-N. The full InChI is InChI=1S/C35H43N3O5/c1-6-42-27-13-8-7-11-24(27)19-38-31(33(40)37-26-12-9-10-21(3)23(26)5)35-17-16-28(43-35)29(30(35)34(38)41)32(39)36-25-15-14-20(2)22(4)18-25/h7-8,11,13-18,21,23,26,28-31H,6,9-10,12,19H2,1-5H3,(H,36,39)(H,37,40)/t21-,23-,26+,28-,29+,30-,31-,35-/m0/s1.
What are the key properties of (1S,2R,5R,6S,7S)-2-N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-6-N-(3,4-dimethylphenyl)-3-[(2-ethoxyphenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?
(1S,2R,5R,6S,7S)-2-N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-6-N-(3,4-dimethylphenyl)-3-[(2-ethoxyphenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide has a molecular weight of 585.75 g/mol, XLogP of 4.93, 8 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)-2-N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-6-N-(3,4-dimethylphenyl)-3-[(2-ethoxyphenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is sourced from PubChem (CID 129435534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).