methyl 4-[3-[(3S)-3-(2-amino-2-oxo-1,1-diphenylethyl)pyrrolidin-1-yl]propanoylamino]-5-chloro-2-methoxybenzoate

C30H32ClN3O5 — CID 66858884

About methyl 4-[3-[(3S)-3-(2-amino-2-oxo-1,1-diphenylethyl)pyrrolidin-1-yl]propanoylamino]-5-chloro-2-methoxybenzoate

methyl 4-[3-[(3S)-3-(2-amino-2-oxo-1,1-diphenylethyl)pyrrolidin-1-yl]propanoylamino]-5-chloro-2-methoxybenzoate (PubChem CID 66858884) has the molecular formula C30H32ClN3O5 and a molecular weight of 550.06 g/mol. Its IUPAC name is methyl 4-[3-[(3S)-3-(2-amino-2-oxo-1,1-diphenylethyl)pyrrolidin-1-yl]propanoylamino]-5-chloro-2-methoxybenzoate.

Molecular Properties

• Compound Name: methyl 4-[3-[(3S)-3-(2-amino-2-oxo-1,1-diphenylethyl)pyrrolidin-1-yl]propanoylamino]-5-chloro-2-methoxybenzoate
• PubChem CID: 66858884
• Molecular Formula: C30H32ClN3O5
• Molecular Weight: 550.06 g/mol
• Exact Mass: 549.20
• IUPAC Name: methyl 4-[3-[(3S)-3-(2-amino-2-oxo-1,1-diphenylethyl)pyrrolidin-1-yl]propanoylamino]-5-chloro-2-methoxybenzoate
• SMILES: COC(=O)c1cc(Cl)c(NC(=O)CCN2CC[C@@H](C(C(N)=O)(c3ccccc3)c3ccccc3)C2)cc1OC
• InChI: InChI=1S/C30H32ClN3O5/c1-38-26-18-25(24(31)17-23(26)28(36)39-2)33-27(35)14-16-34-15-13-22(19-34)30(29(32)37,20-9-5-3-6-10-20)21-11-7-4-8-12-21/h3-12,17-18,22H,13-16,19H2,1-2H3,(H2,32,37)(H,33,35)/t22-/m1/s1
• InChIKey: WCJMYQJJGZWMDG-JOCHJYFZSA-N
• XLogP: 4.26
• TPSA: 110.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.06
LogP ≤ 5	4.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-[(3S)-3-(2-amino-2-oxo-1,1-diphenylethyl)pyrrolidin-1-yl]propanoylamino]-5-chloro-2-methoxybenzoate?

The IUPAC name of methyl 4-[3-[(3S)-3-(2-amino-2-oxo-1,1-diphenylethyl)pyrrolidin-1-yl]propanoylamino]-5-chloro-2-methoxybenzoate (CID 66858884) is methyl 4-[3-[(3S)-3-(2-amino-2-oxo-1,1-diphenylethyl)pyrrolidin-1-yl]propanoylamino]-5-chloro-2-methoxybenzoate.

What is the SMILES notation for methyl 4-[3-[(3S)-3-(2-amino-2-oxo-1,1-diphenylethyl)pyrrolidin-1-yl]propanoylamino]-5-chloro-2-methoxybenzoate?

The canonical SMILES for methyl 4-[3-[(3S)-3-(2-amino-2-oxo-1,1-diphenylethyl)pyrrolidin-1-yl]propanoylamino]-5-chloro-2-methoxybenzoate is COC(=O)c1cc(Cl)c(NC(=O)CCN2CC[C@@H](C(C(N)=O)(c3ccccc3)c3ccccc3)C2)cc1OC.

What is the InChIKey of methyl 4-[3-[(3S)-3-(2-amino-2-oxo-1,1-diphenylethyl)pyrrolidin-1-yl]propanoylamino]-5-chloro-2-methoxybenzoate?

The InChIKey is WCJMYQJJGZWMDG-JOCHJYFZSA-N. The full InChI is InChI=1S/C30H32ClN3O5/c1-38-26-18-25(24(31)17-23(26)28(36)39-2)33-27(35)14-16-34-15-13-22(19-34)30(29(32)37,20-9-5-3-6-10-20)21-11-7-4-8-12-21/h3-12,17-18,22H,13-16,19H2,1-2H3,(H2,32,37)(H,33,35)/t22-/m1/s1.

What are the key properties of methyl 4-[3-[(3S)-3-(2-amino-2-oxo-1,1-diphenylethyl)pyrrolidin-1-yl]propanoylamino]-5-chloro-2-methoxybenzoate?

methyl 4-[3-[(3S)-3-(2-amino-2-oxo-1,1-diphenylethyl)pyrrolidin-1-yl]propanoylamino]-5-chloro-2-methoxybenzoate has a molecular weight of 550.06 g/mol, XLogP of 4.26, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[3-[(3S)-3-(2-amino-2-oxo-1,1-diphenylethyl)pyrrolidin-1-yl]propanoylamino]-5-chloro-2-methoxybenzoate is sourced from PubChem (CID 66858884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).