N-butan-2-yl-N-[2-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl-cyclohexylamino]-2-oxoethyl]pentanamide

C29H42ClN3O2 — CID 3970060

About N-butan-2-yl-N-[2-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl-cyclohexylamino]-2-oxoethyl]pentanamide

N-butan-2-yl-N-[2-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl-cyclohexylamino]-2-oxoethyl]pentanamide (PubChem CID 3970060) has the molecular formula C29H42ClN3O2 and a molecular weight of 500.13 g/mol. Its IUPAC name is N-butan-2-yl-N-[2-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl-cyclohexylamino]-2-oxoethyl]pentanamide.

Molecular Properties

• Compound Name: N-butan-2-yl-N-[2-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl-cyclohexylamino]-2-oxoethyl]pentanamide
• PubChem CID: 3970060
• Molecular Formula: C29H42ClN3O2
• Molecular Weight: 500.13 g/mol
• Exact Mass: 499.30
• IUPAC Name: N-butan-2-yl-N-[2-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl-cyclohexylamino]-2-oxoethyl]pentanamide
• SMILES: CCCCC(=O)N(CC(=O)N(Cc1cccn1Cc1ccccc1Cl)C1CCCCC1)C(C)CC
• InChI: InChI=1S/C29H42ClN3O2/c1-4-6-18-28(34)32(23(3)5-2)22-29(35)33(25-14-8-7-9-15-25)21-26-16-12-19-31(26)20-24-13-10-11-17-27(24)30/h10-13,16-17,19,23,25H,4-9,14-15,18,20-22H2,1-3H3
• InChIKey: ZLOJBOBRRMELJC-UHFFFAOYSA-N
• XLogP: 6.67
• TPSA: 45.55 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 12
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.13
LogP ≤ 5	6.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-N-[2-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl-cyclohexylamino]-2-oxoethyl]pentanamide?

The IUPAC name of N-butan-2-yl-N-[2-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl-cyclohexylamino]-2-oxoethyl]pentanamide (CID 3970060) is N-butan-2-yl-N-[2-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl-cyclohexylamino]-2-oxoethyl]pentanamide.

What is the SMILES notation for N-butan-2-yl-N-[2-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl-cyclohexylamino]-2-oxoethyl]pentanamide?

The canonical SMILES for N-butan-2-yl-N-[2-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl-cyclohexylamino]-2-oxoethyl]pentanamide is CCCCC(=O)N(CC(=O)N(Cc1cccn1Cc1ccccc1Cl)C1CCCCC1)C(C)CC.

What is the InChIKey of N-butan-2-yl-N-[2-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl-cyclohexylamino]-2-oxoethyl]pentanamide?

The InChIKey is ZLOJBOBRRMELJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H42ClN3O2/c1-4-6-18-28(34)32(23(3)5-2)22-29(35)33(25-14-8-7-9-15-25)21-26-16-12-19-31(26)20-24-13-10-11-17-27(24)30/h10-13,16-17,19,23,25H,4-9,14-15,18,20-22H2,1-3H3.

What are the key properties of N-butan-2-yl-N-[2-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl-cyclohexylamino]-2-oxoethyl]pentanamide?

N-butan-2-yl-N-[2-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl-cyclohexylamino]-2-oxoethyl]pentanamide has a molecular weight of 500.13 g/mol, XLogP of 6.67, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-butan-2-yl-N-[2-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl-cyclohexylamino]-2-oxoethyl]pentanamide is sourced from PubChem (CID 3970060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).