(2S)-N-[(2S)-butan-2-yl]-2-[(2,6-dichlorophenyl)methyl-[2-(3,5-dimethoxyphenoxy)acetyl]amino]propanamide

C24H30Cl2N2O5 — CID 100596563

IUPAC(2S)-N-[(2S)-butan-2-yl]-2-[(2,6-dichlorophenyl)methyl-[2-(3,5-dimethoxyphenoxy)acetyl]amino]propanamide
SMILESCC[C@H](C)NC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)COc1cc(OC)cc(OC)c1
InChIInChI=1S/C24H30Cl2N2O5/c1-6-15(2)27-24(30)16(3)28(13-20-21(25)8-7-9-22(20)26)23(29)14-33-19-11-17(31-4)10-18(12-19)32-5/h7-12,15-16H,6,13-14H2,1-5H3,(H,27,30)/t15-,16-/m0/s1
InChIKeyYZWLLRRFSOIGKN-HOTGVXAUSA-N
MW497.42 g/mol
LogP4.72
Rot. Bonds11

About (2S)-N-[(2S)-butan-2-yl]-2-[(2,6-dichlorophenyl)methyl-[2-(3,5-dimethoxyphenoxy)acetyl]amino]propanamide

(2S)-N-[(2S)-butan-2-yl]-2-[(2,6-dichlorophenyl)methyl-[2-(3,5-dimethoxyphenoxy)acetyl]amino]propanamide (PubChem CID 100596563) has the molecular formula C24H30Cl2N2O5 and a molecular weight of 497.42 g/mol. Its IUPAC name is (2S)-N-[(2S)-butan-2-yl]-2-[(2,6-dichlorophenyl)methyl-[2-(3,5-dimethoxyphenoxy)acetyl]amino]propanamide.

Molecular Properties

Compound Name(2S)-N-[(2S)-butan-2-yl]-2-[(2,6-dichlorophenyl)methyl-[2-(3,5-dimethoxyphenoxy)acetyl]amino]propanamide
PubChem CID100596563
Molecular FormulaC24H30Cl2N2O5
Molecular Weight497.42 g/mol
Exact Mass496.15
IUPAC Name(2S)-N-[(2S)-butan-2-yl]-2-[(2,6-dichlorophenyl)methyl-[2-(3,5-dimethoxyphenoxy)acetyl]amino]propanamide
SMILESCC[C@H](C)NC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)COc1cc(OC)cc(OC)c1
InChIInChI=1S/C24H30Cl2N2O5/c1-6-15(2)27-24(30)16(3)28(13-20-21(25)8-7-9-22(20)26)23(29)14-33-19-11-17(31-4)10-18(12-19)32-5/h7-12,15-16H,6,13-14H2,1-5H3,(H,27,30)/t15-,16-/m0/s1
InChIKeyYZWLLRRFSOIGKN-HOTGVXAUSA-N
XLogP4.72
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.42
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-N-[(2R)-butan-2-yl]-2-[(2,6-dichlorophenyl)methyl-[2-(3,5-dimethoxyphenoxy)acetyl]amino]butanamide
CID 100740615
(2S)-N-[(2R)-butan-2-yl]-2-[[2-(3-chlorophenoxy)acetyl]-[(2,6-dichlorophenyl)methyl]amino]propanamide
CID 100598935
(2S)-2-[[2-(4-bromo-3,5-dimethylphenoxy)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]propanamide
CID 100596303
(2R)-N-[(2R)-butan-2-yl]-2-[(2,6-dichlorophenyl)methyl-[2-(4-ethylphenoxy)acetyl]amino]propanamide
CID 100596896
(2S)-N-[(2S)-butan-2-yl]-2-[(2,6-dichlorophenyl)methyl-[2-(2-methoxyphenoxy)acetyl]amino]propanamide
CID 100591369
N-butan-2-yl-2-[[2-(2-chlorophenoxy)acetyl]-[(2,6-dichlorophenyl)methyl]amino]propanamide
CID 132722735
N-butan-2-yl-2-[[2-(3,5-dimethoxyphenoxy)acetyl]-[(4-methylphenyl)methyl]amino]propanamide
CID 132714668
(2S)-N-[(2S)-butan-2-yl]-2-[(2,6-dichlorophenyl)methyl-[2-(2,4-dimethylphenoxy)acetyl]amino]propanamide
CID 100599183
2-[(2-chlorophenyl)methyl-[2-(3,5-dimethoxyphenoxy)acetyl]amino]-N-propan-2-ylpropanamide
CID 132674608
(2S)-2-[(2,6-dichlorophenyl)methyl-[2-(3,5-dimethylphenoxy)acetyl]amino]-N-propan-2-ylpropanamide
CID 100708951
(2R)-2-[(2,6-dichlorophenyl)methyl-[2-(4-methoxyphenoxy)acetyl]amino]-N-propylpropanamide
CID 100510022
(2R)-N-[(2S)-butan-2-yl]-2-[(2,6-dichlorophenyl)methyl-(2-phenoxyacetyl)amino]butanamide
CID 100735263

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-butan-2-yl]-2-[(2,6-dichlorophenyl)methyl-[2-(3,5-dimethoxyphenoxy)acetyl]amino]propanamide?
The IUPAC name of (2S)-N-[(2S)-butan-2-yl]-2-[(2,6-dichlorophenyl)methyl-[2-(3,5-dimethoxyphenoxy)acetyl]amino]propanamide (CID 100596563) is (2S)-N-[(2S)-butan-2-yl]-2-[(2,6-dichlorophenyl)methyl-[2-(3,5-dimethoxyphenoxy)acetyl]amino]propanamide.
What is the SMILES notation for (2S)-N-[(2S)-butan-2-yl]-2-[(2,6-dichlorophenyl)methyl-[2-(3,5-dimethoxyphenoxy)acetyl]amino]propanamide?
The canonical SMILES for (2S)-N-[(2S)-butan-2-yl]-2-[(2,6-dichlorophenyl)methyl-[2-(3,5-dimethoxyphenoxy)acetyl]amino]propanamide is CC[C@H](C)NC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)COc1cc(OC)cc(OC)c1.
What is the InChIKey of (2S)-N-[(2S)-butan-2-yl]-2-[(2,6-dichlorophenyl)methyl-[2-(3,5-dimethoxyphenoxy)acetyl]amino]propanamide?
The InChIKey is YZWLLRRFSOIGKN-HOTGVXAUSA-N. The full InChI is InChI=1S/C24H30Cl2N2O5/c1-6-15(2)27-24(30)16(3)28(13-20-21(25)8-7-9-22(20)26)23(29)14-33-19-11-17(31-4)10-18(12-19)32-5/h7-12,15-16H,6,13-14H2,1-5H3,(H,27,30)/t15-,16-/m0/s1.
What are the key properties of (2S)-N-[(2S)-butan-2-yl]-2-[(2,6-dichlorophenyl)methyl-[2-(3,5-dimethoxyphenoxy)acetyl]amino]propanamide?
(2S)-N-[(2S)-butan-2-yl]-2-[(2,6-dichlorophenyl)methyl-[2-(3,5-dimethoxyphenoxy)acetyl]amino]propanamide has a molecular weight of 497.42 g/mol, XLogP of 4.72, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2S)-butan-2-yl]-2-[(2,6-dichlorophenyl)methyl-[2-(3,5-dimethoxyphenoxy)acetyl]amino]propanamide is sourced from PubChem (CID 100596563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).