N-[(2,6-dichlorophenyl)methyl]-N-[(2S)-1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]-4-phenoxybutanamide

C29H32Cl2N2O3 — CID 100543703

IUPACN-[(2,6-dichlorophenyl)methyl]-N-[(2S)-1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]-4-phenoxybutanamide
SMILESCC(C)NC(=O)[C@H](Cc1ccccc1)N(Cc1c(Cl)cccc1Cl)C(=O)CCCOc1ccccc1
InChIInChI=1S/C29H32Cl2N2O3/c1-21(2)32-29(35)27(19-22-11-5-3-6-12-22)33(20-24-25(30)15-9-16-26(24)31)28(34)17-10-18-36-23-13-7-4-8-14-23/h3-9,11-16,21,27H,10,17-20H2,1-2H3,(H,32,35)/t27-/m0/s1
InChIKeyJRQGKZKOGAMKHH-MHZLTWQESA-N
MW527.49 g/mol
LogP6.32
Rot. Bonds12

About N-[(2,6-dichlorophenyl)methyl]-N-[(2S)-1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]-4-phenoxybutanamide

N-[(2,6-dichlorophenyl)methyl]-N-[(2S)-1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]-4-phenoxybutanamide (PubChem CID 100543703) has the molecular formula C29H32Cl2N2O3 and a molecular weight of 527.49 g/mol. Its IUPAC name is N-[(2,6-dichlorophenyl)methyl]-N-[(2S)-1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]-4-phenoxybutanamide.

Molecular Properties

Compound NameN-[(2,6-dichlorophenyl)methyl]-N-[(2S)-1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]-4-phenoxybutanamide
PubChem CID100543703
Molecular FormulaC29H32Cl2N2O3
Molecular Weight527.49 g/mol
Exact Mass526.18
IUPAC NameN-[(2,6-dichlorophenyl)methyl]-N-[(2S)-1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]-4-phenoxybutanamide
SMILESCC(C)NC(=O)[C@H](Cc1ccccc1)N(Cc1c(Cl)cccc1Cl)C(=O)CCCOc1ccccc1
InChIInChI=1S/C29H32Cl2N2O3/c1-21(2)32-29(35)27(19-22-11-5-3-6-12-22)33(20-24-25(30)15-9-16-26(24)31)28(34)17-10-18-36-23-13-7-4-8-14-23/h3-9,11-16,21,27H,10,17-20H2,1-2H3,(H,32,35)/t27-/m0/s1
InChIKeyJRQGKZKOGAMKHH-MHZLTWQESA-N
XLogP6.32
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.49
LogP ≤ 56.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(2S)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2,6-dichlorophenyl)methyl]-4-phenoxybutanamide
CID 100661458
(2S)-2-[(2,6-dichlorophenyl)methyl-(3-phenylpropanoyl)amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100540603
2-[[2-(2,6-dichlorophenyl)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 133154169
N-[(4-fluorophenyl)methyl]-N-[(2S)-1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]-4-phenoxybutanamide
CID 100515711
(2S)-2-[[2-(4-bromophenoxy)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100543913
(2R)-2-[[2-(4-bromophenoxy)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100543905
4-(4-methoxyphenoxy)-N-[(3-methoxyphenyl)methyl]-N-[(2S)-1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide
CID 100549072
(2R)-2-[[2-(2-chlorophenyl)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100545598
N-[(2,6-dichlorophenyl)methyl]-4-(4-ethoxy-N-methylsulfonylanilino)-N-[(2R)-1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide
CID 125072145
2-[(2,6-dichlorophenyl)methyl-[3-(4-ethylphenyl)propanoyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 133154001
(2R)-2-[(2,6-dichlorophenyl)methyl-[2-(3,5-dimethylphenoxy)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100543665
4-(4-chlorophenoxy)-N-[(2,6-dichlorophenyl)methyl]-N-[(2R)-1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide
CID 100709039

Frequently Asked Questions

What is the IUPAC name of N-[(2,6-dichlorophenyl)methyl]-N-[(2S)-1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]-4-phenoxybutanamide?
The IUPAC name of N-[(2,6-dichlorophenyl)methyl]-N-[(2S)-1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]-4-phenoxybutanamide (CID 100543703) is N-[(2,6-dichlorophenyl)methyl]-N-[(2S)-1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]-4-phenoxybutanamide.
What is the SMILES notation for N-[(2,6-dichlorophenyl)methyl]-N-[(2S)-1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]-4-phenoxybutanamide?
The canonical SMILES for N-[(2,6-dichlorophenyl)methyl]-N-[(2S)-1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]-4-phenoxybutanamide is CC(C)NC(=O)[C@H](Cc1ccccc1)N(Cc1c(Cl)cccc1Cl)C(=O)CCCOc1ccccc1.
What is the InChIKey of N-[(2,6-dichlorophenyl)methyl]-N-[(2S)-1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]-4-phenoxybutanamide?
The InChIKey is JRQGKZKOGAMKHH-MHZLTWQESA-N. The full InChI is InChI=1S/C29H32Cl2N2O3/c1-21(2)32-29(35)27(19-22-11-5-3-6-12-22)33(20-24-25(30)15-9-16-26(24)31)28(34)17-10-18-36-23-13-7-4-8-14-23/h3-9,11-16,21,27H,10,17-20H2,1-2H3,(H,32,35)/t27-/m0/s1.
What are the key properties of N-[(2,6-dichlorophenyl)methyl]-N-[(2S)-1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]-4-phenoxybutanamide?
N-[(2,6-dichlorophenyl)methyl]-N-[(2S)-1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]-4-phenoxybutanamide has a molecular weight of 527.49 g/mol, XLogP of 6.32, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,6-dichlorophenyl)methyl]-N-[(2S)-1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]-4-phenoxybutanamide is sourced from PubChem (CID 100543703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).