2-chloro-N-[(2S)-1-[(2S)-2-formylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-4-(2-methylpropanoylamino)cyclohexa-1,5-diene-1-carboxamide

C22H32ClN3O4 — CID 88985084

About 2-chloro-N-[(2S)-1-[(2S)-2-formylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-4-(2-methylpropanoylamino)cyclohexa-1,5-diene-1-carboxamide

2-chloro-N-[(2S)-1-[(2S)-2-formylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-4-(2-methylpropanoylamino)cyclohexa-1,5-diene-1-carboxamide (PubChem CID 88985084) has the molecular formula C22H32ClN3O4 and a molecular weight of 437.97 g/mol. Its IUPAC name is 2-chloro-N-[(2S)-1-[(2S)-2-formylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-4-(2-methylpropanoylamino)cyclohexa-1,5-diene-1-carboxamide.

Molecular Properties

• Compound Name: 2-chloro-N-[(2S)-1-[(2S)-2-formylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-4-(2-methylpropanoylamino)cyclohexa-1,5-diene-1-carboxamide
• PubChem CID: 88985084
• Molecular Formula: C22H32ClN3O4
• Molecular Weight: 437.97 g/mol
• Exact Mass: 437.21
• IUPAC Name: 2-chloro-N-[(2S)-1-[(2S)-2-formylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-4-(2-methylpropanoylamino)cyclohexa-1,5-diene-1-carboxamide
• SMILES: CC(C)C(=O)NC1C=CC(C(=O)N[C@H](C(=O)N2CCC[C@H]2C=O)C(C)(C)C)=C(Cl)C1
• InChI: InChI=1S/C22H32ClN3O4/c1-13(2)19(28)24-14-8-9-16(17(23)11-14)20(29)25-18(22(3,4)5)21(30)26-10-6-7-15(26)12-27/h8-9,12-15,18H,6-7,10-11H2,1-5H3,(H,24,28)(H,25,29)/t14?,15-,18+/m0/s1
• InChIKey: ALAFTODITORHGD-JGNLYWJMSA-N
• XLogP: 2.30
• TPSA: 95.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	437.97
LogP ≤ 5	2.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(2S)-1-[(2S)-2-formylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-4-(2-methylpropanoylamino)cyclohexa-1,5-diene-1-carboxamide?

The IUPAC name of 2-chloro-N-[(2S)-1-[(2S)-2-formylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-4-(2-methylpropanoylamino)cyclohexa-1,5-diene-1-carboxamide (CID 88985084) is 2-chloro-N-[(2S)-1-[(2S)-2-formylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-4-(2-methylpropanoylamino)cyclohexa-1,5-diene-1-carboxamide.

What is the SMILES notation for 2-chloro-N-[(2S)-1-[(2S)-2-formylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-4-(2-methylpropanoylamino)cyclohexa-1,5-diene-1-carboxamide?

The canonical SMILES for 2-chloro-N-[(2S)-1-[(2S)-2-formylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-4-(2-methylpropanoylamino)cyclohexa-1,5-diene-1-carboxamide is CC(C)C(=O)NC1C=CC(C(=O)N[C@H](C(=O)N2CCC[C@H]2C=O)C(C)(C)C)=C(Cl)C1.

What is the InChIKey of 2-chloro-N-[(2S)-1-[(2S)-2-formylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-4-(2-methylpropanoylamino)cyclohexa-1,5-diene-1-carboxamide?

The InChIKey is ALAFTODITORHGD-JGNLYWJMSA-N. The full InChI is InChI=1S/C22H32ClN3O4/c1-13(2)19(28)24-14-8-9-16(17(23)11-14)20(29)25-18(22(3,4)5)21(30)26-10-6-7-15(26)12-27/h8-9,12-15,18H,6-7,10-11H2,1-5H3,(H,24,28)(H,25,29)/t14?,15-,18+/m0/s1.

What are the key properties of 2-chloro-N-[(2S)-1-[(2S)-2-formylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-4-(2-methylpropanoylamino)cyclohexa-1,5-diene-1-carboxamide?

2-chloro-N-[(2S)-1-[(2S)-2-formylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-4-(2-methylpropanoylamino)cyclohexa-1,5-diene-1-carboxamide has a molecular weight of 437.97 g/mol, XLogP of 2.30, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N-[(2S)-1-[(2S)-2-formylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-4-(2-methylpropanoylamino)cyclohexa-1,5-diene-1-carboxamide is sourced from PubChem (CID 88985084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).