N-[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-1-[(E)-3-(4-chloro-2-fluorophenyl)prop-2-enoyl]-4-phenylpyrrolidine-2-carboxamide

C₂₇H₂₈ClFN₄O₄ — CID 162466387

About N-[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-1-[(E)-3-(4-chloro-2-fluorophenyl)prop-2-enoyl]-4-phenylpyrrolidine-2-carboxamide

N-[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-1-[(E)-3-(4-chloro-2-fluorophenyl)prop-2-enoyl]-4-phenylpyrrolidine-2-carboxamide (PubChem CID 162466387) has the molecular formula C₂₇H₂₈ClFN₄O₄ and a molecular weight of 527.00 g/mol. Its IUPAC name is N-[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-1-[(E)-3-(4-chloro-2-fluorophenyl)prop-2-enoyl]-4-phenylpyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-1-[(E)-3-(4-chloro-2-fluorophenyl)prop-2-enoyl]-4-phenylpyrrolidine-2-carboxamide
• PubChem CID: 162466387
• Molecular Formula: C₂₇H₂₈ClFN₄O₄
• Molecular Weight: 527.00 g/mol
• Exact Mass: 526.18
• IUPAC Name: N-[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-1-[(E)-3-(4-chloro-2-fluorophenyl)prop-2-enoyl]-4-phenylpyrrolidine-2-carboxamide
• SMILES: NC(=O)[C@H](C[C@@H]1CCNC1=O)NC(=O)C1CC(c2ccccc2)CN1C(=O)/C=C/c1ccc(Cl)cc1F
• InChI: InChI=1S/C27H28ClFN4O4/c28-20-8-6-17(21(29)14-20)7-9-24(34)33-15-19(16-4-2-1-3-5-16)13-23(33)27(37)32-22(25(30)35)12-18-10-11-31-26(18)36/h1-9,14,18-19,22-23H,10-13,15H2,(H2,30,35)(H,31,36)(H,32,37)/b9-7+/t18-,19?,22-,23?/m0/s1
• InChIKey: RZGXWRVXAYKKKD-LRCBIZSVSA-N
• XLogP: 2.37
• TPSA: 121.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.00
LogP ≤ 5	2.37
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 N-[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-1-[(E)-3-(4-chloro-2-fluorophenyl)prop-2-enoyl]-4-phenylpyrrolidine-2-carboxamide?

The IUPAC name of N-[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-1-[(E)-3-(4-chloro-2-fluorophenyl)prop-2-enoyl]-4-phenylpyrrolidine-2-carboxamide (CID 162466387) is N-[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-1-[(E)-3-(4-chloro-2-fluorophenyl)prop-2-enoyl]-4-phenylpyrrolidine-2-carboxamide.

What is the SMILES notation for N-[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-1-[(E)-3-(4-chloro-2-fluorophenyl)prop-2-enoyl]-4-phenylpyrrolidine-2-carboxamide?

The canonical SMILES for N-[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-1-[(E)-3-(4-chloro-2-fluorophenyl)prop-2-enoyl]-4-phenylpyrrolidine-2-carboxamide is NC(=O)[C@H](C[C@@H]1CCNC1=O)NC(=O)C1CC(c2ccccc2)CN1C(=O)/C=C/c1ccc(Cl)cc1F.

What is the InChIKey of N-[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-1-[(E)-3-(4-chloro-2-fluorophenyl)prop-2-enoyl]-4-phenylpyrrolidine-2-carboxamide?

The InChIKey is RZGXWRVXAYKKKD-LRCBIZSVSA-N. The full InChI is InChI=1S/C27H28ClFN4O4/c28-20-8-6-17(21(29)14-20)7-9-24(34)33-15-19(16-4-2-1-3-5-16)13-23(33)27(37)32-22(25(30)35)12-18-10-11-31-26(18)36/h1-9,14,18-19,22-23H,10-13,15H2,(H2,30,35)(H,31,36)(H,32,37)/b9-7+/t18-,19?,22-,23?/m0/s1.

What are the key properties of N-[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-1-[(E)-3-(4-chloro-2-fluorophenyl)prop-2-enoyl]-4-phenylpyrrolidine-2-carboxamide?

N-[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-1-[(E)-3-(4-chloro-2-fluorophenyl)prop-2-enoyl]-4-phenylpyrrolidine-2-carboxamide has a molecular weight of 527.00 g/mol, XLogP of 2.37, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-1-[(E)-3-(4-chloro-2-fluorophenyl)prop-2-enoyl]-4-phenylpyrrolidine-2-carboxamide is sourced from PubChem (CID 162466387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 162466387 — identifiers, structure, computed properties (public domain)

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