(2R)-N-[(2S)-butan-2-yl]-2-[(2,6-dichlorophenyl)methyl-(3-naphthalen-1-ylpropanoyl)amino]butanamide

C28H32Cl2N2O2 — CID 100742120

IUPAC(2R)-N-[(2S)-butan-2-yl]-2-[(2,6-dichlorophenyl)methyl-(3-naphthalen-1-ylpropanoyl)amino]butanamide
SMILESCC[C@H](C(=O)N[C@@H](C)CC)N(Cc1c(Cl)cccc1Cl)C(=O)CCc1cccc2ccccc12
InChIInChI=1S/C28H32Cl2N2O2/c1-4-19(3)31-28(34)26(5-2)32(18-23-24(29)14-9-15-25(23)30)27(33)17-16-21-12-8-11-20-10-6-7-13-22(20)21/h6-15,19,26H,4-5,16-18H2,1-3H3,(H,31,34)/t19-,26+/m0/s1
InChIKeyQHZOXTHHQBSRRL-AFMDSPMNSA-N
MW499.48 g/mol
LogP6.80
Rot. Bonds10

About (2R)-N-[(2S)-butan-2-yl]-2-[(2,6-dichlorophenyl)methyl-(3-naphthalen-1-ylpropanoyl)amino]butanamide

(2R)-N-[(2S)-butan-2-yl]-2-[(2,6-dichlorophenyl)methyl-(3-naphthalen-1-ylpropanoyl)amino]butanamide (PubChem CID 100742120) has the molecular formula C28H32Cl2N2O2 and a molecular weight of 499.48 g/mol. Its IUPAC name is (2R)-N-[(2S)-butan-2-yl]-2-[(2,6-dichlorophenyl)methyl-(3-naphthalen-1-ylpropanoyl)amino]butanamide.

Molecular Properties

Compound Name(2R)-N-[(2S)-butan-2-yl]-2-[(2,6-dichlorophenyl)methyl-(3-naphthalen-1-ylpropanoyl)amino]butanamide
PubChem CID100742120
Molecular FormulaC28H32Cl2N2O2
Molecular Weight499.48 g/mol
Exact Mass498.18
IUPAC Name(2R)-N-[(2S)-butan-2-yl]-2-[(2,6-dichlorophenyl)methyl-(3-naphthalen-1-ylpropanoyl)amino]butanamide
SMILESCC[C@H](C(=O)N[C@@H](C)CC)N(Cc1c(Cl)cccc1Cl)C(=O)CCc1cccc2ccccc12
InChIInChI=1S/C28H32Cl2N2O2/c1-4-19(3)31-28(34)26(5-2)32(18-23-24(29)14-9-15-25(23)30)27(33)17-16-21-12-8-11-20-10-6-7-13-22(20)21/h6-15,19,26H,4-5,16-18H2,1-3H3,(H,31,34)/t19-,26+/m0/s1
InChIKeyQHZOXTHHQBSRRL-AFMDSPMNSA-N
XLogP6.80
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.48
LogP ≤ 56.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(2,6-dichlorophenyl)methyl-(3-naphthalen-1-ylpropanoyl)amino]-N-ethylbutanamide
CID 132943358
(2R)-N-[(2R)-butan-2-yl]-2-[[2-(2,6-dichlorophenyl)acetyl]-[(2,6-dichlorophenyl)methyl]amino]butanamide
CID 100742824
(2S)-N-[(2R)-butan-2-yl]-2-[(2-chlorophenyl)methyl-(3-naphthalen-1-ylpropanoyl)amino]propanamide
CID 100557658
(2R)-N-[(2R)-butan-2-yl]-2-[(2,6-dichlorophenyl)methyl-(2-phenylacetyl)amino]butanamide
CID 100735474
(2R)-N-[(2S)-butan-2-yl]-2-[(2,6-dichlorophenyl)methyl-(3,3-diphenylpropanoyl)amino]butanamide
CID 100741054
(2S)-N-[(2S)-butan-2-yl]-2-[[2-(4-chlorophenyl)acetyl]-[(2,6-dichlorophenyl)methyl]amino]butanamide
CID 100739752
(2R)-N-[(2S)-butan-2-yl]-2-[(2,6-dichlorophenyl)methyl-[3-(3,4-diethoxyphenyl)propanoyl]amino]butanamide
CID 100741421
(2S)-N-[(2R)-butan-2-yl]-2-[(2,4-dichlorophenyl)methyl-(3-naphthalen-1-ylpropanoyl)amino]propanamide
CID 100582982
(2S)-N-[(2S)-butan-2-yl]-2-[[2-(3,4-dichlorophenyl)acetyl]-[(2,6-dichlorophenyl)methyl]amino]butanamide
CID 100742780
(2R)-N-[(2S)-butan-2-yl]-2-[(2,6-dichlorophenyl)methyl-(2-phenoxyacetyl)amino]butanamide
CID 100735263
N-[1-(butan-2-ylamino)-1-oxopropan-2-yl]-N-[(2,6-dichlorophenyl)methyl]butanamide
CID 132702261
N-[(2S)-1-[[(2R)-butan-2-yl]amino]-1-oxopropan-2-yl]-N-[(2,6-dichlorophenyl)methyl]butanamide
CID 100599256

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(2S)-butan-2-yl]-2-[(2,6-dichlorophenyl)methyl-(3-naphthalen-1-ylpropanoyl)amino]butanamide?
The IUPAC name of (2R)-N-[(2S)-butan-2-yl]-2-[(2,6-dichlorophenyl)methyl-(3-naphthalen-1-ylpropanoyl)amino]butanamide (CID 100742120) is (2R)-N-[(2S)-butan-2-yl]-2-[(2,6-dichlorophenyl)methyl-(3-naphthalen-1-ylpropanoyl)amino]butanamide.
What is the SMILES notation for (2R)-N-[(2S)-butan-2-yl]-2-[(2,6-dichlorophenyl)methyl-(3-naphthalen-1-ylpropanoyl)amino]butanamide?
The canonical SMILES for (2R)-N-[(2S)-butan-2-yl]-2-[(2,6-dichlorophenyl)methyl-(3-naphthalen-1-ylpropanoyl)amino]butanamide is CC[C@H](C(=O)N[C@@H](C)CC)N(Cc1c(Cl)cccc1Cl)C(=O)CCc1cccc2ccccc12.
What is the InChIKey of (2R)-N-[(2S)-butan-2-yl]-2-[(2,6-dichlorophenyl)methyl-(3-naphthalen-1-ylpropanoyl)amino]butanamide?
The InChIKey is QHZOXTHHQBSRRL-AFMDSPMNSA-N. The full InChI is InChI=1S/C28H32Cl2N2O2/c1-4-19(3)31-28(34)26(5-2)32(18-23-24(29)14-9-15-25(23)30)27(33)17-16-21-12-8-11-20-10-6-7-13-22(20)21/h6-15,19,26H,4-5,16-18H2,1-3H3,(H,31,34)/t19-,26+/m0/s1.
What are the key properties of (2R)-N-[(2S)-butan-2-yl]-2-[(2,6-dichlorophenyl)methyl-(3-naphthalen-1-ylpropanoyl)amino]butanamide?
(2R)-N-[(2S)-butan-2-yl]-2-[(2,6-dichlorophenyl)methyl-(3-naphthalen-1-ylpropanoyl)amino]butanamide has a molecular weight of 499.48 g/mol, XLogP of 6.80, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(2S)-butan-2-yl]-2-[(2,6-dichlorophenyl)methyl-(3-naphthalen-1-ylpropanoyl)amino]butanamide is sourced from PubChem (CID 100742120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).