2-[3-[(4-chlorophenyl)carbamoylamino]phenyl]-N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methylacetamide

C28H31ClN4O3 — CID 58689371

About 2-[3-[(4-chlorophenyl)carbamoylamino]phenyl]-N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methylacetamide

2-[3-[(4-chlorophenyl)carbamoylamino]phenyl]-N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methylacetamide (PubChem CID 58689371) has the molecular formula C28H31ClN4O3 and a molecular weight of 507.03 g/mol. Its IUPAC name is 2-[3-[(4-chlorophenyl)carbamoylamino]phenyl]-N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methylacetamide.

Molecular Properties

• Compound Name: 2-[3-[(4-chlorophenyl)carbamoylamino]phenyl]-N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methylacetamide
• PubChem CID: 58689371
• Molecular Formula: C28H31ClN4O3
• Molecular Weight: 507.03 g/mol
• Exact Mass: 506.21
• IUPAC Name: 2-[3-[(4-chlorophenyl)carbamoylamino]phenyl]-N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methylacetamide
• SMILES: CN(C(=O)Cc1cccc(NC(=O)Nc2ccc(Cl)cc2)c1)[C@H](CN1CC[C@H](O)C1)c1ccccc1
• InChI: InChI=1S/C28H31ClN4O3/c1-32(26(21-7-3-2-4-8-21)19-33-15-14-25(34)18-33)27(35)17-20-6-5-9-24(16-20)31-28(36)30-23-12-10-22(29)11-13-23/h2-13,16,25-26,34H,14-15,17-19H2,1H3,(H2,30,31,36)/t25-,26+/m0/s1
• InChIKey: IPLVTWXPRTXZRH-IZZNHLLZSA-N
• XLogP: 4.79
• TPSA: 84.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.03
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(4-chlorophenyl)carbamoylamino]phenyl]-N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methylacetamide?

The IUPAC name of 2-[3-[(4-chlorophenyl)carbamoylamino]phenyl]-N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methylacetamide (CID 58689371) is 2-[3-[(4-chlorophenyl)carbamoylamino]phenyl]-N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methylacetamide.

What is the SMILES notation for 2-[3-[(4-chlorophenyl)carbamoylamino]phenyl]-N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methylacetamide?

The canonical SMILES for 2-[3-[(4-chlorophenyl)carbamoylamino]phenyl]-N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methylacetamide is CN(C(=O)Cc1cccc(NC(=O)Nc2ccc(Cl)cc2)c1)[C@H](CN1CC[C@H](O)C1)c1ccccc1.

What is the InChIKey of 2-[3-[(4-chlorophenyl)carbamoylamino]phenyl]-N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methylacetamide?

The InChIKey is IPLVTWXPRTXZRH-IZZNHLLZSA-N. The full InChI is InChI=1S/C28H31ClN4O3/c1-32(26(21-7-3-2-4-8-21)19-33-15-14-25(34)18-33)27(35)17-20-6-5-9-24(16-20)31-28(36)30-23-12-10-22(29)11-13-23/h2-13,16,25-26,34H,14-15,17-19H2,1H3,(H2,30,31,36)/t25-,26+/m0/s1.

What are the key properties of 2-[3-[(4-chlorophenyl)carbamoylamino]phenyl]-N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methylacetamide?

2-[3-[(4-chlorophenyl)carbamoylamino]phenyl]-N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methylacetamide has a molecular weight of 507.03 g/mol, XLogP of 4.79, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[(4-chlorophenyl)carbamoylamino]phenyl]-N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methylacetamide is sourced from PubChem (CID 58689371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).