(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

C25H37N3O4 — CID 25413460

IUPAC(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
SMILESCC(C)(C)NC(=O)[C@@H]1N(C2CCCC2)C(=O)[C@@H]2[C@@H](C(=O)NC3CCCCC3)[C@H]3C=C[C@]21O3
InChIInChI=1S/C25H37N3O4/c1-24(2,3)27-22(30)20-25-14-13-17(32-25)18(21(29)26-15-9-5-4-6-10-15)19(25)23(31)28(20)16-11-7-8-12-16/h13-20H,4-12H2,1-3H3,(H,26,29)(H,27,30)/t17-,18+,19+,20+,25+/m1/s1
InChIKeyYQLYQETVFQLIKY-PDGNJTGUSA-N
MW443.59 g/mol
LogP2.44
Rot. Bonds4

About (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

(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 (PubChem CID 25413460) has the molecular formula C25H37N3O4 and a molecular weight of 443.59 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID25413460
Molecular FormulaC25H37N3O4
Molecular Weight443.59 g/mol
Exact Mass443.28
IUPAC Name(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
SMILESCC(C)(C)NC(=O)[C@@H]1N(C2CCCC2)C(=O)[C@@H]2[C@@H](C(=O)NC3CCCCC3)[C@H]3C=C[C@]21O3
InChIInChI=1S/C25H37N3O4/c1-24(2,3)27-22(30)20-25-14-13-17(32-25)18(21(29)26-15-9-5-4-6-10-15)19(25)23(31)28(20)16-11-7-8-12-16/h13-20H,4-12H2,1-3H3,(H,26,29)(H,27,30)/t17-,18+,19+,20+,25+/m1/s1
InChIKeyYQLYQETVFQLIKY-PDGNJTGUSA-N
XLogP2.44
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.59
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1S,2S,5R,6S,7R)-2-N,6-N,3-tricyclopentyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 51686796
(1R,2R,5R,6S,7R)-2-N,6-N,3-tricyclopentyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 124765238
(1R,2R,5S,6S,7R)-2-N,6-N,3-tricyclopentyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 124765236
(1S,2S,5R,6R,7R)-2-N,6-N-dicyclohexyl-3-cyclopropyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 25413457
(1S,2S,5S,6R,7R)-2-N-cyclohexyl-6-N,3-dicyclopropyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 6986444
(1R,2R,5S,6S,7R)-2-N-cyclohexyl-3-cyclopropyl-6-N-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 124764305
(1R,2R,5R,6S,7R)-2-N-cyclohexyl-3-cyclopropyl-6-N-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 124764304
(1S,2S,5R,6R,7R)-2-N-cyclohexyl-3-cyclopentyl-4-oxo-6-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 1469880
(1R,2S,5R,6S,7R)-2-N-cyclohexyl-3-cyclopentyl-4-oxo-6-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 100828811
(1R,2S,5S,6S,7R)-2-N-cyclohexyl-3-cyclopropyl-6-N-(4-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 98181608
(1R,2S,5S,6R,7R)-6-N-(4-bromophenyl)-2-N,3-dicyclohexyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 98180934
(1S,2S,5R,6S,7R)-2-N-cyclopentyl-3-cyclopropyl-6-N-(2-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 51687429

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)(C)NC(=O)[C@@H]1N(C2CCCC2)C(=O)[C@@H]2[C@@H](C(=O)NC3CCCCC3)[C@H]3C=C[C@]21O3.
What is the InChIKey of (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?
The InChIKey is YQLYQETVFQLIKY-PDGNJTGUSA-N. The full InChI is InChI=1S/C25H37N3O4/c1-24(2,3)27-22(30)20-25-14-13-17(32-25)18(21(29)26-15-9-5-4-6-10-15)19(25)23(31)28(20)16-11-7-8-12-16/h13-20H,4-12H2,1-3H3,(H,26,29)(H,27,30)/t17-,18+,19+,20+,25+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 443.59 g/mol, XLogP of 2.44, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 25413460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).