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

C23H26ClF3N4O6 — CID 171640225

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

1,1,1-trifluoropropan-2-yl N-[4-chloro-2-[[(2S)-4-(cyclopropylamino)-1-[(3S,5R)-5-methyl-2-oxopyrrolidin-3-yl]-3,4-dioxobutan-2-yl]carbamoyl]phenyl]carbamate (PubChem CID 171640225) has the molecular formula C23H26ClF3N4O6 and a molecular weight of 546.93 g/mol. Its IUPAC name is 1,1,1-trifluoropropan-2-yl N-[4-chloro-2-[[(2S)-4-(cyclopropylamino)-1-[(3S,5R)-5-methyl-2-oxopyrrolidin-3-yl]-3,4-dioxobutan-2-yl]carbamoyl]phenyl]carbamate.

Molecular Properties

• Compound Name: 1,1,1-trifluoropropan-2-yl N-[4-chloro-2-[[(2S)-4-(cyclopropylamino)-1-[(3S,5R)-5-methyl-2-oxopyrrolidin-3-yl]-3,4-dioxobutan-2-yl]carbamoyl]phenyl]carbamate
• PubChem CID: 171640225
• Molecular Formula: C23H26ClF3N4O6
• Molecular Weight: 546.93 g/mol
• Exact Mass: 546.15
• IUPAC Name: 1,1,1-trifluoropropan-2-yl N-[4-chloro-2-[[(2S)-4-(cyclopropylamino)-1-[(3S,5R)-5-methyl-2-oxopyrrolidin-3-yl]-3,4-dioxobutan-2-yl]carbamoyl]phenyl]carbamate
• SMILES: CC(OC(=O)Nc1ccc(Cl)cc1C(=O)N[C@@H](C[C@@H]1C[C@@H](C)NC1=O)C(=O)C(=O)NC1CC1)C(F)(F)F
• InChI: InChI=1S/C23H26ClF3N4O6/c1-10-7-12(19(33)28-10)8-17(18(32)21(35)29-14-4-5-14)30-20(34)15-9-13(24)3-6-16(15)31-22(36)37-11(2)23(25,26)27/h3,6,9-12,14,17H,4-5,7-8H2,1-2H3,(H,28,33)(H,29,35)(H,30,34)(H,31,36)/t10-,11?,12+,17+/m1/s1
• InChIKey: QWSAKHWZPHFVBS-MOKAEFCHSA-N
• XLogP: 2.70
• TPSA: 142.70 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.93
LogP ≤ 5	2.70
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 1,1,1-trifluoropropan-2-yl N-[4-chloro-2-[[(2S)-4-(cyclopropylamino)-1-[(3S,5R)-5-methyl-2-oxopyrrolidin-3-yl]-3,4-dioxobutan-2-yl]carbamoyl]phenyl]carbamate?

The IUPAC name of 1,1,1-trifluoropropan-2-yl N-[4-chloro-2-[[(2S)-4-(cyclopropylamino)-1-[(3S,5R)-5-methyl-2-oxopyrrolidin-3-yl]-3,4-dioxobutan-2-yl]carbamoyl]phenyl]carbamate (CID 171640225) is 1,1,1-trifluoropropan-2-yl N-[4-chloro-2-[[(2S)-4-(cyclopropylamino)-1-[(3S,5R)-5-methyl-2-oxopyrrolidin-3-yl]-3,4-dioxobutan-2-yl]carbamoyl]phenyl]carbamate.

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

The canonical SMILES for 1,1,1-trifluoropropan-2-yl N-[4-chloro-2-[[(2S)-4-(cyclopropylamino)-1-[(3S,5R)-5-methyl-2-oxopyrrolidin-3-yl]-3,4-dioxobutan-2-yl]carbamoyl]phenyl]carbamate is CC(OC(=O)Nc1ccc(Cl)cc1C(=O)N[C@@H](C[C@@H]1C[C@@H](C)NC1=O)C(=O)C(=O)NC1CC1)C(F)(F)F.

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

The InChIKey is QWSAKHWZPHFVBS-MOKAEFCHSA-N. The full InChI is InChI=1S/C23H26ClF3N4O6/c1-10-7-12(19(33)28-10)8-17(18(32)21(35)29-14-4-5-14)30-20(34)15-9-13(24)3-6-16(15)31-22(36)37-11(2)23(25,26)27/h3,6,9-12,14,17H,4-5,7-8H2,1-2H3,(H,28,33)(H,29,35)(H,30,34)(H,31,36)/t10-,11?,12+,17+/m1/s1.

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

1,1,1-trifluoropropan-2-yl N-[4-chloro-2-[[(2S)-4-(cyclopropylamino)-1-[(3S,5R)-5-methyl-2-oxopyrrolidin-3-yl]-3,4-dioxobutan-2-yl]carbamoyl]phenyl]carbamate has a molecular weight of 546.93 g/mol, XLogP of 2.70, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1,1,1-trifluoropropan-2-yl N-[4-chloro-2-[[(2S)-4-(cyclopropylamino)-1-[(3S,5R)-5-methyl-2-oxopyrrolidin-3-yl]-3,4-dioxobutan-2-yl]carbamoyl]phenyl]carbamate is sourced from PubChem (CID 171640225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).