(2S)-2-[(3,4-dichlorophenyl)methyl-(3-naphthalen-1-ylpropanoyl)amino]-N-propylbutanamide

C27H30Cl2N2O2 — CID 100595884

IUPAC(2S)-2-[(3,4-dichlorophenyl)methyl-(3-naphthalen-1-ylpropanoyl)amino]-N-propylbutanamide
SMILESCCCNC(=O)[C@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCc1cccc2ccccc12
InChIInChI=1S/C27H30Cl2N2O2/c1-3-16-30-27(33)25(4-2)31(18-19-12-14-23(28)24(29)17-19)26(32)15-13-21-10-7-9-20-8-5-6-11-22(20)21/h5-12,14,17,25H,3-4,13,15-16,18H2,1-2H3,(H,30,33)/t25-/m0/s1
InChIKeyKTJFGSLRMWVAPG-VWLOTQADSA-N
MW485.46 g/mol
LogP6.41
Rot. Bonds10

About (2S)-2-[(3,4-dichlorophenyl)methyl-(3-naphthalen-1-ylpropanoyl)amino]-N-propylbutanamide

(2S)-2-[(3,4-dichlorophenyl)methyl-(3-naphthalen-1-ylpropanoyl)amino]-N-propylbutanamide (PubChem CID 100595884) has the molecular formula C27H30Cl2N2O2 and a molecular weight of 485.46 g/mol. Its IUPAC name is (2S)-2-[(3,4-dichlorophenyl)methyl-(3-naphthalen-1-ylpropanoyl)amino]-N-propylbutanamide.

Molecular Properties

Compound Name(2S)-2-[(3,4-dichlorophenyl)methyl-(3-naphthalen-1-ylpropanoyl)amino]-N-propylbutanamide
PubChem CID100595884
Molecular FormulaC27H30Cl2N2O2
Molecular Weight485.46 g/mol
Exact Mass484.17
IUPAC Name(2S)-2-[(3,4-dichlorophenyl)methyl-(3-naphthalen-1-ylpropanoyl)amino]-N-propylbutanamide
SMILESCCCNC(=O)[C@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCc1cccc2ccccc12
InChIInChI=1S/C27H30Cl2N2O2/c1-3-16-30-27(33)25(4-2)31(18-19-12-14-23(28)24(29)17-19)26(32)15-13-21-10-7-9-20-8-5-6-11-22(20)21/h5-12,14,17,25H,3-4,13,15-16,18H2,1-2H3,(H,30,33)/t25-/m0/s1
InChIKeyKTJFGSLRMWVAPG-VWLOTQADSA-N
XLogP6.41
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.46
LogP ≤ 56.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(3,4-dichlorophenyl)methyl-(3-phenylpropanoyl)amino]-N-propylbutanamide
CID 132670478
(2R)-2-[(2,4-dichlorophenyl)methyl-(3-naphthalen-1-ylpropanoyl)amino]-N-propylbutanamide
CID 100589316
2-[(2-methylphenyl)methyl-(3-naphthalen-1-ylpropanoyl)amino]-N-propylbutanamide
CID 132669053
2-[(3,4-dichlorophenyl)methyl-(3-naphthalen-1-ylpropanoyl)amino]-N-methyl-3-phenylpropanamide
CID 132621952
(2R)-2-[(3,4-dichlorophenyl)methyl-(3-naphthalen-1-ylpropanoyl)amino]-N-propan-2-ylpropanamide
CID 100704329
2-[[2-(2,6-dichlorophenyl)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propylbutanamide
CID 132678497
N-butyl-2-[(3,4-dichlorophenyl)methyl-(3-phenylpropanoyl)amino]butanamide
CID 132716707
(2R)-2-[(3,4-dichlorophenyl)methyl-propanoylamino]-N-propylbutanamide
CID 100596073
(2S)-2-[3-naphthalen-1-ylpropanoyl(2-phenylethyl)amino]-N-propylbutanamide
CID 100637571
2-[(3,4-dichlorophenyl)methyl-[2-(2-methylphenyl)acetyl]amino]-N-propylbutanamide
CID 132670463
2-[(2,6-dichlorophenyl)methyl-(3-naphthalen-1-ylpropanoyl)amino]-N-ethylbutanamide
CID 132943358
(2S)-2-[(3,4-dichlorophenyl)methyl-(3,3-diphenylpropanoyl)amino]-N-propylbutanamide
CID 100594887

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3,4-dichlorophenyl)methyl-(3-naphthalen-1-ylpropanoyl)amino]-N-propylbutanamide?
The IUPAC name of (2S)-2-[(3,4-dichlorophenyl)methyl-(3-naphthalen-1-ylpropanoyl)amino]-N-propylbutanamide (CID 100595884) is (2S)-2-[(3,4-dichlorophenyl)methyl-(3-naphthalen-1-ylpropanoyl)amino]-N-propylbutanamide.
What is the SMILES notation for (2S)-2-[(3,4-dichlorophenyl)methyl-(3-naphthalen-1-ylpropanoyl)amino]-N-propylbutanamide?
The canonical SMILES for (2S)-2-[(3,4-dichlorophenyl)methyl-(3-naphthalen-1-ylpropanoyl)amino]-N-propylbutanamide is CCCNC(=O)[C@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCc1cccc2ccccc12.
What is the InChIKey of (2S)-2-[(3,4-dichlorophenyl)methyl-(3-naphthalen-1-ylpropanoyl)amino]-N-propylbutanamide?
The InChIKey is KTJFGSLRMWVAPG-VWLOTQADSA-N. The full InChI is InChI=1S/C27H30Cl2N2O2/c1-3-16-30-27(33)25(4-2)31(18-19-12-14-23(28)24(29)17-19)26(32)15-13-21-10-7-9-20-8-5-6-11-22(20)21/h5-12,14,17,25H,3-4,13,15-16,18H2,1-2H3,(H,30,33)/t25-/m0/s1.
What are the key properties of (2S)-2-[(3,4-dichlorophenyl)methyl-(3-naphthalen-1-ylpropanoyl)amino]-N-propylbutanamide?
(2S)-2-[(3,4-dichlorophenyl)methyl-(3-naphthalen-1-ylpropanoyl)amino]-N-propylbutanamide has a molecular weight of 485.46 g/mol, XLogP of 6.41, 10 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-naphthalen-1-ylpropanoyl)amino]-N-propylbutanamide is sourced from PubChem (CID 100595884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).