2-[(4-chlorophenyl)carbamoylamino]-N-[4-(3-oxomorpholin-4-yl)phenyl]-3-(3-tritylimidazol-4-yl)propanamide

C42H37ClN6O4 — CID 174777568

About 2-[(4-chlorophenyl)carbamoylamino]-N-[4-(3-oxomorpholin-4-yl)phenyl]-3-(3-tritylimidazol-4-yl)propanamide

2-[(4-chlorophenyl)carbamoylamino]-N-[4-(3-oxomorpholin-4-yl)phenyl]-3-(3-tritylimidazol-4-yl)propanamide (PubChem CID 174777568) has the molecular formula C42H37ClN6O4 and a molecular weight of 725.25 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)carbamoylamino]-N-[4-(3-oxomorpholin-4-yl)phenyl]-3-(3-tritylimidazol-4-yl)propanamide.

Molecular Properties

• Compound Name: 2-[(4-chlorophenyl)carbamoylamino]-N-[4-(3-oxomorpholin-4-yl)phenyl]-3-(3-tritylimidazol-4-yl)propanamide
• PubChem CID: 174777568
• Molecular Formula: C42H37ClN6O4
• Molecular Weight: 725.25 g/mol
• Exact Mass: 724.26
• IUPAC Name: 2-[(4-chlorophenyl)carbamoylamino]-N-[4-(3-oxomorpholin-4-yl)phenyl]-3-(3-tritylimidazol-4-yl)propanamide
• SMILES: O=C(Nc1ccc(Cl)cc1)NC(Cc1cncn1C(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)Nc1ccc(N2CCOCC2=O)cc1
• InChI: InChI=1S/C42H37ClN6O4/c43-33-16-18-35(19-17-33)46-41(52)47-38(40(51)45-34-20-22-36(23-21-34)48-24-25-53-28-39(48)50)26-37-27-44-29-49(37)42(30-10-4-1-5-11-30,31-12-6-2-7-13-31)32-14-8-3-9-15-32/h1-23,27,29,38H,24-26,28H2,(H,45,51)(H2,46,47,52)
• InChIKey: KWJQOJKGAFXAPG-UHFFFAOYSA-N
• XLogP: 7.11
• TPSA: 117.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	725.25
LogP ≤ 5	7.11
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)carbamoylamino]-N-[4-(3-oxomorpholin-4-yl)phenyl]-3-(3-tritylimidazol-4-yl)propanamide?

The IUPAC name of 2-[(4-chlorophenyl)carbamoylamino]-N-[4-(3-oxomorpholin-4-yl)phenyl]-3-(3-tritylimidazol-4-yl)propanamide (CID 174777568) is 2-[(4-chlorophenyl)carbamoylamino]-N-[4-(3-oxomorpholin-4-yl)phenyl]-3-(3-tritylimidazol-4-yl)propanamide.

What is the SMILES notation for 2-[(4-chlorophenyl)carbamoylamino]-N-[4-(3-oxomorpholin-4-yl)phenyl]-3-(3-tritylimidazol-4-yl)propanamide?

The canonical SMILES for 2-[(4-chlorophenyl)carbamoylamino]-N-[4-(3-oxomorpholin-4-yl)phenyl]-3-(3-tritylimidazol-4-yl)propanamide is O=C(Nc1ccc(Cl)cc1)NC(Cc1cncn1C(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)Nc1ccc(N2CCOCC2=O)cc1.

What is the InChIKey of 2-[(4-chlorophenyl)carbamoylamino]-N-[4-(3-oxomorpholin-4-yl)phenyl]-3-(3-tritylimidazol-4-yl)propanamide?

The InChIKey is KWJQOJKGAFXAPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H37ClN6O4/c43-33-16-18-35(19-17-33)46-41(52)47-38(40(51)45-34-20-22-36(23-21-34)48-24-25-53-28-39(48)50)26-37-27-44-29-49(37)42(30-10-4-1-5-11-30,31-12-6-2-7-13-31)32-14-8-3-9-15-32/h1-23,27,29,38H,24-26,28H2,(H,45,51)(H2,46,47,52).

What are the key properties of 2-[(4-chlorophenyl)carbamoylamino]-N-[4-(3-oxomorpholin-4-yl)phenyl]-3-(3-tritylimidazol-4-yl)propanamide?

2-[(4-chlorophenyl)carbamoylamino]-N-[4-(3-oxomorpholin-4-yl)phenyl]-3-(3-tritylimidazol-4-yl)propanamide has a molecular weight of 725.25 g/mol, XLogP of 7.11, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4-chlorophenyl)carbamoylamino]-N-[4-(3-oxomorpholin-4-yl)phenyl]-3-(3-tritylimidazol-4-yl)propanamide is sourced from PubChem (CID 174777568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).