(5S,8S)-4-tert-butyl-3-(3-chlorophenyl)-7-[2-[(2-cyclohexylacetyl)amino]-3,3-dimethylbutanoyl]-2-oxo-1-oxa-3,7-diazaspiro[4.4]nonane-8-carboxylic acid

C31H44ClN3O6 — CID 68672359

About (5S,8S)-4-tert-butyl-3-(3-chlorophenyl)-7-[2-[(2-cyclohexylacetyl)amino]-3,3-dimethylbutanoyl]-2-oxo-1-oxa-3,7-diazaspiro[4.4]nonane-8-carboxylic acid

(5S,8S)-4-tert-butyl-3-(3-chlorophenyl)-7-[2-[(2-cyclohexylacetyl)amino]-3,3-dimethylbutanoyl]-2-oxo-1-oxa-3,7-diazaspiro[4.4]nonane-8-carboxylic acid (PubChem CID 68672359) has the molecular formula C31H44ClN3O6 and a molecular weight of 590.16 g/mol. Its IUPAC name is (5S,8S)-4-tert-butyl-3-(3-chlorophenyl)-7-[2-[(2-cyclohexylacetyl)amino]-3,3-dimethylbutanoyl]-2-oxo-1-oxa-3,7-diazaspiro[4.4]nonane-8-carboxylic acid.

Molecular Properties

• Compound Name: (5S,8S)-4-tert-butyl-3-(3-chlorophenyl)-7-[2-[(2-cyclohexylacetyl)amino]-3,3-dimethylbutanoyl]-2-oxo-1-oxa-3,7-diazaspiro[4.4]nonane-8-carboxylic acid
• PubChem CID: 68672359
• Molecular Formula: C31H44ClN3O6
• Molecular Weight: 590.16 g/mol
• Exact Mass: 589.29
• IUPAC Name: (5S,8S)-4-tert-butyl-3-(3-chlorophenyl)-7-[2-[(2-cyclohexylacetyl)amino]-3,3-dimethylbutanoyl]-2-oxo-1-oxa-3,7-diazaspiro[4.4]nonane-8-carboxylic acid
• SMILES: CC(C)(C)C(NC(=O)CC1CCCCC1)C(=O)N1C[C@]2(C[C@H]1C(=O)O)OC(=O)N(c1cccc(Cl)c1)C2C(C)(C)C
• InChI: InChI=1S/C31H44ClN3O6/c1-29(2,3)24(33-23(36)15-19-11-8-7-9-12-19)25(37)34-18-31(17-22(34)26(38)39)27(30(4,5)6)35(28(40)41-31)21-14-10-13-20(32)16-21/h10,13-14,16,19,22,24,27H,7-9,11-12,15,17-18H2,1-6H3,(H,33,36)(H,38,39)/t22-,24?,27?,31-/m0/s1
• InChIKey: HWFLITGLHAVPMY-KGAOREDMSA-N
• XLogP: 5.64
• TPSA: 116.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.16
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (5S,8S)-4-tert-butyl-3-(3-chlorophenyl)-7-[2-[(2-cyclohexylacetyl)amino]-3,3-dimethylbutanoyl]-2-oxo-1-oxa-3,7-diazaspiro[4.4]nonane-8-carboxylic acid?

The IUPAC name of (5S,8S)-4-tert-butyl-3-(3-chlorophenyl)-7-[2-[(2-cyclohexylacetyl)amino]-3,3-dimethylbutanoyl]-2-oxo-1-oxa-3,7-diazaspiro[4.4]nonane-8-carboxylic acid (CID 68672359) is (5S,8S)-4-tert-butyl-3-(3-chlorophenyl)-7-[2-[(2-cyclohexylacetyl)amino]-3,3-dimethylbutanoyl]-2-oxo-1-oxa-3,7-diazaspiro[4.4]nonane-8-carboxylic acid.

What is the SMILES notation for (5S,8S)-4-tert-butyl-3-(3-chlorophenyl)-7-[2-[(2-cyclohexylacetyl)amino]-3,3-dimethylbutanoyl]-2-oxo-1-oxa-3,7-diazaspiro[4.4]nonane-8-carboxylic acid?

The canonical SMILES for (5S,8S)-4-tert-butyl-3-(3-chlorophenyl)-7-[2-[(2-cyclohexylacetyl)amino]-3,3-dimethylbutanoyl]-2-oxo-1-oxa-3,7-diazaspiro[4.4]nonane-8-carboxylic acid is CC(C)(C)C(NC(=O)CC1CCCCC1)C(=O)N1C[C@]2(C[C@H]1C(=O)O)OC(=O)N(c1cccc(Cl)c1)C2C(C)(C)C.

What is the InChIKey of (5S,8S)-4-tert-butyl-3-(3-chlorophenyl)-7-[2-[(2-cyclohexylacetyl)amino]-3,3-dimethylbutanoyl]-2-oxo-1-oxa-3,7-diazaspiro[4.4]nonane-8-carboxylic acid?

The InChIKey is HWFLITGLHAVPMY-KGAOREDMSA-N. The full InChI is InChI=1S/C31H44ClN3O6/c1-29(2,3)24(33-23(36)15-19-11-8-7-9-12-19)25(37)34-18-31(17-22(34)26(38)39)27(30(4,5)6)35(28(40)41-31)21-14-10-13-20(32)16-21/h10,13-14,16,19,22,24,27H,7-9,11-12,15,17-18H2,1-6H3,(H,33,36)(H,38,39)/t22-,24?,27?,31-/m0/s1.

What are the key properties of (5S,8S)-4-tert-butyl-3-(3-chlorophenyl)-7-[2-[(2-cyclohexylacetyl)amino]-3,3-dimethylbutanoyl]-2-oxo-1-oxa-3,7-diazaspiro[4.4]nonane-8-carboxylic acid?

(5S,8S)-4-tert-butyl-3-(3-chlorophenyl)-7-[2-[(2-cyclohexylacetyl)amino]-3,3-dimethylbutanoyl]-2-oxo-1-oxa-3,7-diazaspiro[4.4]nonane-8-carboxylic acid has a molecular weight of 590.16 g/mol, XLogP of 5.64, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5S,8S)-4-tert-butyl-3-(3-chlorophenyl)-7-[2-[(2-cyclohexylacetyl)amino]-3,3-dimethylbutanoyl]-2-oxo-1-oxa-3,7-diazaspiro[4.4]nonane-8-carboxylic acid is sourced from PubChem (CID 68672359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).