N-[(2S)-1-[[(2S)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(4-chlorophenoxy)-N-[(2,4-dichlorophenyl)methyl]butanamide

C24H29Cl3N2O3 — CID 100580682

IUPACN-[(2S)-1-[[(2S)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(4-chlorophenoxy)-N-[(2,4-dichlorophenyl)methyl]butanamide
SMILESCC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CCCOc1ccc(Cl)cc1
InChIInChI=1S/C24H29Cl3N2O3/c1-4-16(2)28-24(31)17(3)29(15-18-7-8-20(26)14-22(18)27)23(30)6-5-13-32-21-11-9-19(25)10-12-21/h7-12,14,16-17H,4-6,13,15H2,1-3H3,(H,28,31)/t16-,17-/m0/s1
InChIKeyCUKLDBYUBNFGES-IRXDYDNUSA-N
MW499.87 g/mol
LogP6.14
Rot. Bonds11

About N-[(2S)-1-[[(2S)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(4-chlorophenoxy)-N-[(2,4-dichlorophenyl)methyl]butanamide

N-[(2S)-1-[[(2S)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(4-chlorophenoxy)-N-[(2,4-dichlorophenyl)methyl]butanamide (PubChem CID 100580682) has the molecular formula C24H29Cl3N2O3 and a molecular weight of 499.87 g/mol. Its IUPAC name is N-[(2S)-1-[[(2S)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(4-chlorophenoxy)-N-[(2,4-dichlorophenyl)methyl]butanamide.

Molecular Properties

Compound NameN-[(2S)-1-[[(2S)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(4-chlorophenoxy)-N-[(2,4-dichlorophenyl)methyl]butanamide
PubChem CID100580682
Molecular FormulaC24H29Cl3N2O3
Molecular Weight499.87 g/mol
Exact Mass498.12
IUPAC NameN-[(2S)-1-[[(2S)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(4-chlorophenoxy)-N-[(2,4-dichlorophenyl)methyl]butanamide
SMILESCC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CCCOc1ccc(Cl)cc1
InChIInChI=1S/C24H29Cl3N2O3/c1-4-16(2)28-24(31)17(3)29(15-18-7-8-20(26)14-22(18)27)23(30)6-5-13-32-21-11-9-19(25)10-12-21/h7-12,14,16-17H,4-6,13,15H2,1-3H3,(H,28,31)/t16-,17-/m0/s1
InChIKeyCUKLDBYUBNFGES-IRXDYDNUSA-N
XLogP6.14
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.87
LogP ≤ 56.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-[(2S)-1-[[(2S)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(4-chlorophenoxy)-N-[(2,4-dichlorophenyl)methyl]butanamide 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-[(2S)-1-[[(2S)-butan-2-yl]amino]-1-oxopropan-2-yl]-N-[(2,4-dichlorophenyl)methyl]-4-(4-methylphenoxy)butanamide
CID 100580642
(2R)-N-[(2R)-butan-2-yl]-2-[4-(4-chlorophenoxy)butanoyl-[(2,4-dichlorophenyl)methyl]amino]butanamide
CID 100722109
N-butan-2-yl-2-[4-(4-chlorophenoxy)butanoyl-[(2,4-dichlorophenyl)methyl]amino]butanamide
CID 132729219
N-[(2R)-1-[[(2R)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(4-chlorophenoxy)-N-[(2-chlorophenyl)methyl]butanamide
CID 100555213
(2S)-N-[(2R)-butan-2-yl]-2-[[2-(4-chlorophenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]propanamide
CID 100575930
(2S)-N-[(2R)-butan-2-yl]-2-[(2,4-dichlorophenyl)methyl-[4-(4-methoxyphenoxy)butanoyl]amino]butanamide
CID 100722174
N-[(2R)-1-[[(2S)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(4-chlorophenoxy)-N-[(2-methylphenyl)methyl]butanamide
CID 100529168
(2R)-N-[(2S)-butan-2-yl]-2-[(2,4-dichlorophenyl)methyl-(4-phenoxybutanoyl)amino]butanamide
CID 100722041
N-[(2S)-1-[[(2S)-butan-2-yl]amino]-1-oxopropan-2-yl]-N-[(2,4-dichlorophenyl)methyl]butanamide
CID 100583518
N-[(2S)-1-[[(2S)-butan-2-yl]amino]-1-oxopropan-2-yl]-N-[(2-chlorophenyl)methyl]-4-phenoxybutanamide
CID 100555164
(2S)-N-[(2R)-butan-2-yl]-2-[(2,4-dichlorophenyl)methyl-[2-(4-methoxyphenoxy)acetyl]amino]propanamide
CID 100575996
N-[(2S)-1-[[(2S)-butan-2-yl]amino]-1-oxopropan-2-yl]-N-[(4-chlorophenyl)methyl]-4-(4-methoxyphenoxy)butanamide
CID 100563744

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[(2S)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(4-chlorophenoxy)-N-[(2,4-dichlorophenyl)methyl]butanamide?
The IUPAC name of N-[(2S)-1-[[(2S)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(4-chlorophenoxy)-N-[(2,4-dichlorophenyl)methyl]butanamide (CID 100580682) is N-[(2S)-1-[[(2S)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(4-chlorophenoxy)-N-[(2,4-dichlorophenyl)methyl]butanamide.
What is the SMILES notation for N-[(2S)-1-[[(2S)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(4-chlorophenoxy)-N-[(2,4-dichlorophenyl)methyl]butanamide?
The canonical SMILES for N-[(2S)-1-[[(2S)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(4-chlorophenoxy)-N-[(2,4-dichlorophenyl)methyl]butanamide is CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CCCOc1ccc(Cl)cc1.
What is the InChIKey of N-[(2S)-1-[[(2S)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(4-chlorophenoxy)-N-[(2,4-dichlorophenyl)methyl]butanamide?
The InChIKey is CUKLDBYUBNFGES-IRXDYDNUSA-N. The full InChI is InChI=1S/C24H29Cl3N2O3/c1-4-16(2)28-24(31)17(3)29(15-18-7-8-20(26)14-22(18)27)23(30)6-5-13-32-21-11-9-19(25)10-12-21/h7-12,14,16-17H,4-6,13,15H2,1-3H3,(H,28,31)/t16-,17-/m0/s1.
What are the key properties of N-[(2S)-1-[[(2S)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(4-chlorophenoxy)-N-[(2,4-dichlorophenyl)methyl]butanamide?
N-[(2S)-1-[[(2S)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(4-chlorophenoxy)-N-[(2,4-dichlorophenyl)methyl]butanamide has a molecular weight of 499.87 g/mol, XLogP of 6.14, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[[(2S)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(4-chlorophenoxy)-N-[(2,4-dichlorophenyl)methyl]butanamide is sourced from PubChem (CID 100580682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).