cyclobutyl N-[4-chloro-2-[[4-(cyclopropylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]carbamoyl]phenyl]carbamate

C23H27ClN4O6 — CID 174715502

About cyclobutyl N-[4-chloro-2-[[4-(cyclopropylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]carbamoyl]phenyl]carbamate

cyclobutyl N-[4-chloro-2-[[4-(cyclopropylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]carbamoyl]phenyl]carbamate (PubChem CID 174715502) has the molecular formula C23H27ClN4O6 and a molecular weight of 490.94 g/mol. Its IUPAC name is cyclobutyl N-[4-chloro-2-[[4-(cyclopropylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]carbamoyl]phenyl]carbamate.

Molecular Properties

• Compound Name: cyclobutyl N-[4-chloro-2-[[4-(cyclopropylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]carbamoyl]phenyl]carbamate
• PubChem CID: 174715502
• Molecular Formula: C23H27ClN4O6
• Molecular Weight: 490.94 g/mol
• Exact Mass: 490.16
• IUPAC Name: cyclobutyl N-[4-chloro-2-[[4-(cyclopropylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]carbamoyl]phenyl]carbamate
• SMILES: O=C(Nc1ccc(Cl)cc1C(=O)NC(C[C@@H]1CCNC1=O)C(=O)C(=O)NC1CC1)OC1CCC1
• InChI: InChI=1S/C23H27ClN4O6/c24-13-4-7-17(28-23(33)34-15-2-1-3-15)16(11-13)21(31)27-18(10-12-8-9-25-20(12)30)19(29)22(32)26-14-5-6-14/h4,7,11-12,14-15,18H,1-3,5-6,8-10H2,(H,25,30)(H,26,32)(H,27,31)(H,28,33)/t12-,18?/m0/s1
• InChIKey: SBKZFUDTBJOACR-RSXQAXDFSA-N
• XLogP: 1.91
• TPSA: 142.70 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	490.94
LogP ≤ 5	1.91
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 cyclobutyl N-[4-chloro-2-[[4-(cyclopropylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]carbamoyl]phenyl]carbamate?

The IUPAC name of cyclobutyl N-[4-chloro-2-[[4-(cyclopropylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]carbamoyl]phenyl]carbamate (CID 174715502) is cyclobutyl N-[4-chloro-2-[[4-(cyclopropylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]carbamoyl]phenyl]carbamate.

What is the SMILES notation for cyclobutyl N-[4-chloro-2-[[4-(cyclopropylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]carbamoyl]phenyl]carbamate?

The canonical SMILES for cyclobutyl N-[4-chloro-2-[[4-(cyclopropylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]carbamoyl]phenyl]carbamate is O=C(Nc1ccc(Cl)cc1C(=O)NC(C[C@@H]1CCNC1=O)C(=O)C(=O)NC1CC1)OC1CCC1.

What is the InChIKey of cyclobutyl N-[4-chloro-2-[[4-(cyclopropylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]carbamoyl]phenyl]carbamate?

The InChIKey is SBKZFUDTBJOACR-RSXQAXDFSA-N. The full InChI is InChI=1S/C23H27ClN4O6/c24-13-4-7-17(28-23(33)34-15-2-1-3-15)16(11-13)21(31)27-18(10-12-8-9-25-20(12)30)19(29)22(32)26-14-5-6-14/h4,7,11-12,14-15,18H,1-3,5-6,8-10H2,(H,25,30)(H,26,32)(H,27,31)(H,28,33)/t12-,18?/m0/s1.

What are the key properties of cyclobutyl N-[4-chloro-2-[[4-(cyclopropylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]carbamoyl]phenyl]carbamate?

cyclobutyl N-[4-chloro-2-[[4-(cyclopropylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]carbamoyl]phenyl]carbamate has a molecular weight of 490.94 g/mol, XLogP of 1.91, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for cyclobutyl N-[4-chloro-2-[[4-(cyclopropylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]carbamoyl]phenyl]carbamate is sourced from PubChem (CID 174715502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).