(1S,2R,5R,6R,7S)-6-N-(3-chlorophenyl)-2-N-cyclohexyl-4-oxo-3-[(2R)-4-phenylbutan-2-yl]-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide

About (1S,2R,5R,6R,7S)-6-N-(3-chlorophenyl)-2-N-cyclohexyl-4-oxo-3-[(2R)-4-phenylbutan-2-yl]-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide

(1S,2R,5R,6R,7S)-6-N-(3-chlorophenyl)-2-N-cyclohexyl-4-oxo-3-[(2R)-4-phenylbutan-2-yl]-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (PubChem CID 98180359) has the molecular formula C32H36ClN3O4 and a molecular weight of 562.11 g/mol. Its IUPAC name is (1S,2R,5R,6R,7S)-6-N-(3-chlorophenyl)-2-N-cyclohexyl-4-oxo-3-[(2R)-4-phenylbutan-2-yl]-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide.

Molecular Properties

Compound Name	(1S,2R,5R,6R,7S)-6-N-(3-chlorophenyl)-2-N-cyclohexyl-4-oxo-3-[(2R)-4-phenylbutan-2-yl]-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
PubChem CID	98180359
Molecular Formula	C32H36ClN3O4
Molecular Weight	562.11 g/mol
Exact Mass	561.24
IUPAC Name	(1S,2R,5R,6R,7S)-6-N-(3-chlorophenyl)-2-N-cyclohexyl-4-oxo-3-[(2R)-4-phenylbutan-2-yl]-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
SMILES	C[C@H](CCc1ccccc1)N1C(=O)[C@@H]2[C@@H](C(=O)Nc3cccc(Cl)c3)[C@@H]3C=C[C@@]2(O3)[C@@H]1C(=O)NC1CCCCC1
InChI	InChI=1S/C32H36ClN3O4/c1-20(15-16-21-9-4-2-5-10-21)36-28(30(38)34-23-12-6-3-7-13-23)32-18-17-25(40-32)26(27(32)31(36)39)29(37)35-24-14-8-11-22(33)19-24/h2,4-5,8-11,14,17-20,23,25-28H,3,6-7,12-13,15-16H2,1H3,(H,34,38)(H,35,37)/t20-,25+,26+,27+,28+,32+/m1/s1
InChIKey	LUVRBTOJOLVUQX-UGKXUENLSA-N
XLogP	4.90
TPSA	87.74 Å²
H-Bond Donors	2
H-Bond Acceptors	4
Rotatable Bonds	8
Heavy Atoms	40
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.11
LogP ≤ 5	4.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (1S,2R,5R,6R,7S)-6-N-(3-chlorophenyl)-2-N-cyclohexyl-4-oxo-3-[(2R)-4-phenylbutan-2-yl]-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?

The IUPAC name of (1S,2R,5R,6R,7S)-6-N-(3-chlorophenyl)-2-N-cyclohexyl-4-oxo-3-[(2R)-4-phenylbutan-2-yl]-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (CID 98180359) is (1S,2R,5R,6R,7S)-6-N-(3-chlorophenyl)-2-N-cyclohexyl-4-oxo-3-[(2R)-4-phenylbutan-2-yl]-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,7S)-6-N-(3-chlorophenyl)-2-N-cyclohexyl-4-oxo-3-[(2R)-4-phenylbutan-2-yl]-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?

The canonical SMILES for (1S,2R,5R,6R,7S)-6-N-(3-chlorophenyl)-2-N-cyclohexyl-4-oxo-3-[(2R)-4-phenylbutan-2-yl]-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is C[C@H](CCc1ccccc1)N1C(=O)[C@@H]2[C@@H](C(=O)Nc3cccc(Cl)c3)[C@@H]3C=C[C@@]2(O3)[C@@H]1C(=O)NC1CCCCC1.

What is the InChIKey of (1S,2R,5R,6R,7S)-6-N-(3-chlorophenyl)-2-N-cyclohexyl-4-oxo-3-[(2R)-4-phenylbutan-2-yl]-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?

The InChIKey is LUVRBTOJOLVUQX-UGKXUENLSA-N. The full InChI is InChI=1S/C32H36ClN3O4/c1-20(15-16-21-9-4-2-5-10-21)36-28(30(38)34-23-12-6-3-7-13-23)32-18-17-25(40-32)26(27(32)31(36)39)29(37)35-24-14-8-11-22(33)19-24/h2,4-5,8-11,14,17-20,23,25-28H,3,6-7,12-13,15-16H2,1H3,(H,34,38)(H,35,37)/t20-,25+,26+,27+,28+,32+/m1/s1.

What are the key properties of (1S,2R,5R,6R,7S)-6-N-(3-chlorophenyl)-2-N-cyclohexyl-4-oxo-3-[(2R)-4-phenylbutan-2-yl]-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?

(1S,2R,5R,6R,7S)-6-N-(3-chlorophenyl)-2-N-cyclohexyl-4-oxo-3-[(2R)-4-phenylbutan-2-yl]-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide has a molecular weight of 562.11 g/mol, XLogP of 4.90, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,5R,6R,7S)-6-N-(3-chlorophenyl)-2-N-cyclohexyl-4-oxo-3-[(2R)-4-phenylbutan-2-yl]-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is sourced from PubChem (CID 98180359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).