(2S)-2-[(3,4-dichlorophenyl)methyl-(3,3-diphenylpropanoyl)amino]-N-propylbutanamide

C29H32Cl2N2O2 — CID 100594887

IUPAC(2S)-2-[(3,4-dichlorophenyl)methyl-(3,3-diphenylpropanoyl)amino]-N-propylbutanamide
SMILESCCCNC(=O)[C@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CC(c1ccccc1)c1ccccc1
InChIInChI=1S/C29H32Cl2N2O2/c1-3-17-32-29(35)27(4-2)33(20-21-15-16-25(30)26(31)18-21)28(34)19-24(22-11-7-5-8-12-22)23-13-9-6-10-14-23/h5-16,18,24,27H,3-4,17,19-20H2,1-2H3,(H,32,35)/t27-/m0/s1
InChIKeyBUTQNLMJDCYAJK-MHZLTWQESA-N
MW511.49 g/mol
LogP6.85
Rot. Bonds11

About (2S)-2-[(3,4-dichlorophenyl)methyl-(3,3-diphenylpropanoyl)amino]-N-propylbutanamide

(2S)-2-[(3,4-dichlorophenyl)methyl-(3,3-diphenylpropanoyl)amino]-N-propylbutanamide (PubChem CID 100594887) has the molecular formula C29H32Cl2N2O2 and a molecular weight of 511.49 g/mol. Its IUPAC name is (2S)-2-[(3,4-dichlorophenyl)methyl-(3,3-diphenylpropanoyl)amino]-N-propylbutanamide.

Molecular Properties

Compound Name(2S)-2-[(3,4-dichlorophenyl)methyl-(3,3-diphenylpropanoyl)amino]-N-propylbutanamide
PubChem CID100594887
Molecular FormulaC29H32Cl2N2O2
Molecular Weight511.49 g/mol
Exact Mass510.18
IUPAC Name(2S)-2-[(3,4-dichlorophenyl)methyl-(3,3-diphenylpropanoyl)amino]-N-propylbutanamide
SMILESCCCNC(=O)[C@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CC(c1ccccc1)c1ccccc1
InChIInChI=1S/C29H32Cl2N2O2/c1-3-17-32-29(35)27(4-2)33(20-21-15-16-25(30)26(31)18-21)28(34)19-24(22-11-7-5-8-12-22)23-13-9-6-10-14-23/h5-16,18,24,27H,3-4,17,19-20H2,1-2H3,(H,32,35)/t27-/m0/s1
InChIKeyBUTQNLMJDCYAJK-MHZLTWQESA-N
XLogP6.85
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.49
LogP ≤ 56.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-N-[(2R)-butan-2-yl]-2-[(3,4-dichlorophenyl)methyl-(3,3-diphenylpropanoyl)amino]butanamide
CID 100732982
(2R)-2-[(4-chlorophenyl)methyl-(3,3-diphenylpropanoyl)amino]-N-propylbutanamide
CID 100575770
(2R)-2-[(3,4-dichlorophenyl)methyl-propanoylamino]-N-propylbutanamide
CID 100596073
2-[(3,4-dichlorophenyl)methyl-(3-phenylpropanoyl)amino]-N-propylbutanamide
CID 132670478
(2S)-2-[(3,4-dichlorophenyl)methyl-(2-phenoxyacetyl)amino]-N-propylbutanamide
CID 100589803
2-[(3,4-dichlorophenyl)methyl-[2-(2-methylphenyl)acetyl]amino]-N-propylbutanamide
CID 132670463
2-[[2-(2,6-dichlorophenyl)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propylbutanamide
CID 132678497
N-[(3,4-dichlorophenyl)methyl]-N-[1-(2-methylpropylamino)-1-oxopropan-2-yl]-3,3-diphenylpropanamide
CID 132728679
2-[3,3-diphenylpropanoyl-[(4-methoxyphenyl)methyl]amino]-N-propylbutanamide
CID 132943485
2-[[2-(2-chlorophenoxy)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propylbutanamide
CID 132943422
N-butyl-2-[(3,4-dichlorophenyl)methyl-(3-phenylpropanoyl)amino]butanamide
CID 132716707
(2S)-2-[(3,4-dichlorophenyl)methyl-(3-naphthalen-1-ylpropanoyl)amino]-N-propylbutanamide
CID 100595884

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3,4-dichlorophenyl)methyl-(3,3-diphenylpropanoyl)amino]-N-propylbutanamide?
The IUPAC name of (2S)-2-[(3,4-dichlorophenyl)methyl-(3,3-diphenylpropanoyl)amino]-N-propylbutanamide (CID 100594887) is (2S)-2-[(3,4-dichlorophenyl)methyl-(3,3-diphenylpropanoyl)amino]-N-propylbutanamide.
What is the SMILES notation for (2S)-2-[(3,4-dichlorophenyl)methyl-(3,3-diphenylpropanoyl)amino]-N-propylbutanamide?
The canonical SMILES for (2S)-2-[(3,4-dichlorophenyl)methyl-(3,3-diphenylpropanoyl)amino]-N-propylbutanamide is CCCNC(=O)[C@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CC(c1ccccc1)c1ccccc1.
What is the InChIKey of (2S)-2-[(3,4-dichlorophenyl)methyl-(3,3-diphenylpropanoyl)amino]-N-propylbutanamide?
The InChIKey is BUTQNLMJDCYAJK-MHZLTWQESA-N. The full InChI is InChI=1S/C29H32Cl2N2O2/c1-3-17-32-29(35)27(4-2)33(20-21-15-16-25(30)26(31)18-21)28(34)19-24(22-11-7-5-8-12-22)23-13-9-6-10-14-23/h5-16,18,24,27H,3-4,17,19-20H2,1-2H3,(H,32,35)/t27-/m0/s1.
What are the key properties of (2S)-2-[(3,4-dichlorophenyl)methyl-(3,3-diphenylpropanoyl)amino]-N-propylbutanamide?
(2S)-2-[(3,4-dichlorophenyl)methyl-(3,3-diphenylpropanoyl)amino]-N-propylbutanamide has a molecular weight of 511.49 g/mol, XLogP of 6.85, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3,4-dichlorophenyl)methyl-(3,3-diphenylpropanoyl)amino]-N-propylbutanamide is sourced from PubChem (CID 100594887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).