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

C28H35N3O4 — CID 51668479

IUPAC(1R,2S,5S,6R,7S)-2-N-benzyl-7-methyl-6-N-[(1S,2S)-2-methylcyclohexyl]-4-oxo-3-prop-2-enyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
SMILESC=CCN1C(=O)[C@H]2[C@@H](C(=O)N[C@H]3CCCC[C@@H]3C)[C@]3(C)C=C[C@]2(O3)[C@H]1C(=O)NCc1ccccc1
InChIInChI=1S/C28H35N3O4/c1-4-16-31-23(25(33)29-17-19-11-6-5-7-12-19)28-15-14-27(3,35-28)21(22(28)26(31)34)24(32)30-20-13-9-8-10-18(20)2/h4-7,11-12,14-15,18,20-23H,1,8-10,13,16-17H2,2-3H3,(H,29,33)(H,30,32)/t18-,20-,21-,22+,23+,27-,28+/m0/s1
InChIKeyHHMWXHFPVQMVCO-YHRGRJCOSA-N
MW477.61 g/mol
LogP2.72
Rot. Bonds7

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

(1R,2S,5S,6R,7S)-2-N-benzyl-7-methyl-6-N-[(1S,2S)-2-methylcyclohexyl]-4-oxo-3-prop-2-enyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (PubChem CID 51668479) has the molecular formula C28H35N3O4 and a molecular weight of 477.61 g/mol. Its IUPAC name is (1R,2S,5S,6R,7S)-2-N-benzyl-7-methyl-6-N-[(1S,2S)-2-methylcyclohexyl]-4-oxo-3-prop-2-enyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide.

Molecular Properties

Compound Name(1R,2S,5S,6R,7S)-2-N-benzyl-7-methyl-6-N-[(1S,2S)-2-methylcyclohexyl]-4-oxo-3-prop-2-enyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
PubChem CID51668479
Molecular FormulaC28H35N3O4
Molecular Weight477.61 g/mol
Exact Mass477.26
IUPAC Name(1R,2S,5S,6R,7S)-2-N-benzyl-7-methyl-6-N-[(1S,2S)-2-methylcyclohexyl]-4-oxo-3-prop-2-enyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
SMILESC=CCN1C(=O)[C@H]2[C@@H](C(=O)N[C@H]3CCCC[C@@H]3C)[C@]3(C)C=C[C@]2(O3)[C@H]1C(=O)NCc1ccccc1
InChIInChI=1S/C28H35N3O4/c1-4-16-31-23(25(33)29-17-19-11-6-5-7-12-19)28-15-14-27(3,35-28)21(22(28)26(31)34)24(32)30-20-13-9-8-10-18(20)2/h4-7,11-12,14-15,18,20-23H,1,8-10,13,16-17H2,2-3H3,(H,29,33)(H,30,32)/t18-,20-,21-,22+,23+,27-,28+/m0/s1
InChIKeyHHMWXHFPVQMVCO-YHRGRJCOSA-N
XLogP2.72
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.61
LogP ≤ 52.72
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,7S)-2-N-benzyl-7-methyl-6-N-[(1S,2S)-2-methylcyclohexyl]-4-oxo-3-prop-2-enyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide with MolForge

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Related Compounds

(1R,2S,5S,6R,7S)-2-N-benzyl-7-methyl-6-N-[(1R,2R)-2-methylcyclohexyl]-4-oxo-3-prop-2-enyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 51668480
(1S,2S,5R,6R,7R)-2-N,6-N-dicyclopentyl-7-methyl-4-oxo-3-prop-2-enyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 124765297
3-benzyl-2-N-cyclopentyl-6-N-cyclopropyl-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 3220185
(1S,2R,5R,6S,7R)-2-N-cyclohexyl-3-(2-methoxyethyl)-7-methyl-6-N-[(1R,2R)-2-methylcyclohexyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 124766264
2-N-benzyl-6-N-cyclohexyl-4-oxo-3-prop-2-enyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 3220074
(1R,2S,5R,6S,7S)-2-N-benzyl-3-[2-(4-methoxyphenyl)ethyl]-6-N-[(4-methoxyphenyl)methyl]-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 98111165
6-N-benzyl-2-N-tert-butyl-3-cyclopropyl-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 3220117
(1S,2R,5R,6R,7R)-2-N-benzyl-3-[2-(4-methoxyphenyl)ethyl]-6-N-[(4-methoxyphenyl)methyl]-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 100827621
(1S,2R,5S,6R,7R)-6-N-benzyl-2-N-cyclopentyl-4-oxo-3-prop-2-enyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 51668401
(1S,2R,5R,6S,7R)-6-N-benzyl-2-N-cyclohexyl-4-oxo-3-prop-2-enyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 124765785
(1R,2S,5R,6S,7R)-2-N-benzyl-3-[(4-chlorophenyl)methyl]-6-N-[(4-methoxyphenyl)methyl]-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 98111135
(1R,2S,5R,6S,7S)-2-N-cyclohexyl-3-[2-(4-methoxyphenyl)ethyl]-6-N-[(4-methoxyphenyl)methyl]-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 98111158

Frequently Asked Questions

What is the IUPAC name of (1R,2S,5S,6R,7S)-2-N-benzyl-7-methyl-6-N-[(1S,2S)-2-methylcyclohexyl]-4-oxo-3-prop-2-enyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?
The IUPAC name of (1R,2S,5S,6R,7S)-2-N-benzyl-7-methyl-6-N-[(1S,2S)-2-methylcyclohexyl]-4-oxo-3-prop-2-enyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (CID 51668479) is (1R,2S,5S,6R,7S)-2-N-benzyl-7-methyl-6-N-[(1S,2S)-2-methylcyclohexyl]-4-oxo-3-prop-2-enyl-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,7S)-2-N-benzyl-7-methyl-6-N-[(1S,2S)-2-methylcyclohexyl]-4-oxo-3-prop-2-enyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?
The canonical SMILES for (1R,2S,5S,6R,7S)-2-N-benzyl-7-methyl-6-N-[(1S,2S)-2-methylcyclohexyl]-4-oxo-3-prop-2-enyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is C=CCN1C(=O)[C@H]2[C@@H](C(=O)N[C@H]3CCCC[C@@H]3C)[C@]3(C)C=C[C@]2(O3)[C@H]1C(=O)NCc1ccccc1.
What is the InChIKey of (1R,2S,5S,6R,7S)-2-N-benzyl-7-methyl-6-N-[(1S,2S)-2-methylcyclohexyl]-4-oxo-3-prop-2-enyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?
The InChIKey is HHMWXHFPVQMVCO-YHRGRJCOSA-N. The full InChI is InChI=1S/C28H35N3O4/c1-4-16-31-23(25(33)29-17-19-11-6-5-7-12-19)28-15-14-27(3,35-28)21(22(28)26(31)34)24(32)30-20-13-9-8-10-18(20)2/h4-7,11-12,14-15,18,20-23H,1,8-10,13,16-17H2,2-3H3,(H,29,33)(H,30,32)/t18-,20-,21-,22+,23+,27-,28+/m0/s1.
What are the key properties of (1R,2S,5S,6R,7S)-2-N-benzyl-7-methyl-6-N-[(1S,2S)-2-methylcyclohexyl]-4-oxo-3-prop-2-enyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?
(1R,2S,5S,6R,7S)-2-N-benzyl-7-methyl-6-N-[(1S,2S)-2-methylcyclohexyl]-4-oxo-3-prop-2-enyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide has a molecular weight of 477.61 g/mol, XLogP of 2.72, 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,7S)-2-N-benzyl-7-methyl-6-N-[(1S,2S)-2-methylcyclohexyl]-4-oxo-3-prop-2-enyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is sourced from PubChem (CID 51668479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).