(2S)-N-[(2S)-butan-2-yl]-2-[[2-(4-chlorophenoxy)acetyl]-[(2-chlorophenyl)methyl]amino]butanamide

C23H28Cl2N2O3 — CID 100688005

IUPAC(2S)-N-[(2S)-butan-2-yl]-2-[[2-(4-chlorophenoxy)acetyl]-[(2-chlorophenyl)methyl]amino]butanamide
SMILESCC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccccc1Cl)C(=O)COc1ccc(Cl)cc1
InChIInChI=1S/C23H28Cl2N2O3/c1-4-16(3)26-23(29)21(5-2)27(14-17-8-6-7-9-20(17)25)22(28)15-30-19-12-10-18(24)11-13-19/h6-13,16,21H,4-5,14-15H2,1-3H3,(H,26,29)/t16-,21-/m0/s1
InChIKeyTWBQSFHPYTZHOT-KKSFZXQISA-N
MW451.39 g/mol
LogP5.09
Rot. Bonds10

About (2S)-N-[(2S)-butan-2-yl]-2-[[2-(4-chlorophenoxy)acetyl]-[(2-chlorophenyl)methyl]amino]butanamide

(2S)-N-[(2S)-butan-2-yl]-2-[[2-(4-chlorophenoxy)acetyl]-[(2-chlorophenyl)methyl]amino]butanamide (PubChem CID 100688005) has the molecular formula C23H28Cl2N2O3 and a molecular weight of 451.39 g/mol. Its IUPAC name is (2S)-N-[(2S)-butan-2-yl]-2-[[2-(4-chlorophenoxy)acetyl]-[(2-chlorophenyl)methyl]amino]butanamide.

Molecular Properties

Compound Name(2S)-N-[(2S)-butan-2-yl]-2-[[2-(4-chlorophenoxy)acetyl]-[(2-chlorophenyl)methyl]amino]butanamide
PubChem CID100688005
Molecular FormulaC23H28Cl2N2O3
Molecular Weight451.39 g/mol
Exact Mass450.15
IUPAC Name(2S)-N-[(2S)-butan-2-yl]-2-[[2-(4-chlorophenoxy)acetyl]-[(2-chlorophenyl)methyl]amino]butanamide
SMILESCC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccccc1Cl)C(=O)COc1ccc(Cl)cc1
InChIInChI=1S/C23H28Cl2N2O3/c1-4-16(3)26-23(29)21(5-2)27(14-17-8-6-7-9-20(17)25)22(28)15-30-19-12-10-18(24)11-13-19/h6-13,16,21H,4-5,14-15H2,1-3H3,(H,26,29)/t16-,21-/m0/s1
InChIKeyTWBQSFHPYTZHOT-KKSFZXQISA-N
XLogP5.09
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.39
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[2-(4-chlorophenoxy)acetyl]-[(2-chlorophenyl)methyl]amino]-N-propan-2-ylbutanamide
CID 132671217
(2S)-N-[(2R)-butan-2-yl]-2-[[2-(4-chlorophenoxy)acetyl]-[(2-chlorophenyl)methyl]amino]propanamide
CID 100550069
(2S)-N-[(2S)-butan-2-yl]-2-[[2-(4-chlorophenoxy)acetyl]-[(2,6-dichlorophenyl)methyl]amino]butanamide
CID 100735357
(2S)-N-[(2S)-butan-2-yl]-2-[[2-(3-chlorophenoxy)acetyl]-[(2-chlorophenyl)methyl]amino]butanamide
CID 100697483
(2R)-2-[benzyl-[2-(4-chlorophenoxy)acetyl]amino]-N-[(2S)-butan-2-yl]butanamide
CID 100640525
N-butan-2-yl-2-[(2,4-dichlorophenyl)methyl-[2-(4-methylphenoxy)acetyl]amino]butanamide
CID 132721077
(2S)-N-[(2R)-butan-2-yl]-2-[(2,4-dichlorophenyl)methyl-[2-(4-methoxyphenoxy)acetyl]amino]butanamide
CID 100716634
(2R)-2-[[2-(4-bromo-3,5-dimethylphenoxy)acetyl]-[(2-chlorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]butanamide
CID 100694707
N-butan-2-yl-2-[(2,4-dichlorophenyl)methyl-[2-(4-ethylphenoxy)acetyl]amino]butanamide
CID 132724807
(2S)-N-[(2R)-butan-2-yl]-2-[[2-(4-chlorophenyl)acetyl]-[(2-chlorophenyl)methyl]amino]butanamide
CID 100693779
(2R)-N-[(2S)-butan-2-yl]-2-[(2,6-dichlorophenyl)methyl-(2-phenoxyacetyl)amino]butanamide
CID 100735263
(2S)-N-[(2S)-butan-2-yl]-2-[[2-(3-chlorophenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]butanamide
CID 100725144

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-butan-2-yl]-2-[[2-(4-chlorophenoxy)acetyl]-[(2-chlorophenyl)methyl]amino]butanamide?
The IUPAC name of (2S)-N-[(2S)-butan-2-yl]-2-[[2-(4-chlorophenoxy)acetyl]-[(2-chlorophenyl)methyl]amino]butanamide (CID 100688005) is (2S)-N-[(2S)-butan-2-yl]-2-[[2-(4-chlorophenoxy)acetyl]-[(2-chlorophenyl)methyl]amino]butanamide.
What is the SMILES notation for (2S)-N-[(2S)-butan-2-yl]-2-[[2-(4-chlorophenoxy)acetyl]-[(2-chlorophenyl)methyl]amino]butanamide?
The canonical SMILES for (2S)-N-[(2S)-butan-2-yl]-2-[[2-(4-chlorophenoxy)acetyl]-[(2-chlorophenyl)methyl]amino]butanamide is CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccccc1Cl)C(=O)COc1ccc(Cl)cc1.
What is the InChIKey of (2S)-N-[(2S)-butan-2-yl]-2-[[2-(4-chlorophenoxy)acetyl]-[(2-chlorophenyl)methyl]amino]butanamide?
The InChIKey is TWBQSFHPYTZHOT-KKSFZXQISA-N. The full InChI is InChI=1S/C23H28Cl2N2O3/c1-4-16(3)26-23(29)21(5-2)27(14-17-8-6-7-9-20(17)25)22(28)15-30-19-12-10-18(24)11-13-19/h6-13,16,21H,4-5,14-15H2,1-3H3,(H,26,29)/t16-,21-/m0/s1.
What are the key properties of (2S)-N-[(2S)-butan-2-yl]-2-[[2-(4-chlorophenoxy)acetyl]-[(2-chlorophenyl)methyl]amino]butanamide?
(2S)-N-[(2S)-butan-2-yl]-2-[[2-(4-chlorophenoxy)acetyl]-[(2-chlorophenyl)methyl]amino]butanamide has a molecular weight of 451.39 g/mol, XLogP of 5.09, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2S)-butan-2-yl]-2-[[2-(4-chlorophenoxy)acetyl]-[(2-chlorophenyl)methyl]amino]butanamide is sourced from PubChem (CID 100688005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).