(5S,8S)-3-(3-chlorophenyl)-7-[2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-2-oxo-1-oxa-3,7-diazaspiro[4.4]nonane-8-carboxylic acid

C25H32ClN3O7 — CID 68672329

About (5S,8S)-3-(3-chlorophenyl)-7-[2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-2-oxo-1-oxa-3,7-diazaspiro[4.4]nonane-8-carboxylic acid

(5S,8S)-3-(3-chlorophenyl)-7-[2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-2-oxo-1-oxa-3,7-diazaspiro[4.4]nonane-8-carboxylic acid (PubChem CID 68672329) has the molecular formula C25H32ClN3O7 and a molecular weight of 522.00 g/mol. Its IUPAC name is (5S,8S)-3-(3-chlorophenyl)-7-[2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-2-oxo-1-oxa-3,7-diazaspiro[4.4]nonane-8-carboxylic acid.

Molecular Properties

• Compound Name: (5S,8S)-3-(3-chlorophenyl)-7-[2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-2-oxo-1-oxa-3,7-diazaspiro[4.4]nonane-8-carboxylic acid
• PubChem CID: 68672329
• Molecular Formula: C25H32ClN3O7
• Molecular Weight: 522.00 g/mol
• Exact Mass: 521.19
• IUPAC Name: (5S,8S)-3-(3-chlorophenyl)-7-[2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-2-oxo-1-oxa-3,7-diazaspiro[4.4]nonane-8-carboxylic acid
• SMILES: CC(C)(C)C(NC(=O)OC1CCCC1)C(=O)N1C[C@@]2(C[C@H]1C(=O)O)CN(c1cccc(Cl)c1)C(=O)O2
• InChI: InChI=1S/C25H32ClN3O7/c1-24(2,3)19(27-22(33)35-17-9-4-5-10-17)20(30)29-14-25(12-18(29)21(31)32)13-28(23(34)36-25)16-8-6-7-15(26)11-16/h6-8,11,17-19H,4-5,9-10,12-14H2,1-3H3,(H,27,33)(H,31,32)/t18-,19?,25+/m0/s1
• InChIKey: CLNJYOFHXKJFTN-DDPOZMNISA-N
• XLogP: 3.80
• TPSA: 125.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.00
LogP ≤ 5	3.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (5S,8S)-3-(3-chlorophenyl)-7-[2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-2-oxo-1-oxa-3,7-diazaspiro[4.4]nonane-8-carboxylic acid (CID 68672329) is (5S,8S)-3-(3-chlorophenyl)-7-[2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-2-oxo-1-oxa-3,7-diazaspiro[4.4]nonane-8-carboxylic acid.

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

The canonical SMILES for (5S,8S)-3-(3-chlorophenyl)-7-[2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-2-oxo-1-oxa-3,7-diazaspiro[4.4]nonane-8-carboxylic acid is CC(C)(C)C(NC(=O)OC1CCCC1)C(=O)N1C[C@@]2(C[C@H]1C(=O)O)CN(c1cccc(Cl)c1)C(=O)O2.

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

The InChIKey is CLNJYOFHXKJFTN-DDPOZMNISA-N. The full InChI is InChI=1S/C25H32ClN3O7/c1-24(2,3)19(27-22(33)35-17-9-4-5-10-17)20(30)29-14-25(12-18(29)21(31)32)13-28(23(34)36-25)16-8-6-7-15(26)11-16/h6-8,11,17-19H,4-5,9-10,12-14H2,1-3H3,(H,27,33)(H,31,32)/t18-,19?,25+/m0/s1.

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

(5S,8S)-3-(3-chlorophenyl)-7-[2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-2-oxo-1-oxa-3,7-diazaspiro[4.4]nonane-8-carboxylic acid has a molecular weight of 522.00 g/mol, XLogP of 3.80, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5S,8S)-3-(3-chlorophenyl)-7-[2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-2-oxo-1-oxa-3,7-diazaspiro[4.4]nonane-8-carboxylic acid is sourced from PubChem (CID 68672329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).