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

C24H35N3O4 — CID 98110889

IUPAC(1R,2S,5R,6S,7R)-2-N-tert-butyl-6-N-cyclohexyl-3-cyclopropyl-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
SMILESCC(C)(C)NC(=O)[C@H]1N(C2CC2)C(=O)[C@@H]2[C@H](C(=O)NC3CCCCC3)[C@@]3(C)C=C[C@@]21O3
InChIInChI=1S/C24H35N3O4/c1-22(2,3)26-20(29)18-24-13-12-23(4,31-24)16(17(24)21(30)27(18)15-10-11-15)19(28)25-14-8-6-5-7-9-14/h12-18H,5-11H2,1-4H3,(H,25,28)(H,26,29)/t16-,17+,18-,23-,24-/m1/s1
InChIKeyIBMQHRGDYFQPOV-DANUBOESSA-N
MW429.56 g/mol
LogP2.05
Rot. Bonds4

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

(1R,2S,5R,6S,7R)-2-N-tert-butyl-6-N-cyclohexyl-3-cyclopropyl-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (PubChem CID 98110889) has the molecular formula C24H35N3O4 and a molecular weight of 429.56 g/mol. Its IUPAC name is (1R,2S,5R,6S,7R)-2-N-tert-butyl-6-N-cyclohexyl-3-cyclopropyl-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide.

Molecular Properties

Compound Name(1R,2S,5R,6S,7R)-2-N-tert-butyl-6-N-cyclohexyl-3-cyclopropyl-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
PubChem CID98110889
Molecular FormulaC24H35N3O4
Molecular Weight429.56 g/mol
Exact Mass429.26
IUPAC Name(1R,2S,5R,6S,7R)-2-N-tert-butyl-6-N-cyclohexyl-3-cyclopropyl-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
SMILESCC(C)(C)NC(=O)[C@H]1N(C2CC2)C(=O)[C@@H]2[C@H](C(=O)NC3CCCCC3)[C@@]3(C)C=C[C@@]21O3
InChIInChI=1S/C24H35N3O4/c1-22(2,3)26-20(29)18-24-13-12-23(4,31-24)16(17(24)21(30)27(18)15-10-11-15)19(28)25-14-8-6-5-7-9-14/h12-18H,5-11H2,1-4H3,(H,25,28)(H,26,29)/t16-,17+,18-,23-,24-/m1/s1
InChIKeyIBMQHRGDYFQPOV-DANUBOESSA-N
XLogP2.05
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.56
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1R,2S,5R,6S,7R)-2-N-tert-butyl-6-N-cyclohexyl-3-cyclopropyl-7-methyl-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

2-N-tert-butyl-6-N-cyclohexyl-7-methyl-3-(3-methylbutyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 3220081
(1R,2S,5R,6S,7R)-3-tert-butyl-2-N,6-N-dicyclopentyl-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 98110811
(1S,2R,5R,6S,7R)-2-N-tert-butyl-6-N-cyclohexyl-7-methyl-4-oxo-3-[[(2S)-oxolan-2-yl]methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 124766301
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
(1R,5R,7S)-3-cycloheptyl-2-N-cyclohexyl-6-N-(4-fluorophenyl)-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 164640569
(1S,2R,5R,6R,7R)-2-N-tert-butyl-6-N-cyclohexyl-3-cyclopentyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 25413460
(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
(1R,2S,5R,6S,7S)-3-[(4-chlorophenyl)methyl]-2-N,6-N-dicyclohexyl-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 98110865
(1R,2S,5R,6R,7S)-3-[(4-chlorophenyl)methyl]-2-N,6-N-dicyclohexyl-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 124766268
(5R,7S)-3-tert-butyl-2-N-cyclohexyl-6-N-(3,4-dichlorophenyl)-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 87050024
(1S,2S,5R,6R,7S)-2-N-cyclohexyl-6-N-(3,4-dichlorophenyl)-7-methyl-3-[(1S,2R)-2-methylcyclohexyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 98363824
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

Frequently Asked Questions

What is the IUPAC name of (1R,2S,5R,6S,7R)-2-N-tert-butyl-6-N-cyclohexyl-3-cyclopropyl-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?
The IUPAC name of (1R,2S,5R,6S,7R)-2-N-tert-butyl-6-N-cyclohexyl-3-cyclopropyl-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (CID 98110889) is (1R,2S,5R,6S,7R)-2-N-tert-butyl-6-N-cyclohexyl-3-cyclopropyl-7-methyl-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,5R,6S,7R)-2-N-tert-butyl-6-N-cyclohexyl-3-cyclopropyl-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?
The canonical SMILES for (1R,2S,5R,6S,7R)-2-N-tert-butyl-6-N-cyclohexyl-3-cyclopropyl-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is CC(C)(C)NC(=O)[C@H]1N(C2CC2)C(=O)[C@@H]2[C@H](C(=O)NC3CCCCC3)[C@@]3(C)C=C[C@@]21O3.
What is the InChIKey of (1R,2S,5R,6S,7R)-2-N-tert-butyl-6-N-cyclohexyl-3-cyclopropyl-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?
The InChIKey is IBMQHRGDYFQPOV-DANUBOESSA-N. The full InChI is InChI=1S/C24H35N3O4/c1-22(2,3)26-20(29)18-24-13-12-23(4,31-24)16(17(24)21(30)27(18)15-10-11-15)19(28)25-14-8-6-5-7-9-14/h12-18H,5-11H2,1-4H3,(H,25,28)(H,26,29)/t16-,17+,18-,23-,24-/m1/s1.
What are the key properties of (1R,2S,5R,6S,7R)-2-N-tert-butyl-6-N-cyclohexyl-3-cyclopropyl-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?
(1R,2S,5R,6S,7R)-2-N-tert-butyl-6-N-cyclohexyl-3-cyclopropyl-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide has a molecular weight of 429.56 g/mol, XLogP of 2.05, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,5R,6S,7R)-2-N-tert-butyl-6-N-cyclohexyl-3-cyclopropyl-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is sourced from PubChem (CID 98110889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).