4-[3-[[2-[benzyl(3-methylbutanoyl)amino]acetyl]amino]-4-chlorophenyl]-N-propan-2-ylpiperazine-1-carboxamide

C28H38ClN5O3 — CID 42679567

IUPAC4-[3-[[2-[benzyl(3-methylbutanoyl)amino]acetyl]amino]-4-chlorophenyl]-N-propan-2-ylpiperazine-1-carboxamide
SMILESCC(C)CC(=O)N(CC(=O)Nc1cc(N2CCN(C(=O)NC(C)C)CC2)ccc1Cl)Cc1ccccc1
InChIInChI=1S/C28H38ClN5O3/c1-20(2)16-27(36)34(18-22-8-6-5-7-9-22)19-26(35)31-25-17-23(10-11-24(25)29)32-12-14-33(15-13-32)28(37)30-21(3)4/h5-11,17,20-21H,12-16,18-19H2,1-4H3,(H,30,37)(H,31,35)
InChIKeySQFZUAFGMPUBFM-UHFFFAOYSA-N
MW528.10 g/mol
LogP4.59
Rot. Bonds9

About 4-[3-[[2-[benzyl(3-methylbutanoyl)amino]acetyl]amino]-4-chlorophenyl]-N-propan-2-ylpiperazine-1-carboxamide

4-[3-[[2-[benzyl(3-methylbutanoyl)amino]acetyl]amino]-4-chlorophenyl]-N-propan-2-ylpiperazine-1-carboxamide (PubChem CID 42679567) has the molecular formula C28H38ClN5O3 and a molecular weight of 528.10 g/mol. Its IUPAC name is 4-[3-[[2-[benzyl(3-methylbutanoyl)amino]acetyl]amino]-4-chlorophenyl]-N-propan-2-ylpiperazine-1-carboxamide.

Molecular Properties

Compound Name4-[3-[[2-[benzyl(3-methylbutanoyl)amino]acetyl]amino]-4-chlorophenyl]-N-propan-2-ylpiperazine-1-carboxamide
PubChem CID42679567
Molecular FormulaC28H38ClN5O3
Molecular Weight528.10 g/mol
Exact Mass527.27
IUPAC Name4-[3-[[2-[benzyl(3-methylbutanoyl)amino]acetyl]amino]-4-chlorophenyl]-N-propan-2-ylpiperazine-1-carboxamide
SMILESCC(C)CC(=O)N(CC(=O)Nc1cc(N2CCN(C(=O)NC(C)C)CC2)ccc1Cl)Cc1ccccc1
InChIInChI=1S/C28H38ClN5O3/c1-20(2)16-27(36)34(18-22-8-6-5-7-9-22)19-26(35)31-25-17-23(10-11-24(25)29)32-12-14-33(15-13-32)28(37)30-21(3)4/h5-11,17,20-21H,12-16,18-19H2,1-4H3,(H,30,37)(H,31,35)
InChIKeySQFZUAFGMPUBFM-UHFFFAOYSA-N
XLogP4.59
TPSA84.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.10
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[3-[[2-[benzyl(3-methylbutanoyl)amino]acetyl]amino]-4-chlorophenyl]-N-propan-2-ylpiperazine-1-carboxamide 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

4-[3-[[2-[benzyl(propanoyl)amino]acetyl]amino]-4-chlorophenyl]-N-propan-2-ylpiperazine-1-carboxamide
CID 42679568
4-[4-chloro-3-[[2-[(4-fluorophenyl)methyl-propanoylamino]acetyl]amino]phenyl]-N-propan-2-ylpiperazine-1-carboxamide
CID 42679604
4-[4-chloro-3-[[2-[(3-fluorobenzoyl)-propan-2-ylamino]acetyl]amino]phenyl]-N-propan-2-ylpiperazine-1-carboxamide
CID 42679582
4-[4-[[2-[3-methylbutanoyl(prop-2-enyl)amino]acetyl]amino]phenyl]-N-propan-2-ylpiperazine-1-carboxamide
CID 42675159
4-[4-chloro-3-[(2-chloroacetyl)amino]phenyl]piperazine-1-carboxylic acid
CID 18542397
4-[4-[[2-[acetyl(benzyl)amino]acetyl]amino]phenyl]-N-cyclohexylpiperazine-1-carboxamide
CID 42676680
4-(3-aminophenyl)-N-propan-2-ylpiperazine-1-carboxamide
CID 43461737
[2-chloro-5-(4-methylpiperazin-1-yl)phenyl]carbamic acid
CID 155227664
4-[4-(dimethylamino)phenyl]-N-propan-2-ylpiperazine-1-carboxamide
CID 113078773
4-[4-[[2-[benzyl(cyclopropanecarbonyl)amino]acetyl]amino]phenyl]-N-(2-fluorophenyl)piperazine-1-carboxamide
CID 42676628
N-benzyl-2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxo-N-propan-2-ylacetamide
CID 108503569
N-[2-(2-chloroanilino)-2-oxoethyl]-N-methyl-2-(4-phenylpiperazin-1-yl)acetamide
CID 17486565

Frequently Asked Questions

What is the IUPAC name of 4-[3-[[2-[benzyl(3-methylbutanoyl)amino]acetyl]amino]-4-chlorophenyl]-N-propan-2-ylpiperazine-1-carboxamide?
The IUPAC name of 4-[3-[[2-[benzyl(3-methylbutanoyl)amino]acetyl]amino]-4-chlorophenyl]-N-propan-2-ylpiperazine-1-carboxamide (CID 42679567) is 4-[3-[[2-[benzyl(3-methylbutanoyl)amino]acetyl]amino]-4-chlorophenyl]-N-propan-2-ylpiperazine-1-carboxamide.
What is the SMILES notation for 4-[3-[[2-[benzyl(3-methylbutanoyl)amino]acetyl]amino]-4-chlorophenyl]-N-propan-2-ylpiperazine-1-carboxamide?
The canonical SMILES for 4-[3-[[2-[benzyl(3-methylbutanoyl)amino]acetyl]amino]-4-chlorophenyl]-N-propan-2-ylpiperazine-1-carboxamide is CC(C)CC(=O)N(CC(=O)Nc1cc(N2CCN(C(=O)NC(C)C)CC2)ccc1Cl)Cc1ccccc1.
What is the InChIKey of 4-[3-[[2-[benzyl(3-methylbutanoyl)amino]acetyl]amino]-4-chlorophenyl]-N-propan-2-ylpiperazine-1-carboxamide?
The InChIKey is SQFZUAFGMPUBFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38ClN5O3/c1-20(2)16-27(36)34(18-22-8-6-5-7-9-22)19-26(35)31-25-17-23(10-11-24(25)29)32-12-14-33(15-13-32)28(37)30-21(3)4/h5-11,17,20-21H,12-16,18-19H2,1-4H3,(H,30,37)(H,31,35).
What are the key properties of 4-[3-[[2-[benzyl(3-methylbutanoyl)amino]acetyl]amino]-4-chlorophenyl]-N-propan-2-ylpiperazine-1-carboxamide?
4-[3-[[2-[benzyl(3-methylbutanoyl)amino]acetyl]amino]-4-chlorophenyl]-N-propan-2-ylpiperazine-1-carboxamide has a molecular weight of 528.10 g/mol, XLogP of 4.59, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[[2-[benzyl(3-methylbutanoyl)amino]acetyl]amino]-4-chlorophenyl]-N-propan-2-ylpiperazine-1-carboxamide is sourced from PubChem (CID 42679567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).