(2S)-N-[(2S)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[3-(3,4-diethoxyphenyl)propanoyl]amino]butanamide

C28H39ClN2O4 — CID 100696156

IUPAC(2S)-N-[(2S)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[3-(3,4-diethoxyphenyl)propanoyl]amino]butanamide
SMILESCCOc1ccc(CCC(=O)N(Cc2ccccc2Cl)[C@@H](CC)C(=O)N[C@@H](C)CC)cc1OCC
InChIInChI=1S/C28H39ClN2O4/c1-6-20(5)30-28(33)24(7-2)31(19-22-12-10-11-13-23(22)29)27(32)17-15-21-14-16-25(34-8-3)26(18-21)35-9-4/h10-14,16,18,20,24H,6-9,15,17,19H2,1-5H3,(H,30,33)/t20-,24-/m0/s1
InChIKeyCCDBZUOJGSBNGM-RDPSFJRHSA-N
MW503.08 g/mol
LogP5.79
Rot. Bonds14

About (2S)-N-[(2S)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[3-(3,4-diethoxyphenyl)propanoyl]amino]butanamide

(2S)-N-[(2S)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[3-(3,4-diethoxyphenyl)propanoyl]amino]butanamide (PubChem CID 100696156) has the molecular formula C28H39ClN2O4 and a molecular weight of 503.08 g/mol. Its IUPAC name is (2S)-N-[(2S)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[3-(3,4-diethoxyphenyl)propanoyl]amino]butanamide.

Molecular Properties

Compound Name(2S)-N-[(2S)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[3-(3,4-diethoxyphenyl)propanoyl]amino]butanamide
PubChem CID100696156
Molecular FormulaC28H39ClN2O4
Molecular Weight503.08 g/mol
Exact Mass502.26
IUPAC Name(2S)-N-[(2S)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[3-(3,4-diethoxyphenyl)propanoyl]amino]butanamide
SMILESCCOc1ccc(CCC(=O)N(Cc2ccccc2Cl)[C@@H](CC)C(=O)N[C@@H](C)CC)cc1OCC
InChIInChI=1S/C28H39ClN2O4/c1-6-20(5)30-28(33)24(7-2)31(19-22-12-10-11-13-23(22)29)27(32)17-15-21-14-16-25(34-8-3)26(18-21)35-9-4/h10-14,16,18,20,24H,6-9,15,17,19H2,1-5H3,(H,30,33)/t20-,24-/m0/s1
InChIKeyCCDBZUOJGSBNGM-RDPSFJRHSA-N
XLogP5.79
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.08
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(2-chlorophenyl)methyl-[3-(3,4-diethoxyphenyl)propanoyl]amino]-N-propan-2-ylbutanamide
CID 132678168
(2R)-N-[(2S)-butan-2-yl]-2-[(2,6-dichlorophenyl)methyl-[3-(3,4-diethoxyphenyl)propanoyl]amino]butanamide
CID 100741421
(2R)-2-[benzyl-[3-(3,4-diethoxyphenyl)propanoyl]amino]-N-[(2S)-butan-2-yl]butanamide
CID 100650886
2-[benzyl-[3-(3,4-diethoxyphenyl)propanoyl]amino]-N-butan-2-ylbutanamide
CID 132721965
(2R)-N-[(2R)-butan-2-yl]-2-[(4-chlorophenyl)methyl-[3-(3,4-diethoxyphenyl)propanoyl]amino]butanamide
CID 100706211
(2R)-N-[(2S)-butan-2-yl]-2-[3-(4-tert-butylphenyl)propanoyl-[(2-chlorophenyl)methyl]amino]butanamide
CID 100693866
(2S)-N-[(2S)-butan-2-yl]-2-[3-(3,4-dimethoxyphenyl)propanoyl-[(2-methylphenyl)methyl]amino]butanamide
CID 100664214
(2S)-2-[benzyl-[3-(3,4-diethoxyphenyl)propanoyl]amino]-N-[(2R)-butan-2-yl]propanamide
CID 100522007
(2R)-N-[(2S)-butan-2-yl]-2-[(3,4-dichlorophenyl)methyl-[3-(3,4-diethoxyphenyl)propanoyl]amino]propanamide
CID 100589664
(2R)-N-[(2S)-butan-2-yl]-2-[(2,4-dichlorophenyl)methyl-(3-phenylpropanoyl)amino]butanamide
CID 100717397
(2R)-N-[(2R)-butan-2-yl]-2-[[2-(2-chlorophenyl)acetyl]-[(2-chlorophenyl)methyl]amino]butanamide
CID 100697908
N-butan-2-yl-2-[(3,4-dichlorophenyl)methyl-[3-(3,4-dimethoxyphenyl)propanoyl]amino]butanamide
CID 132728177

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[3-(3,4-diethoxyphenyl)propanoyl]amino]butanamide?
The IUPAC name of (2S)-N-[(2S)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[3-(3,4-diethoxyphenyl)propanoyl]amino]butanamide (CID 100696156) is (2S)-N-[(2S)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[3-(3,4-diethoxyphenyl)propanoyl]amino]butanamide.
What is the SMILES notation for (2S)-N-[(2S)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[3-(3,4-diethoxyphenyl)propanoyl]amino]butanamide?
The canonical SMILES for (2S)-N-[(2S)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[3-(3,4-diethoxyphenyl)propanoyl]amino]butanamide is CCOc1ccc(CCC(=O)N(Cc2ccccc2Cl)[C@@H](CC)C(=O)N[C@@H](C)CC)cc1OCC.
What is the InChIKey of (2S)-N-[(2S)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[3-(3,4-diethoxyphenyl)propanoyl]amino]butanamide?
The InChIKey is CCDBZUOJGSBNGM-RDPSFJRHSA-N. The full InChI is InChI=1S/C28H39ClN2O4/c1-6-20(5)30-28(33)24(7-2)31(19-22-12-10-11-13-23(22)29)27(32)17-15-21-14-16-25(34-8-3)26(18-21)35-9-4/h10-14,16,18,20,24H,6-9,15,17,19H2,1-5H3,(H,30,33)/t20-,24-/m0/s1.
What are the key properties of (2S)-N-[(2S)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[3-(3,4-diethoxyphenyl)propanoyl]amino]butanamide?
(2S)-N-[(2S)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[3-(3,4-diethoxyphenyl)propanoyl]amino]butanamide has a molecular weight of 503.08 g/mol, XLogP of 5.79, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2S)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[3-(3,4-diethoxyphenyl)propanoyl]amino]butanamide is sourced from PubChem (CID 100696156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).