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

C20H25ClN4O6 — CID 171640218

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

ethyl N-[4-chloro-2-[[(2S)-4-(methylamino)-1-[(3S,5R)-5-methyl-2-oxopyrrolidin-3-yl]-3,4-dioxobutan-2-yl]carbamoyl]phenyl]carbamate (PubChem CID 171640218) has the molecular formula C20H25ClN4O6 and a molecular weight of 452.90 g/mol. Its IUPAC name is ethyl N-[4-chloro-2-[[(2S)-4-(methylamino)-1-[(3S,5R)-5-methyl-2-oxopyrrolidin-3-yl]-3,4-dioxobutan-2-yl]carbamoyl]phenyl]carbamate.

Molecular Properties

• Compound Name: ethyl N-[4-chloro-2-[[(2S)-4-(methylamino)-1-[(3S,5R)-5-methyl-2-oxopyrrolidin-3-yl]-3,4-dioxobutan-2-yl]carbamoyl]phenyl]carbamate
• PubChem CID: 171640218
• Molecular Formula: C20H25ClN4O6
• Molecular Weight: 452.90 g/mol
• Exact Mass: 452.15
• IUPAC Name: ethyl N-[4-chloro-2-[[(2S)-4-(methylamino)-1-[(3S,5R)-5-methyl-2-oxopyrrolidin-3-yl]-3,4-dioxobutan-2-yl]carbamoyl]phenyl]carbamate
• SMILES: CCOC(=O)Nc1ccc(Cl)cc1C(=O)N[C@@H](C[C@@H]1C[C@@H](C)NC1=O)C(=O)C(=O)NC
• InChI: InChI=1S/C20H25ClN4O6/c1-4-31-20(30)25-14-6-5-12(21)9-13(14)18(28)24-15(16(26)19(29)22-3)8-11-7-10(2)23-17(11)27/h5-6,9-11,15H,4,7-8H2,1-3H3,(H,22,29)(H,23,27)(H,24,28)(H,25,30)/t10-,11+,15+/m1/s1
• InChIKey: KDSLVZSNCVGVLF-ZETOZRRWSA-N
• XLogP: 1.24
• TPSA: 142.70 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	452.90
LogP ≤ 5	1.24
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 ethyl N-[4-chloro-2-[[(2S)-4-(methylamino)-1-[(3S,5R)-5-methyl-2-oxopyrrolidin-3-yl]-3,4-dioxobutan-2-yl]carbamoyl]phenyl]carbamate?

The IUPAC name of ethyl N-[4-chloro-2-[[(2S)-4-(methylamino)-1-[(3S,5R)-5-methyl-2-oxopyrrolidin-3-yl]-3,4-dioxobutan-2-yl]carbamoyl]phenyl]carbamate (CID 171640218) is ethyl N-[4-chloro-2-[[(2S)-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 ethyl N-[4-chloro-2-[[(2S)-4-(methylamino)-1-[(3S,5R)-5-methyl-2-oxopyrrolidin-3-yl]-3,4-dioxobutan-2-yl]carbamoyl]phenyl]carbamate?

The canonical SMILES for ethyl N-[4-chloro-2-[[(2S)-4-(methylamino)-1-[(3S,5R)-5-methyl-2-oxopyrrolidin-3-yl]-3,4-dioxobutan-2-yl]carbamoyl]phenyl]carbamate is CCOC(=O)Nc1ccc(Cl)cc1C(=O)N[C@@H](C[C@@H]1C[C@@H](C)NC1=O)C(=O)C(=O)NC.

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

The InChIKey is KDSLVZSNCVGVLF-ZETOZRRWSA-N. The full InChI is InChI=1S/C20H25ClN4O6/c1-4-31-20(30)25-14-6-5-12(21)9-13(14)18(28)24-15(16(26)19(29)22-3)8-11-7-10(2)23-17(11)27/h5-6,9-11,15H,4,7-8H2,1-3H3,(H,22,29)(H,23,27)(H,24,28)(H,25,30)/t10-,11+,15+/m1/s1.

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

ethyl N-[4-chloro-2-[[(2S)-4-(methylamino)-1-[(3S,5R)-5-methyl-2-oxopyrrolidin-3-yl]-3,4-dioxobutan-2-yl]carbamoyl]phenyl]carbamate has a molecular weight of 452.90 g/mol, XLogP of 1.24, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl N-[4-chloro-2-[[(2S)-4-(methylamino)-1-[(3S,5R)-5-methyl-2-oxopyrrolidin-3-yl]-3,4-dioxobutan-2-yl]carbamoyl]phenyl]carbamate is sourced from PubChem (CID 171640218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).