N-[5-[(3S,4R)-1-[(3R)-3-amino-4-(4-chlorophenyl)butanoyl]-4-(hydroxymethyl)pyrrolidin-3-yl]-2-chlorophenyl]acetamide

C₂₃H₂₇Cl₂N₃O₃ — CID 118717750

About N-[5-[(3S,4R)-1-[(3R)-3-amino-4-(4-chlorophenyl)butanoyl]-4-(hydroxymethyl)pyrrolidin-3-yl]-2-chlorophenyl]acetamide

N-[5-[(3S,4R)-1-[(3R)-3-amino-4-(4-chlorophenyl)butanoyl]-4-(hydroxymethyl)pyrrolidin-3-yl]-2-chlorophenyl]acetamide (PubChem CID 118717750) has the molecular formula C₂₃H₂₇Cl₂N₃O₃ and a molecular weight of 464.39 g/mol. Its IUPAC name is N-[5-[(3S,4R)-1-[(3R)-3-amino-4-(4-chlorophenyl)butanoyl]-4-(hydroxymethyl)pyrrolidin-3-yl]-2-chlorophenyl]acetamide.

Molecular Properties

• Compound Name: N-[5-[(3S,4R)-1-[(3R)-3-amino-4-(4-chlorophenyl)butanoyl]-4-(hydroxymethyl)pyrrolidin-3-yl]-2-chlorophenyl]acetamide
• PubChem CID: 118717750
• Molecular Formula: C₂₃H₂₇Cl₂N₃O₃
• Molecular Weight: 464.39 g/mol
• Exact Mass: 463.14
• IUPAC Name: N-[5-[(3S,4R)-1-[(3R)-3-amino-4-(4-chlorophenyl)butanoyl]-4-(hydroxymethyl)pyrrolidin-3-yl]-2-chlorophenyl]acetamide
• SMILES: CC(=O)Nc1cc([C@H]2CN(C(=O)C[C@H](N)Cc3ccc(Cl)cc3)C[C@@H]2CO)ccc1Cl
• InChI: InChI=1S/C23H27Cl2N3O3/c1-14(30)27-22-9-16(4-7-21(22)25)20-12-28(11-17(20)13-29)23(31)10-19(26)8-15-2-5-18(24)6-3-15/h2-7,9,17,19-20,29H,8,10-13,26H2,1H3,(H,27,30)/t17-,19-,20-/m1/s1
• InChIKey: KJKGSSLAAYJGFF-MISYRCLQSA-N
• XLogP: 3.45
• TPSA: 95.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	464.39
LogP ≤ 5	3.45
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[5-[(3S,4R)-1-[(3R)-3-amino-4-(4-chlorophenyl)butanoyl]-4-(hydroxymethyl)pyrrolidin-3-yl]-2-chlorophenyl]acetamide?

The IUPAC name of N-[5-[(3S,4R)-1-[(3R)-3-amino-4-(4-chlorophenyl)butanoyl]-4-(hydroxymethyl)pyrrolidin-3-yl]-2-chlorophenyl]acetamide (CID 118717750) is N-[5-[(3S,4R)-1-[(3R)-3-amino-4-(4-chlorophenyl)butanoyl]-4-(hydroxymethyl)pyrrolidin-3-yl]-2-chlorophenyl]acetamide.

What is the SMILES notation for N-[5-[(3S,4R)-1-[(3R)-3-amino-4-(4-chlorophenyl)butanoyl]-4-(hydroxymethyl)pyrrolidin-3-yl]-2-chlorophenyl]acetamide?

The canonical SMILES for N-[5-[(3S,4R)-1-[(3R)-3-amino-4-(4-chlorophenyl)butanoyl]-4-(hydroxymethyl)pyrrolidin-3-yl]-2-chlorophenyl]acetamide is CC(=O)Nc1cc([C@H]2CN(C(=O)C[C@H](N)Cc3ccc(Cl)cc3)C[C@@H]2CO)ccc1Cl.

What is the InChIKey of N-[5-[(3S,4R)-1-[(3R)-3-amino-4-(4-chlorophenyl)butanoyl]-4-(hydroxymethyl)pyrrolidin-3-yl]-2-chlorophenyl]acetamide?

The InChIKey is KJKGSSLAAYJGFF-MISYRCLQSA-N. The full InChI is InChI=1S/C23H27Cl2N3O3/c1-14(30)27-22-9-16(4-7-21(22)25)20-12-28(11-17(20)13-29)23(31)10-19(26)8-15-2-5-18(24)6-3-15/h2-7,9,17,19-20,29H,8,10-13,26H2,1H3,(H,27,30)/t17-,19-,20-/m1/s1.

What are the key properties of N-[5-[(3S,4R)-1-[(3R)-3-amino-4-(4-chlorophenyl)butanoyl]-4-(hydroxymethyl)pyrrolidin-3-yl]-2-chlorophenyl]acetamide?

N-[5-[(3S,4R)-1-[(3R)-3-amino-4-(4-chlorophenyl)butanoyl]-4-(hydroxymethyl)pyrrolidin-3-yl]-2-chlorophenyl]acetamide has a molecular weight of 464.39 g/mol, XLogP of 3.45, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[(3S,4R)-1-[(3R)-3-amino-4-(4-chlorophenyl)butanoyl]-4-(hydroxymethyl)pyrrolidin-3-yl]-2-chlorophenyl]acetamide is sourced from PubChem (CID 118717750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 118717750 — identifiers, structure, computed properties (public domain)

How this page is built: methodology · editorial policy & corrections.