(3S,5R)-7-(3-chlorophenyl)-2-[(2S)-2-[(2-cyclohexylacetyl)amino]-3,3-dimethylbutanoyl]-1-methyl-8-oxo-2,7-diazaspiro[4.4]nonane-3-carboxylic acid

C29H40ClN3O5 — CID 68672340

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

(3S,5R)-7-(3-chlorophenyl)-2-[(2S)-2-[(2-cyclohexylacetyl)amino]-3,3-dimethylbutanoyl]-1-methyl-8-oxo-2,7-diazaspiro[4.4]nonane-3-carboxylic acid (PubChem CID 68672340) has the molecular formula C29H40ClN3O5 and a molecular weight of 546.11 g/mol. Its IUPAC name is (3S,5R)-7-(3-chlorophenyl)-2-[(2S)-2-[(2-cyclohexylacetyl)amino]-3,3-dimethylbutanoyl]-1-methyl-8-oxo-2,7-diazaspiro[4.4]nonane-3-carboxylic acid.

Molecular Properties

• Compound Name: (3S,5R)-7-(3-chlorophenyl)-2-[(2S)-2-[(2-cyclohexylacetyl)amino]-3,3-dimethylbutanoyl]-1-methyl-8-oxo-2,7-diazaspiro[4.4]nonane-3-carboxylic acid
• PubChem CID: 68672340
• Molecular Formula: C29H40ClN3O5
• Molecular Weight: 546.11 g/mol
• Exact Mass: 545.27
• IUPAC Name: (3S,5R)-7-(3-chlorophenyl)-2-[(2S)-2-[(2-cyclohexylacetyl)amino]-3,3-dimethylbutanoyl]-1-methyl-8-oxo-2,7-diazaspiro[4.4]nonane-3-carboxylic acid
• SMILES: CC1N(C(=O)[C@@H](NC(=O)CC2CCCCC2)C(C)(C)C)[C@H](C(=O)O)C[C@]12CC(=O)N(c1cccc(Cl)c1)C2
• InChI: InChI=1S/C29H40ClN3O5/c1-18-29(16-24(35)32(17-29)21-12-8-11-20(30)14-21)15-22(27(37)38)33(18)26(36)25(28(2,3)4)31-23(34)13-19-9-6-5-7-10-19/h8,11-12,14,18-19,22,25H,5-7,9-10,13,15-17H2,1-4H3,(H,31,34)(H,37,38)/t18?,22-,25+,29+/m0/s1
• InChIKey: FTZSYTTXBOAOCX-AEBVLZIYSA-N
• XLogP: 4.64
• TPSA: 107.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.11
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of (3S,5R)-7-(3-chlorophenyl)-2-[(2S)-2-[(2-cyclohexylacetyl)amino]-3,3-dimethylbutanoyl]-1-methyl-8-oxo-2,7-diazaspiro[4.4]nonane-3-carboxylic acid (CID 68672340) is (3S,5R)-7-(3-chlorophenyl)-2-[(2S)-2-[(2-cyclohexylacetyl)amino]-3,3-dimethylbutanoyl]-1-methyl-8-oxo-2,7-diazaspiro[4.4]nonane-3-carboxylic acid.

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

The canonical SMILES for (3S,5R)-7-(3-chlorophenyl)-2-[(2S)-2-[(2-cyclohexylacetyl)amino]-3,3-dimethylbutanoyl]-1-methyl-8-oxo-2,7-diazaspiro[4.4]nonane-3-carboxylic acid is CC1N(C(=O)[C@@H](NC(=O)CC2CCCCC2)C(C)(C)C)[C@H](C(=O)O)C[C@]12CC(=O)N(c1cccc(Cl)c1)C2.

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

The InChIKey is FTZSYTTXBOAOCX-AEBVLZIYSA-N. The full InChI is InChI=1S/C29H40ClN3O5/c1-18-29(16-24(35)32(17-29)21-12-8-11-20(30)14-21)15-22(27(37)38)33(18)26(36)25(28(2,3)4)31-23(34)13-19-9-6-5-7-10-19/h8,11-12,14,18-19,22,25H,5-7,9-10,13,15-17H2,1-4H3,(H,31,34)(H,37,38)/t18?,22-,25+,29+/m0/s1.

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

(3S,5R)-7-(3-chlorophenyl)-2-[(2S)-2-[(2-cyclohexylacetyl)amino]-3,3-dimethylbutanoyl]-1-methyl-8-oxo-2,7-diazaspiro[4.4]nonane-3-carboxylic acid has a molecular weight of 546.11 g/mol, XLogP of 4.64, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,5R)-7-(3-chlorophenyl)-2-[(2S)-2-[(2-cyclohexylacetyl)amino]-3,3-dimethylbutanoyl]-1-methyl-8-oxo-2,7-diazaspiro[4.4]nonane-3-carboxylic acid is sourced from PubChem (CID 68672340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).