(2S)-N-[(2S)-butan-2-yl]-2-[[2-(2,4-dichlorophenyl)acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide

C23H28Cl2N2O3 — CID 100609028

IUPAC(2S)-N-[(2S)-butan-2-yl]-2-[[2-(2,4-dichlorophenyl)acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide
SMILESCC[C@H](C)NC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)Cc1ccc(Cl)cc1Cl
InChIInChI=1S/C23H28Cl2N2O3/c1-5-15(2)26-23(29)16(3)27(14-17-7-6-8-20(11-17)30-4)22(28)12-18-9-10-19(24)13-21(18)25/h6-11,13,15-16H,5,12,14H2,1-4H3,(H,26,29)/t15-,16-/m0/s1
InChIKeyOMYSWIFLCQFUBB-HOTGVXAUSA-N
MW451.39 g/mol
LogP4.88
Rot. Bonds9

About (2S)-N-[(2S)-butan-2-yl]-2-[[2-(2,4-dichlorophenyl)acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide

(2S)-N-[(2S)-butan-2-yl]-2-[[2-(2,4-dichlorophenyl)acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide (PubChem CID 100609028) 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-(2,4-dichlorophenyl)acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide.

Molecular Properties

Compound Name(2S)-N-[(2S)-butan-2-yl]-2-[[2-(2,4-dichlorophenyl)acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide
PubChem CID100609028
Molecular FormulaC23H28Cl2N2O3
Molecular Weight451.39 g/mol
Exact Mass450.15
IUPAC Name(2S)-N-[(2S)-butan-2-yl]-2-[[2-(2,4-dichlorophenyl)acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide
SMILESCC[C@H](C)NC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)Cc1ccc(Cl)cc1Cl
InChIInChI=1S/C23H28Cl2N2O3/c1-5-15(2)26-23(29)16(3)27(14-17-7-6-8-20(11-17)30-4)22(28)12-18-9-10-19(24)13-21(18)25/h6-11,13,15-16H,5,12,14H2,1-4H3,(H,26,29)/t15-,16-/m0/s1
InChIKeyOMYSWIFLCQFUBB-HOTGVXAUSA-N
XLogP4.88
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.39
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-N-[(2R)-butan-2-yl]-2-[[2-(2,4-dichlorophenyl)acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide
CID 100624435
(2S)-N-[(2R)-butan-2-yl]-2-[[2-(4-chlorophenyl)acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide
CID 100605110
(2S)-N-[(2R)-butan-2-yl]-2-[(2,4-dichlorophenyl)methyl-[2-(4-methoxyphenyl)acetyl]amino]propanamide
CID 100582051
(2S)-N-[(2S)-butan-2-yl]-2-[[2-(2,4-dichlorophenyl)acetyl]-[(2,6-dichlorophenyl)methyl]amino]propanamide
CID 100599446
(2S)-2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-[(2S)-butan-2-yl]propanamide
CID 100606069
(2S)-N-[(2R)-butan-2-yl]-2-[3-(4-chlorophenyl)sulfanylpropanoyl-[(3-methoxyphenyl)methyl]amino]propanamide
CID 100600619
(2S)-N-[(2S)-butan-2-yl]-2-[[2-(2,4-dichlorophenyl)acetyl]-[(4-methylphenyl)methyl]amino]propanamide
CID 100549705
(2R)-N-[(2R)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[2-(2,4-dichlorophenyl)acetyl]amino]propanamide
CID 100558374
2-[(3-chlorophenyl)methyl-[2-(2,4-dichlorophenyl)acetyl]amino]-N-propan-2-ylpropanamide
CID 133245042
(2S)-N-[(2R)-butan-2-yl]-2-[[2-(3-chlorophenyl)acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide
CID 100624357
(2R)-N-[(2S)-butan-2-yl]-2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide
CID 100600476
(2S)-N-[(2S)-butan-2-yl]-2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide
CID 100600497

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-butan-2-yl]-2-[[2-(2,4-dichlorophenyl)acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide?
The IUPAC name of (2S)-N-[(2S)-butan-2-yl]-2-[[2-(2,4-dichlorophenyl)acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide (CID 100609028) is (2S)-N-[(2S)-butan-2-yl]-2-[[2-(2,4-dichlorophenyl)acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide.
What is the SMILES notation for (2S)-N-[(2S)-butan-2-yl]-2-[[2-(2,4-dichlorophenyl)acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide?
The canonical SMILES for (2S)-N-[(2S)-butan-2-yl]-2-[[2-(2,4-dichlorophenyl)acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide is CC[C@H](C)NC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)Cc1ccc(Cl)cc1Cl.
What is the InChIKey of (2S)-N-[(2S)-butan-2-yl]-2-[[2-(2,4-dichlorophenyl)acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide?
The InChIKey is OMYSWIFLCQFUBB-HOTGVXAUSA-N. The full InChI is InChI=1S/C23H28Cl2N2O3/c1-5-15(2)26-23(29)16(3)27(14-17-7-6-8-20(11-17)30-4)22(28)12-18-9-10-19(24)13-21(18)25/h6-11,13,15-16H,5,12,14H2,1-4H3,(H,26,29)/t15-,16-/m0/s1.
What are the key properties of (2S)-N-[(2S)-butan-2-yl]-2-[[2-(2,4-dichlorophenyl)acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide?
(2S)-N-[(2S)-butan-2-yl]-2-[[2-(2,4-dichlorophenyl)acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide has a molecular weight of 451.39 g/mol, XLogP of 4.88, 9 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-(2,4-dichlorophenyl)acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide is sourced from PubChem (CID 100609028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).