N-[4-chloro-2-[[(2S)-4-(cyclopropylamino)-1-[(3S,5R)-5-methyl-2-oxopyrrolidin-3-yl]-3,4-dioxobutan-2-yl]carbamoyl]phenyl]-3-fluorobicyclo[1.1.1]pentane-1-carboxamide

C25H28ClFN4O5 — CID 171640241

About N-[4-chloro-2-[[(2S)-4-(cyclopropylamino)-1-[(3S,5R)-5-methyl-2-oxopyrrolidin-3-yl]-3,4-dioxobutan-2-yl]carbamoyl]phenyl]-3-fluorobicyclo[1.1.1]pentane-1-carboxamide

N-[4-chloro-2-[[(2S)-4-(cyclopropylamino)-1-[(3S,5R)-5-methyl-2-oxopyrrolidin-3-yl]-3,4-dioxobutan-2-yl]carbamoyl]phenyl]-3-fluorobicyclo[1.1.1]pentane-1-carboxamide (PubChem CID 171640241) has the molecular formula C25H28ClFN4O5 and a molecular weight of 518.97 g/mol. Its IUPAC name is N-[4-chloro-2-[[(2S)-4-(cyclopropylamino)-1-[(3S,5R)-5-methyl-2-oxopyrrolidin-3-yl]-3,4-dioxobutan-2-yl]carbamoyl]phenyl]-3-fluorobicyclo[1.1.1]pentane-1-carboxamide.

Molecular Properties

• Compound Name: N-[4-chloro-2-[[(2S)-4-(cyclopropylamino)-1-[(3S,5R)-5-methyl-2-oxopyrrolidin-3-yl]-3,4-dioxobutan-2-yl]carbamoyl]phenyl]-3-fluorobicyclo[1.1.1]pentane-1-carboxamide
• PubChem CID: 171640241
• Molecular Formula: C25H28ClFN4O5
• Molecular Weight: 518.97 g/mol
• Exact Mass: 518.17
• IUPAC Name: N-[4-chloro-2-[[(2S)-4-(cyclopropylamino)-1-[(3S,5R)-5-methyl-2-oxopyrrolidin-3-yl]-3,4-dioxobutan-2-yl]carbamoyl]phenyl]-3-fluorobicyclo[1.1.1]pentane-1-carboxamide
• SMILES: C[C@@H]1C[C@@H](C[C@H](NC(=O)c2cc(Cl)ccc2NC(=O)C23CC(F)(C2)C3)C(=O)C(=O)NC2CC2)C(=O)N1
• InChI: InChI=1S/C25H28ClFN4O5/c1-12-6-13(20(33)28-12)7-18(19(32)22(35)29-15-3-4-15)30-21(34)16-8-14(26)2-5-17(16)31-23(36)24-9-25(27,10-24)11-24/h2,5,8,12-13,15,18H,3-4,6-7,9-11H2,1H3,(H,28,33)(H,29,35)(H,30,34)(H,31,36)/t12-,13+,18+,24?,25?/m1/s1
• InChIKey: LVSIZEFQPDVQLD-KSPGAQEJSA-N
• XLogP: 2.03
• TPSA: 133.47 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.97
LogP ≤ 5	2.03
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-2-[[(2S)-4-(cyclopropylamino)-1-[(3S,5R)-5-methyl-2-oxopyrrolidin-3-yl]-3,4-dioxobutan-2-yl]carbamoyl]phenyl]-3-fluorobicyclo[1.1.1]pentane-1-carboxamide?

The IUPAC name of N-[4-chloro-2-[[(2S)-4-(cyclopropylamino)-1-[(3S,5R)-5-methyl-2-oxopyrrolidin-3-yl]-3,4-dioxobutan-2-yl]carbamoyl]phenyl]-3-fluorobicyclo[1.1.1]pentane-1-carboxamide (CID 171640241) is N-[4-chloro-2-[[(2S)-4-(cyclopropylamino)-1-[(3S,5R)-5-methyl-2-oxopyrrolidin-3-yl]-3,4-dioxobutan-2-yl]carbamoyl]phenyl]-3-fluorobicyclo[1.1.1]pentane-1-carboxamide.

What is the SMILES notation for N-[4-chloro-2-[[(2S)-4-(cyclopropylamino)-1-[(3S,5R)-5-methyl-2-oxopyrrolidin-3-yl]-3,4-dioxobutan-2-yl]carbamoyl]phenyl]-3-fluorobicyclo[1.1.1]pentane-1-carboxamide?

The canonical SMILES for N-[4-chloro-2-[[(2S)-4-(cyclopropylamino)-1-[(3S,5R)-5-methyl-2-oxopyrrolidin-3-yl]-3,4-dioxobutan-2-yl]carbamoyl]phenyl]-3-fluorobicyclo[1.1.1]pentane-1-carboxamide is C[C@@H]1C[C@@H](C[C@H](NC(=O)c2cc(Cl)ccc2NC(=O)C23CC(F)(C2)C3)C(=O)C(=O)NC2CC2)C(=O)N1.

What is the InChIKey of N-[4-chloro-2-[[(2S)-4-(cyclopropylamino)-1-[(3S,5R)-5-methyl-2-oxopyrrolidin-3-yl]-3,4-dioxobutan-2-yl]carbamoyl]phenyl]-3-fluorobicyclo[1.1.1]pentane-1-carboxamide?

The InChIKey is LVSIZEFQPDVQLD-KSPGAQEJSA-N. The full InChI is InChI=1S/C25H28ClFN4O5/c1-12-6-13(20(33)28-12)7-18(19(32)22(35)29-15-3-4-15)30-21(34)16-8-14(26)2-5-17(16)31-23(36)24-9-25(27,10-24)11-24/h2,5,8,12-13,15,18H,3-4,6-7,9-11H2,1H3,(H,28,33)(H,29,35)(H,30,34)(H,31,36)/t12-,13+,18+,24?,25?/m1/s1.

What are the key properties of N-[4-chloro-2-[[(2S)-4-(cyclopropylamino)-1-[(3S,5R)-5-methyl-2-oxopyrrolidin-3-yl]-3,4-dioxobutan-2-yl]carbamoyl]phenyl]-3-fluorobicyclo[1.1.1]pentane-1-carboxamide?

N-[4-chloro-2-[[(2S)-4-(cyclopropylamino)-1-[(3S,5R)-5-methyl-2-oxopyrrolidin-3-yl]-3,4-dioxobutan-2-yl]carbamoyl]phenyl]-3-fluorobicyclo[1.1.1]pentane-1-carboxamide has a molecular weight of 518.97 g/mol, XLogP of 2.03, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-chloro-2-[[(2S)-4-(cyclopropylamino)-1-[(3S,5R)-5-methyl-2-oxopyrrolidin-3-yl]-3,4-dioxobutan-2-yl]carbamoyl]phenyl]-3-fluorobicyclo[1.1.1]pentane-1-carboxamide is sourced from PubChem (CID 171640241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).