(2S)-N-[1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-2-[[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]-4,4-dimethylpentanamide

C23H28Cl2N4O3 — CID 164532035

About (2S)-N-[1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-2-[[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]-4,4-dimethylpentanamide

(2S)-N-[1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-2-[[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]-4,4-dimethylpentanamide (PubChem CID 164532035) has the molecular formula C23H28Cl2N4O3 and a molecular weight of 479.41 g/mol. Its IUPAC name is (2S)-N-[1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-2-[[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]-4,4-dimethylpentanamide.

Molecular Properties

• Compound Name: (2S)-N-[1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-2-[[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]-4,4-dimethylpentanamide
• PubChem CID: 164532035
• Molecular Formula: C23H28Cl2N4O3
• Molecular Weight: 479.41 g/mol
• Exact Mass: 478.15
• IUPAC Name: (2S)-N-[1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-2-[[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]-4,4-dimethylpentanamide
• SMILES: CC(C)(C)C[C@H](NC(=O)/C=C/c1ccc(Cl)cc1Cl)C(=O)NC(C#N)C[C@@H]1CCNC1=O
• InChI: InChI=1S/C23H28Cl2N4O3/c1-23(2,3)12-19(22(32)28-17(13-26)10-15-8-9-27-21(15)31)29-20(30)7-5-14-4-6-16(24)11-18(14)25/h4-7,11,15,17,19H,8-10,12H2,1-3H3,(H,27,31)(H,28,32)(H,29,30)/b7-5+/t15-,17?,19-/m0/s1
• InChIKey: DJLAMCWZFGZQAQ-DUACVNQDSA-N
• XLogP: 3.46
• TPSA: 111.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	479.41
LogP ≤ 5	3.46
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-2-[[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]-4,4-dimethylpentanamide?

The IUPAC name of (2S)-N-[1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-2-[[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]-4,4-dimethylpentanamide (CID 164532035) is (2S)-N-[1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-2-[[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]-4,4-dimethylpentanamide.

What is the SMILES notation for (2S)-N-[1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-2-[[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]-4,4-dimethylpentanamide?

The canonical SMILES for (2S)-N-[1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-2-[[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]-4,4-dimethylpentanamide is CC(C)(C)C[C@H](NC(=O)/C=C/c1ccc(Cl)cc1Cl)C(=O)NC(C#N)C[C@@H]1CCNC1=O.

What is the InChIKey of (2S)-N-[1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-2-[[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]-4,4-dimethylpentanamide?

The InChIKey is DJLAMCWZFGZQAQ-DUACVNQDSA-N. The full InChI is InChI=1S/C23H28Cl2N4O3/c1-23(2,3)12-19(22(32)28-17(13-26)10-15-8-9-27-21(15)31)29-20(30)7-5-14-4-6-16(24)11-18(14)25/h4-7,11,15,17,19H,8-10,12H2,1-3H3,(H,27,31)(H,28,32)(H,29,30)/b7-5+/t15-,17?,19-/m0/s1.

What are the key properties of (2S)-N-[1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-2-[[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]-4,4-dimethylpentanamide?

(2S)-N-[1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-2-[[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]-4,4-dimethylpentanamide has a molecular weight of 479.41 g/mol, XLogP of 3.46, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-2-[[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]-4,4-dimethylpentanamide is sourced from PubChem (CID 164532035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).