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

C19H24N4O6 — CID 171640153

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

methyl N-[2-[[(2S)-4-(methylamino)-1-[(3S,5R)-5-methyl-2-oxopyrrolidin-3-yl]-3,4-dioxobutan-2-yl]carbamoyl]phenyl]carbamate (PubChem CID 171640153) has the molecular formula C19H24N4O6 and a molecular weight of 404.42 g/mol. Its IUPAC name is methyl N-[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: methyl N-[2-[[(2S)-4-(methylamino)-1-[(3S,5R)-5-methyl-2-oxopyrrolidin-3-yl]-3,4-dioxobutan-2-yl]carbamoyl]phenyl]carbamate
• PubChem CID: 171640153
• Molecular Formula: C19H24N4O6
• Molecular Weight: 404.42 g/mol
• Exact Mass: 404.17
• IUPAC Name: methyl N-[2-[[(2S)-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@H](C[C@@H]1C[C@@H](C)NC1=O)NC(=O)c1ccccc1NC(=O)OC
• InChI: InChI=1S/C19H24N4O6/c1-10-8-11(16(25)21-10)9-14(15(24)18(27)20-2)22-17(26)12-6-4-5-7-13(12)23-19(28)29-3/h4-7,10-11,14H,8-9H2,1-3H3,(H,20,27)(H,21,25)(H,22,26)(H,23,28)/t10-,11+,14+/m1/s1
• InChIKey: VKUCKZHYQJJQMC-SUNKGSAMSA-N
• XLogP: 0.19
• TPSA: 142.70 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	404.42
LogP ≤ 5	0.19
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 methyl N-[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 methyl N-[2-[[(2S)-4-(methylamino)-1-[(3S,5R)-5-methyl-2-oxopyrrolidin-3-yl]-3,4-dioxobutan-2-yl]carbamoyl]phenyl]carbamate (CID 171640153) is methyl N-[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 methyl N-[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 methyl N-[2-[[(2S)-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@H](C[C@@H]1C[C@@H](C)NC1=O)NC(=O)c1ccccc1NC(=O)OC.

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

The InChIKey is VKUCKZHYQJJQMC-SUNKGSAMSA-N. The full InChI is InChI=1S/C19H24N4O6/c1-10-8-11(16(25)21-10)9-14(15(24)18(27)20-2)22-17(26)12-6-4-5-7-13(12)23-19(28)29-3/h4-7,10-11,14H,8-9H2,1-3H3,(H,20,27)(H,21,25)(H,22,26)(H,23,28)/t10-,11+,14+/m1/s1.

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

methyl N-[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 404.42 g/mol, XLogP of 0.19, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[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 171640153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).