(2S)-N-[(2R)-butan-2-yl]-2-[(2,4-dichlorophenyl)methyl-(3-naphthalen-1-ylpropanoyl)amino]propanamide

C27H30Cl2N2O2 — CID 100582982

IUPAC(2S)-N-[(2R)-butan-2-yl]-2-[(2,4-dichlorophenyl)methyl-(3-naphthalen-1-ylpropanoyl)amino]propanamide
SMILESCC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CCc1cccc2ccccc12
InChIInChI=1S/C27H30Cl2N2O2/c1-4-18(2)30-27(33)19(3)31(17-22-12-14-23(28)16-25(22)29)26(32)15-13-21-10-7-9-20-8-5-6-11-24(20)21/h5-12,14,16,18-19H,4,13,15,17H2,1-3H3,(H,30,33)/t18-,19+/m1/s1
InChIKeyLPIBNDFABOCJSJ-MOPGFXCFSA-N
MW485.46 g/mol
LogP6.41
Rot. Bonds9

About (2S)-N-[(2R)-butan-2-yl]-2-[(2,4-dichlorophenyl)methyl-(3-naphthalen-1-ylpropanoyl)amino]propanamide

(2S)-N-[(2R)-butan-2-yl]-2-[(2,4-dichlorophenyl)methyl-(3-naphthalen-1-ylpropanoyl)amino]propanamide (PubChem CID 100582982) has the molecular formula C27H30Cl2N2O2 and a molecular weight of 485.46 g/mol. Its IUPAC name is (2S)-N-[(2R)-butan-2-yl]-2-[(2,4-dichlorophenyl)methyl-(3-naphthalen-1-ylpropanoyl)amino]propanamide.

Molecular Properties

Compound Name(2S)-N-[(2R)-butan-2-yl]-2-[(2,4-dichlorophenyl)methyl-(3-naphthalen-1-ylpropanoyl)amino]propanamide
PubChem CID100582982
Molecular FormulaC27H30Cl2N2O2
Molecular Weight485.46 g/mol
Exact Mass484.17
IUPAC Name(2S)-N-[(2R)-butan-2-yl]-2-[(2,4-dichlorophenyl)methyl-(3-naphthalen-1-ylpropanoyl)amino]propanamide
SMILESCC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CCc1cccc2ccccc12
InChIInChI=1S/C27H30Cl2N2O2/c1-4-18(2)30-27(33)19(3)31(17-22-12-14-23(28)16-25(22)29)26(32)15-13-21-10-7-9-20-8-5-6-11-24(20)21/h5-12,14,16,18-19H,4,13,15,17H2,1-3H3,(H,30,33)/t18-,19+/m1/s1
InChIKeyLPIBNDFABOCJSJ-MOPGFXCFSA-N
XLogP6.41
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
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

(2S)-N-[(2R)-butan-2-yl]-2-[(2-chlorophenyl)methyl-(3-naphthalen-1-ylpropanoyl)amino]propanamide
CID 100557658
(2R)-N-[(2S)-butan-2-yl]-2-[(2,4-dichlorophenyl)methyl-(3-phenylpropanoyl)amino]propanamide
CID 100576679
N-butan-2-yl-2-[(2,4-dichlorophenyl)methyl-(3-phenylpropanoyl)amino]propanamide
CID 132712827
N-[(2S)-1-[[(2S)-butan-2-yl]amino]-1-oxopropan-2-yl]-N-[(2,4-dichlorophenyl)methyl]butanamide
CID 100583518
(2R)-N-[(2S)-butan-2-yl]-2-[(2-methylphenyl)methyl-(3-naphthalen-1-ylpropanoyl)amino]propanamide
CID 100531489
(2R)-N-[(2R)-butan-2-yl]-2-[(2,4-dichlorophenyl)methyl-(2-naphthalen-1-yloxyacetyl)amino]propanamide
CID 100581289
(2R)-N-[(2R)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[2-(2,4-dichlorophenyl)acetyl]amino]propanamide
CID 100558374
(2R)-2-[(2,4-dichlorophenyl)methyl-(3-naphthalen-1-ylpropanoyl)amino]-N-propylbutanamide
CID 100589316
N-butan-2-yl-2-[(2,4-dichlorophenyl)methyl-[2-(2-fluorophenyl)acetyl]amino]propanamide
CID 132713849
(2R)-N-[(2R)-butan-2-yl]-2-[(3-methylphenyl)methyl-(3-naphthalen-1-ylpropanoyl)amino]propanamide
CID 100540105
2-[3-benzylsulfanylpropanoyl-[(2,4-dichlorophenyl)methyl]amino]-N-butan-2-ylpropanamide
CID 132725389
N-cyclohexyl-2-[(2,4-dichlorophenyl)methyl-(3-naphthalen-1-ylpropanoyl)amino]butanamide
CID 132622824

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2R)-butan-2-yl]-2-[(2,4-dichlorophenyl)methyl-(3-naphthalen-1-ylpropanoyl)amino]propanamide?
The IUPAC name of (2S)-N-[(2R)-butan-2-yl]-2-[(2,4-dichlorophenyl)methyl-(3-naphthalen-1-ylpropanoyl)amino]propanamide (CID 100582982) is (2S)-N-[(2R)-butan-2-yl]-2-[(2,4-dichlorophenyl)methyl-(3-naphthalen-1-ylpropanoyl)amino]propanamide.
What is the SMILES notation for (2S)-N-[(2R)-butan-2-yl]-2-[(2,4-dichlorophenyl)methyl-(3-naphthalen-1-ylpropanoyl)amino]propanamide?
The canonical SMILES for (2S)-N-[(2R)-butan-2-yl]-2-[(2,4-dichlorophenyl)methyl-(3-naphthalen-1-ylpropanoyl)amino]propanamide is CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CCc1cccc2ccccc12.
What is the InChIKey of (2S)-N-[(2R)-butan-2-yl]-2-[(2,4-dichlorophenyl)methyl-(3-naphthalen-1-ylpropanoyl)amino]propanamide?
The InChIKey is LPIBNDFABOCJSJ-MOPGFXCFSA-N. The full InChI is InChI=1S/C27H30Cl2N2O2/c1-4-18(2)30-27(33)19(3)31(17-22-12-14-23(28)16-25(22)29)26(32)15-13-21-10-7-9-20-8-5-6-11-24(20)21/h5-12,14,16,18-19H,4,13,15,17H2,1-3H3,(H,30,33)/t18-,19+/m1/s1.
What are the key properties of (2S)-N-[(2R)-butan-2-yl]-2-[(2,4-dichlorophenyl)methyl-(3-naphthalen-1-ylpropanoyl)amino]propanamide?
(2S)-N-[(2R)-butan-2-yl]-2-[(2,4-dichlorophenyl)methyl-(3-naphthalen-1-ylpropanoyl)amino]propanamide has a molecular weight of 485.46 g/mol, XLogP of 6.41, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2R)-butan-2-yl]-2-[(2,4-dichlorophenyl)methyl-(3-naphthalen-1-ylpropanoyl)amino]propanamide is sourced from PubChem (CID 100582982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).