(2S)-N-[(2S)-butan-2-yl]-2-[[2-(2,4-dichlorophenyl)acetyl]-[(2,6-dichlorophenyl)methyl]amino]propanamide

C22H24Cl4N2O2 — CID 100599446

IUPAC(2S)-N-[(2S)-butan-2-yl]-2-[[2-(2,4-dichlorophenyl)acetyl]-[(2,6-dichlorophenyl)methyl]amino]propanamide
SMILESCC[C@H](C)NC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)Cc1ccc(Cl)cc1Cl
InChIInChI=1S/C22H24Cl4N2O2/c1-4-13(2)27-22(30)14(3)28(12-17-18(24)6-5-7-19(17)25)21(29)10-15-8-9-16(23)11-20(15)26/h5-9,11,13-14H,4,10,12H2,1-3H3,(H,27,30)/t13-,14-/m0/s1
InChIKeyFKFSFIHCYOSYTH-KBPBESRZSA-N
MW490.26 g/mol
LogP6.17
Rot. Bonds8

About (2S)-N-[(2S)-butan-2-yl]-2-[[2-(2,4-dichlorophenyl)acetyl]-[(2,6-dichlorophenyl)methyl]amino]propanamide

(2S)-N-[(2S)-butan-2-yl]-2-[[2-(2,4-dichlorophenyl)acetyl]-[(2,6-dichlorophenyl)methyl]amino]propanamide (PubChem CID 100599446) has the molecular formula C22H24Cl4N2O2 and a molecular weight of 490.26 g/mol. Its IUPAC name is (2S)-N-[(2S)-butan-2-yl]-2-[[2-(2,4-dichlorophenyl)acetyl]-[(2,6-dichlorophenyl)methyl]amino]propanamide.

Molecular Properties

Compound Name(2S)-N-[(2S)-butan-2-yl]-2-[[2-(2,4-dichlorophenyl)acetyl]-[(2,6-dichlorophenyl)methyl]amino]propanamide
PubChem CID100599446
Molecular FormulaC22H24Cl4N2O2
Molecular Weight490.26 g/mol
Exact Mass488.06
IUPAC Name(2S)-N-[(2S)-butan-2-yl]-2-[[2-(2,4-dichlorophenyl)acetyl]-[(2,6-dichlorophenyl)methyl]amino]propanamide
SMILESCC[C@H](C)NC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)Cc1ccc(Cl)cc1Cl
InChIInChI=1S/C22H24Cl4N2O2/c1-4-13(2)27-22(30)14(3)28(12-17-18(24)6-5-7-19(17)25)21(29)10-15-8-9-16(23)11-20(15)26/h5-9,11,13-14H,4,10,12H2,1-3H3,(H,27,30)/t13-,14-/m0/s1
InChIKeyFKFSFIHCYOSYTH-KBPBESRZSA-N
XLogP6.17
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.26
LogP ≤ 56.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-N-[(2R)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[2-(2,4-dichlorophenyl)acetyl]amino]propanamide
CID 100558374
(2R)-N-[(2R)-butan-2-yl]-2-[(2,6-dichlorophenyl)methyl-[2-(2-fluorophenyl)acetyl]amino]propanamide
CID 100599716
(2S)-N-[(2S)-butan-2-yl]-2-[(2,6-dichlorophenyl)methyl-[2-(2-methylphenyl)acetyl]amino]propanamide
CID 100599616
(2S)-N-[(2S)-butan-2-yl]-2-[[2-(2,4-dichlorophenyl)acetyl]-[(4-methylphenyl)methyl]amino]propanamide
CID 100549705
N-butan-2-yl-2-[(2,4-dichlorophenyl)methyl-[2-(2-fluorophenyl)acetyl]amino]propanamide
CID 132713849
(2S)-N-[(2S)-butan-2-yl]-2-[[2-(2,4-dichlorophenyl)acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide
CID 100609028
(2R)-N-[(2R)-butan-2-yl]-2-[[2-(4-chlorophenyl)acetyl]-[(2,4-dichlorophenyl)methyl]amino]propanamide
CID 100580244
N-[(2S)-1-[[(2R)-butan-2-yl]amino]-1-oxopropan-2-yl]-N-[(2,6-dichlorophenyl)methyl]butanamide
CID 100599256
N-[1-(butan-2-ylamino)-1-oxopropan-2-yl]-N-[(2,6-dichlorophenyl)methyl]butanamide
CID 132702261
(2S)-N-[(2R)-butan-2-yl]-2-[[2-(2,4-dichlorophenyl)acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide
CID 100624435
N-[(2S)-1-[[(2S)-butan-2-yl]amino]-1-oxopropan-2-yl]-N-[(2,4-dichlorophenyl)methyl]butanamide
CID 100583518
N-butan-2-yl-2-[[2-(2-chlorophenyl)acetyl]-[(4-chlorophenyl)methyl]amino]propanamide
CID 132709223

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-butan-2-yl]-2-[[2-(2,4-dichlorophenyl)acetyl]-[(2,6-dichlorophenyl)methyl]amino]propanamide?
The IUPAC name of (2S)-N-[(2S)-butan-2-yl]-2-[[2-(2,4-dichlorophenyl)acetyl]-[(2,6-dichlorophenyl)methyl]amino]propanamide (CID 100599446) is (2S)-N-[(2S)-butan-2-yl]-2-[[2-(2,4-dichlorophenyl)acetyl]-[(2,6-dichlorophenyl)methyl]amino]propanamide.
What is the SMILES notation for (2S)-N-[(2S)-butan-2-yl]-2-[[2-(2,4-dichlorophenyl)acetyl]-[(2,6-dichlorophenyl)methyl]amino]propanamide?
The canonical SMILES for (2S)-N-[(2S)-butan-2-yl]-2-[[2-(2,4-dichlorophenyl)acetyl]-[(2,6-dichlorophenyl)methyl]amino]propanamide is CC[C@H](C)NC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)Cc1ccc(Cl)cc1Cl.
What is the InChIKey of (2S)-N-[(2S)-butan-2-yl]-2-[[2-(2,4-dichlorophenyl)acetyl]-[(2,6-dichlorophenyl)methyl]amino]propanamide?
The InChIKey is FKFSFIHCYOSYTH-KBPBESRZSA-N. The full InChI is InChI=1S/C22H24Cl4N2O2/c1-4-13(2)27-22(30)14(3)28(12-17-18(24)6-5-7-19(17)25)21(29)10-15-8-9-16(23)11-20(15)26/h5-9,11,13-14H,4,10,12H2,1-3H3,(H,27,30)/t13-,14-/m0/s1.
What are the key properties of (2S)-N-[(2S)-butan-2-yl]-2-[[2-(2,4-dichlorophenyl)acetyl]-[(2,6-dichlorophenyl)methyl]amino]propanamide?
(2S)-N-[(2S)-butan-2-yl]-2-[[2-(2,4-dichlorophenyl)acetyl]-[(2,6-dichlorophenyl)methyl]amino]propanamide has a molecular weight of 490.26 g/mol, XLogP of 6.17, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2S)-butan-2-yl]-2-[[2-(2,4-dichlorophenyl)acetyl]-[(2,6-dichlorophenyl)methyl]amino]propanamide is sourced from PubChem (CID 100599446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).