cyclopropyl N-[5-chloro-4-fluoro-2-[[4-(methylamino)-1-[(3S,5R)-5-methyl-2-oxopyrrolidin-3-yl]-3,4-dioxobutan-2-yl]carbamoyl]phenyl]carbamate

C21H24ClFN4O6 — CID 174715445

About cyclopropyl N-[5-chloro-4-fluoro-2-[[4-(methylamino)-1-[(3S,5R)-5-methyl-2-oxopyrrolidin-3-yl]-3,4-dioxobutan-2-yl]carbamoyl]phenyl]carbamate

cyclopropyl N-[5-chloro-4-fluoro-2-[[4-(methylamino)-1-[(3S,5R)-5-methyl-2-oxopyrrolidin-3-yl]-3,4-dioxobutan-2-yl]carbamoyl]phenyl]carbamate (PubChem CID 174715445) has the molecular formula C21H24ClFN4O6 and a molecular weight of 482.90 g/mol. Its IUPAC name is cyclopropyl N-[5-chloro-4-fluoro-2-[[4-(methylamino)-1-[(3S,5R)-5-methyl-2-oxopyrrolidin-3-yl]-3,4-dioxobutan-2-yl]carbamoyl]phenyl]carbamate.

Molecular Properties

• Compound Name: cyclopropyl N-[5-chloro-4-fluoro-2-[[4-(methylamino)-1-[(3S,5R)-5-methyl-2-oxopyrrolidin-3-yl]-3,4-dioxobutan-2-yl]carbamoyl]phenyl]carbamate
• PubChem CID: 174715445
• Molecular Formula: C21H24ClFN4O6
• Molecular Weight: 482.90 g/mol
• Exact Mass: 482.14
• IUPAC Name: cyclopropyl N-[5-chloro-4-fluoro-2-[[4-(methylamino)-1-[(3S,5R)-5-methyl-2-oxopyrrolidin-3-yl]-3,4-dioxobutan-2-yl]carbamoyl]phenyl]carbamate
• SMILES: CNC(=O)C(=O)C(C[C@@H]1C[C@@H](C)NC1=O)NC(=O)c1cc(F)c(Cl)cc1NC(=O)OC1CC1
• InChI: InChI=1S/C21H24ClFN4O6/c1-9-5-10(18(29)25-9)6-16(17(28)20(31)24-2)26-19(30)12-7-14(23)13(22)8-15(12)27-21(32)33-11-3-4-11/h7-11,16H,3-6H2,1-2H3,(H,24,31)(H,25,29)(H,26,30)(H,27,32)/t9-,10+,16?/m1/s1
• InChIKey: RRXFEQQRJILFNH-KXTRXUQASA-N
• XLogP: 1.52
• TPSA: 142.70 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	482.90
LogP ≤ 5	1.52
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of cyclopropyl N-[5-chloro-4-fluoro-2-[[4-(methylamino)-1-[(3S,5R)-5-methyl-2-oxopyrrolidin-3-yl]-3,4-dioxobutan-2-yl]carbamoyl]phenyl]carbamate?

The IUPAC name of cyclopropyl N-[5-chloro-4-fluoro-2-[[4-(methylamino)-1-[(3S,5R)-5-methyl-2-oxopyrrolidin-3-yl]-3,4-dioxobutan-2-yl]carbamoyl]phenyl]carbamate (CID 174715445) is cyclopropyl N-[5-chloro-4-fluoro-2-[[4-(methylamino)-1-[(3S,5R)-5-methyl-2-oxopyrrolidin-3-yl]-3,4-dioxobutan-2-yl]carbamoyl]phenyl]carbamate.

What is the SMILES notation for cyclopropyl N-[5-chloro-4-fluoro-2-[[4-(methylamino)-1-[(3S,5R)-5-methyl-2-oxopyrrolidin-3-yl]-3,4-dioxobutan-2-yl]carbamoyl]phenyl]carbamate?

The canonical SMILES for cyclopropyl N-[5-chloro-4-fluoro-2-[[4-(methylamino)-1-[(3S,5R)-5-methyl-2-oxopyrrolidin-3-yl]-3,4-dioxobutan-2-yl]carbamoyl]phenyl]carbamate is CNC(=O)C(=O)C(C[C@@H]1C[C@@H](C)NC1=O)NC(=O)c1cc(F)c(Cl)cc1NC(=O)OC1CC1.

What is the InChIKey of cyclopropyl N-[5-chloro-4-fluoro-2-[[4-(methylamino)-1-[(3S,5R)-5-methyl-2-oxopyrrolidin-3-yl]-3,4-dioxobutan-2-yl]carbamoyl]phenyl]carbamate?

The InChIKey is RRXFEQQRJILFNH-KXTRXUQASA-N. The full InChI is InChI=1S/C21H24ClFN4O6/c1-9-5-10(18(29)25-9)6-16(17(28)20(31)24-2)26-19(30)12-7-14(23)13(22)8-15(12)27-21(32)33-11-3-4-11/h7-11,16H,3-6H2,1-2H3,(H,24,31)(H,25,29)(H,26,30)(H,27,32)/t9-,10+,16?/m1/s1.

What are the key properties of cyclopropyl N-[5-chloro-4-fluoro-2-[[4-(methylamino)-1-[(3S,5R)-5-methyl-2-oxopyrrolidin-3-yl]-3,4-dioxobutan-2-yl]carbamoyl]phenyl]carbamate?

cyclopropyl N-[5-chloro-4-fluoro-2-[[4-(methylamino)-1-[(3S,5R)-5-methyl-2-oxopyrrolidin-3-yl]-3,4-dioxobutan-2-yl]carbamoyl]phenyl]carbamate has a molecular weight of 482.90 g/mol, XLogP of 1.52, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for cyclopropyl N-[5-chloro-4-fluoro-2-[[4-(methylamino)-1-[(3S,5R)-5-methyl-2-oxopyrrolidin-3-yl]-3,4-dioxobutan-2-yl]carbamoyl]phenyl]carbamate is sourced from PubChem (CID 174715445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).