(2S)-N-[(2S)-2-cyano-3-methylbutan-2-yl]-2-[[2-(3,4-dichloroanilino)-2-oxoethyl]-methylamino]propanamide

C18H24Cl2N4O2 — CID 30926146

IUPAC(2S)-N-[(2S)-2-cyano-3-methylbutan-2-yl]-2-[[2-(3,4-dichloroanilino)-2-oxoethyl]-methylamino]propanamide
SMILESCC(C)[C@@](C)(C#N)NC(=O)[C@H](C)N(C)CC(=O)Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C18H24Cl2N4O2/c1-11(2)18(4,10-21)23-17(26)12(3)24(5)9-16(25)22-13-6-7-14(19)15(20)8-13/h6-8,11-12H,9H2,1-5H3,(H,22,25)(H,23,26)/t12-,18+/m0/s1
InChIKeyKNQMFIOGMSBIBG-KPZWWZAWSA-N
MW399.32 g/mol
LogP3.31
Rot. Bonds7

About (2S)-N-[(2S)-2-cyano-3-methylbutan-2-yl]-2-[[2-(3,4-dichloroanilino)-2-oxoethyl]-methylamino]propanamide

(2S)-N-[(2S)-2-cyano-3-methylbutan-2-yl]-2-[[2-(3,4-dichloroanilino)-2-oxoethyl]-methylamino]propanamide (PubChem CID 30926146) has the molecular formula C18H24Cl2N4O2 and a molecular weight of 399.32 g/mol. Its IUPAC name is (2S)-N-[(2S)-2-cyano-3-methylbutan-2-yl]-2-[[2-(3,4-dichloroanilino)-2-oxoethyl]-methylamino]propanamide.

Molecular Properties

Compound Name(2S)-N-[(2S)-2-cyano-3-methylbutan-2-yl]-2-[[2-(3,4-dichloroanilino)-2-oxoethyl]-methylamino]propanamide
PubChem CID30926146
Molecular FormulaC18H24Cl2N4O2
Molecular Weight399.32 g/mol
Exact Mass398.13
IUPAC Name(2S)-N-[(2S)-2-cyano-3-methylbutan-2-yl]-2-[[2-(3,4-dichloroanilino)-2-oxoethyl]-methylamino]propanamide
SMILESCC(C)[C@@](C)(C#N)NC(=O)[C@H](C)N(C)CC(=O)Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C18H24Cl2N4O2/c1-11(2)18(4,10-21)23-17(26)12(3)24(5)9-16(25)22-13-6-7-14(19)15(20)8-13/h6-8,11-12H,9H2,1-5H3,(H,22,25)(H,23,26)/t12-,18+/m0/s1
InChIKeyKNQMFIOGMSBIBG-KPZWWZAWSA-N
XLogP3.31
TPSA85.23 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.32
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-cyanophenyl)-2-[[2-(3,4-dichloroanilino)-2-oxoethyl]-methylamino]propanamide
CID 55351803
2-[[2-(3,4-dichloroanilino)-2-oxoethyl]-methylamino]-N-(2,2,2-trifluoroethyl)propanamide
CID 78787931
N-(3,4-dichlorophenyl)-2-[methyl(propan-2-yl)amino]acetamide
CID 17430297
(2S)-N-(2-chloro-5-nitrophenyl)-2-[[2-(3,4-dichloroanilino)-2-oxoethyl]-methylamino]propanamide
CID 41093919
(2R)-2-[[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-methylamino]-N-(4-cyanophenyl)propanamide
CID 2462077
N-(cyclopentylcarbamoyl)-2-[[2-(3,4-dichloroanilino)-2-oxoethyl]-methylamino]propanamide
CID 46630518
N-(5-chloro-2-methoxyphenyl)-2-[[2-(3,4-dichloroanilino)-2-oxoethyl]-methylamino]propanamide
CID 46801808
(2R)-N-(cyclohexylcarbamoyl)-2-[[2-(3,4-dichloroanilino)-2-oxoethyl]-methylamino]propanamide
CID 40817156
2-[3-cyanopropyl(methyl)amino]-N-(3,4-dichlorophenyl)acetamide
CID 17415308
(2R)-N-carbamoyl-2-[[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-methylamino]propanamide
CID 38349898
2-[[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-methylamino]-N-(2-cyanophenyl)propanamide
CID 46561910
N-(3,4-dichlorophenyl)-2-[[(2R)-1-(4-ethylpiperazin-1-yl)-1-oxopropan-2-yl]-methylamino]acetamide
CID 9198085

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-2-cyano-3-methylbutan-2-yl]-2-[[2-(3,4-dichloroanilino)-2-oxoethyl]-methylamino]propanamide?
The IUPAC name of (2S)-N-[(2S)-2-cyano-3-methylbutan-2-yl]-2-[[2-(3,4-dichloroanilino)-2-oxoethyl]-methylamino]propanamide (CID 30926146) is (2S)-N-[(2S)-2-cyano-3-methylbutan-2-yl]-2-[[2-(3,4-dichloroanilino)-2-oxoethyl]-methylamino]propanamide.
What is the SMILES notation for (2S)-N-[(2S)-2-cyano-3-methylbutan-2-yl]-2-[[2-(3,4-dichloroanilino)-2-oxoethyl]-methylamino]propanamide?
The canonical SMILES for (2S)-N-[(2S)-2-cyano-3-methylbutan-2-yl]-2-[[2-(3,4-dichloroanilino)-2-oxoethyl]-methylamino]propanamide is CC(C)[C@@](C)(C#N)NC(=O)[C@H](C)N(C)CC(=O)Nc1ccc(Cl)c(Cl)c1.
What is the InChIKey of (2S)-N-[(2S)-2-cyano-3-methylbutan-2-yl]-2-[[2-(3,4-dichloroanilino)-2-oxoethyl]-methylamino]propanamide?
The InChIKey is KNQMFIOGMSBIBG-KPZWWZAWSA-N. The full InChI is InChI=1S/C18H24Cl2N4O2/c1-11(2)18(4,10-21)23-17(26)12(3)24(5)9-16(25)22-13-6-7-14(19)15(20)8-13/h6-8,11-12H,9H2,1-5H3,(H,22,25)(H,23,26)/t12-,18+/m0/s1.
What are the key properties of (2S)-N-[(2S)-2-cyano-3-methylbutan-2-yl]-2-[[2-(3,4-dichloroanilino)-2-oxoethyl]-methylamino]propanamide?
(2S)-N-[(2S)-2-cyano-3-methylbutan-2-yl]-2-[[2-(3,4-dichloroanilino)-2-oxoethyl]-methylamino]propanamide has a molecular weight of 399.32 g/mol, XLogP of 3.31, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2S)-2-cyano-3-methylbutan-2-yl]-2-[[2-(3,4-dichloroanilino)-2-oxoethyl]-methylamino]propanamide is sourced from PubChem (CID 30926146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).