N-[2-[benzyl-[(1-benzylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-(2-methylpropyl)-4-pentylbenzamide

C37H45N3O2 — CID 4555596

IUPACN-[2-[benzyl-[(1-benzylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-(2-methylpropyl)-4-pentylbenzamide
SMILESCCCCCc1ccc(C(=O)N(CC(=O)N(Cc2ccccc2)Cc2cccn2Cc2ccccc2)CC(C)C)cc1
InChIInChI=1S/C37H45N3O2/c1-4-5-8-14-31-20-22-34(23-21-31)37(42)40(25-30(2)3)29-36(41)39(27-33-17-11-7-12-18-33)28-35-19-13-24-38(35)26-32-15-9-6-10-16-32/h6-7,9-13,15-24,30H,4-5,8,14,25-29H2,1-3H3
InChIKeyABMHIKSFIDPBHD-UHFFFAOYSA-N
MW563.79 g/mol
LogP7.60
Rot. Bonds15

About N-[2-[benzyl-[(1-benzylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-(2-methylpropyl)-4-pentylbenzamide

N-[2-[benzyl-[(1-benzylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-(2-methylpropyl)-4-pentylbenzamide (PubChem CID 4555596) has the molecular formula C37H45N3O2 and a molecular weight of 563.79 g/mol. Its IUPAC name is N-[2-[benzyl-[(1-benzylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-(2-methylpropyl)-4-pentylbenzamide.

Molecular Properties

Compound NameN-[2-[benzyl-[(1-benzylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-(2-methylpropyl)-4-pentylbenzamide
PubChem CID4555596
Molecular FormulaC37H45N3O2
Molecular Weight563.79 g/mol
Exact Mass563.35
IUPAC NameN-[2-[benzyl-[(1-benzylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-(2-methylpropyl)-4-pentylbenzamide
SMILESCCCCCc1ccc(C(=O)N(CC(=O)N(Cc2ccccc2)Cc2cccn2Cc2ccccc2)CC(C)C)cc1
InChIInChI=1S/C37H45N3O2/c1-4-5-8-14-31-20-22-34(23-21-31)37(42)40(25-30(2)3)29-36(41)39(27-33-17-11-7-12-18-33)28-35-19-13-24-38(35)26-32-15-9-6-10-16-32/h6-7,9-13,15-24,30H,4-5,8,14,25-29H2,1-3H3
InChIKeyABMHIKSFIDPBHD-UHFFFAOYSA-N
XLogP7.60
TPSA45.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.79
LogP ≤ 57.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N-[2-[benzyl-[(1-benzylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-(2-methylpropyl)-4-pentylbenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[2-[benzyl-[(1-benzylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-4-tert-butyl-N-(2-methylpropyl)benzamide
CID 4253983
N-[(1-benzylpyrrol-2-yl)methyl]-N-[(2R)-butan-2-yl]-4-hexylbenzamide
CID 7327311
N-benzyl-N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-4-hexylbenzamide
CID 3651231
N-benzyl-2-[ethylcarbamoyl(2-methylpropyl)amino]-N-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]acetamide
CID 3991691
N-[2-[benzyl-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-4-butyl-N-pentylbenzamide
CID 42771293
4-hexyl-N-[2-[2-methylpropyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-propan-2-ylbenzamide
CID 3458486
N-[2-[benzyl-[(1-benzylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-4-ethyl-N-prop-2-enylbenzamide
CID 42777086
N-[2-[(1-benzylpyrrol-2-yl)methyl-propan-2-ylamino]-2-oxoethyl]-N-(2-methylpropyl)pentanamide
CID 5025115
N-[2-[benzyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-4-hexyl-N-(2-methoxyethyl)benzamide
CID 4011712
N-[(1-benzylpyrrol-2-yl)methyl]-N-butyl-3-methylbutanamide
CID 42763071
N-[2-[(1-benzylpyrrol-2-yl)methyl-cyclohexylamino]-2-oxoethyl]-4-chloro-N-(2-methylpropyl)benzamide
CID 42664192
N-[2-[benzyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-(2-methylpropyl)-4-(trifluoromethyl)benzamide
CID 42767413

Frequently Asked Questions

What is the IUPAC name of N-[2-[benzyl-[(1-benzylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-(2-methylpropyl)-4-pentylbenzamide?
The IUPAC name of N-[2-[benzyl-[(1-benzylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-(2-methylpropyl)-4-pentylbenzamide (CID 4555596) is N-[2-[benzyl-[(1-benzylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-(2-methylpropyl)-4-pentylbenzamide.
What is the SMILES notation for N-[2-[benzyl-[(1-benzylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-(2-methylpropyl)-4-pentylbenzamide?
The canonical SMILES for N-[2-[benzyl-[(1-benzylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-(2-methylpropyl)-4-pentylbenzamide is CCCCCc1ccc(C(=O)N(CC(=O)N(Cc2ccccc2)Cc2cccn2Cc2ccccc2)CC(C)C)cc1.
What is the InChIKey of N-[2-[benzyl-[(1-benzylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-(2-methylpropyl)-4-pentylbenzamide?
The InChIKey is ABMHIKSFIDPBHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H45N3O2/c1-4-5-8-14-31-20-22-34(23-21-31)37(42)40(25-30(2)3)29-36(41)39(27-33-17-11-7-12-18-33)28-35-19-13-24-38(35)26-32-15-9-6-10-16-32/h6-7,9-13,15-24,30H,4-5,8,14,25-29H2,1-3H3.
What are the key properties of N-[2-[benzyl-[(1-benzylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-(2-methylpropyl)-4-pentylbenzamide?
N-[2-[benzyl-[(1-benzylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-(2-methylpropyl)-4-pentylbenzamide has a molecular weight of 563.79 g/mol, XLogP of 7.60, 15 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[benzyl-[(1-benzylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-(2-methylpropyl)-4-pentylbenzamide is sourced from PubChem (CID 4555596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).