N-[5-[(1-benzylpyrrolidin-3-yl)amino]-1-(3,4-dichlorophenyl)-3,4-dihydroxy-5-oxopentan-2-yl]-4-methylpentanamide

C28H37Cl2N3O4 — CID 22958092

About N-[5-[(1-benzylpyrrolidin-3-yl)amino]-1-(3,4-dichlorophenyl)-3,4-dihydroxy-5-oxopentan-2-yl]-4-methylpentanamide

N-[5-[(1-benzylpyrrolidin-3-yl)amino]-1-(3,4-dichlorophenyl)-3,4-dihydroxy-5-oxopentan-2-yl]-4-methylpentanamide (PubChem CID 22958092) has the molecular formula C28H37Cl2N3O4 and a molecular weight of 550.53 g/mol. Its IUPAC name is N-[5-[(1-benzylpyrrolidin-3-yl)amino]-1-(3,4-dichlorophenyl)-3,4-dihydroxy-5-oxopentan-2-yl]-4-methylpentanamide.

Molecular Properties

• Compound Name: N-[5-[(1-benzylpyrrolidin-3-yl)amino]-1-(3,4-dichlorophenyl)-3,4-dihydroxy-5-oxopentan-2-yl]-4-methylpentanamide
• PubChem CID: 22958092
• Molecular Formula: C28H37Cl2N3O4
• Molecular Weight: 550.53 g/mol
• Exact Mass: 549.22
• IUPAC Name: N-[5-[(1-benzylpyrrolidin-3-yl)amino]-1-(3,4-dichlorophenyl)-3,4-dihydroxy-5-oxopentan-2-yl]-4-methylpentanamide
• SMILES: CC(C)CCC(=O)NC(Cc1ccc(Cl)c(Cl)c1)C(O)C(O)C(=O)NC1CCN(Cc2ccccc2)C1
• InChI: InChI=1S/C28H37Cl2N3O4/c1-18(2)8-11-25(34)32-24(15-20-9-10-22(29)23(30)14-20)26(35)27(36)28(37)31-21-12-13-33(17-21)16-19-6-4-3-5-7-19/h3-7,9-10,14,18,21,24,26-27,35-36H,8,11-13,15-17H2,1-2H3,(H,31,37)(H,32,34)
• InChIKey: GIFYKVWCUKOEPQ-UHFFFAOYSA-N
• XLogP: 3.57
• TPSA: 101.90 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.53
LogP ≤ 5	3.57
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[5-[(1-benzylpyrrolidin-3-yl)amino]-1-(3,4-dichlorophenyl)-3,4-dihydroxy-5-oxopentan-2-yl]-4-methylpentanamide?

The IUPAC name of N-[5-[(1-benzylpyrrolidin-3-yl)amino]-1-(3,4-dichlorophenyl)-3,4-dihydroxy-5-oxopentan-2-yl]-4-methylpentanamide (CID 22958092) is N-[5-[(1-benzylpyrrolidin-3-yl)amino]-1-(3,4-dichlorophenyl)-3,4-dihydroxy-5-oxopentan-2-yl]-4-methylpentanamide.

What is the SMILES notation for N-[5-[(1-benzylpyrrolidin-3-yl)amino]-1-(3,4-dichlorophenyl)-3,4-dihydroxy-5-oxopentan-2-yl]-4-methylpentanamide?

The canonical SMILES for N-[5-[(1-benzylpyrrolidin-3-yl)amino]-1-(3,4-dichlorophenyl)-3,4-dihydroxy-5-oxopentan-2-yl]-4-methylpentanamide is CC(C)CCC(=O)NC(Cc1ccc(Cl)c(Cl)c1)C(O)C(O)C(=O)NC1CCN(Cc2ccccc2)C1.

What is the InChIKey of N-[5-[(1-benzylpyrrolidin-3-yl)amino]-1-(3,4-dichlorophenyl)-3,4-dihydroxy-5-oxopentan-2-yl]-4-methylpentanamide?

The InChIKey is GIFYKVWCUKOEPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37Cl2N3O4/c1-18(2)8-11-25(34)32-24(15-20-9-10-22(29)23(30)14-20)26(35)27(36)28(37)31-21-12-13-33(17-21)16-19-6-4-3-5-7-19/h3-7,9-10,14,18,21,24,26-27,35-36H,8,11-13,15-17H2,1-2H3,(H,31,37)(H,32,34).

What are the key properties of N-[5-[(1-benzylpyrrolidin-3-yl)amino]-1-(3,4-dichlorophenyl)-3,4-dihydroxy-5-oxopentan-2-yl]-4-methylpentanamide?

N-[5-[(1-benzylpyrrolidin-3-yl)amino]-1-(3,4-dichlorophenyl)-3,4-dihydroxy-5-oxopentan-2-yl]-4-methylpentanamide has a molecular weight of 550.53 g/mol, XLogP of 3.57, 12 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[(1-benzylpyrrolidin-3-yl)amino]-1-(3,4-dichlorophenyl)-3,4-dihydroxy-5-oxopentan-2-yl]-4-methylpentanamide is sourced from PubChem (CID 22958092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).