(2R)-2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(3,4-dichlorophenyl)methyl]amino]-N-cyclohexylbutanamide

C27H32Cl2N2O4 — CID 100581753

IUPAC(2R)-2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(3,4-dichlorophenyl)methyl]amino]-N-cyclohexylbutanamide
SMILESCC[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCc1ccc2c(c1)OCO2
InChIInChI=1S/C27H32Cl2N2O4/c1-2-23(27(33)30-20-6-4-3-5-7-20)31(16-19-8-11-21(28)22(29)14-19)26(32)13-10-18-9-12-24-25(15-18)35-17-34-24/h8-9,11-12,14-15,20,23H,2-7,10,13,16-17H2,1H3,(H,30,33)/t23-/m1/s1
InChIKeyAWHKMEPWLQJJEE-HSZRJFAPSA-N
MW519.47 g/mol
LogP5.91
Rot. Bonds9

About (2R)-2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(3,4-dichlorophenyl)methyl]amino]-N-cyclohexylbutanamide

(2R)-2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(3,4-dichlorophenyl)methyl]amino]-N-cyclohexylbutanamide (PubChem CID 100581753) has the molecular formula C27H32Cl2N2O4 and a molecular weight of 519.47 g/mol. Its IUPAC name is (2R)-2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(3,4-dichlorophenyl)methyl]amino]-N-cyclohexylbutanamide.

Molecular Properties

Compound Name(2R)-2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(3,4-dichlorophenyl)methyl]amino]-N-cyclohexylbutanamide
PubChem CID100581753
Molecular FormulaC27H32Cl2N2O4
Molecular Weight519.47 g/mol
Exact Mass518.17
IUPAC Name(2R)-2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(3,4-dichlorophenyl)methyl]amino]-N-cyclohexylbutanamide
SMILESCC[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCc1ccc2c(c1)OCO2
InChIInChI=1S/C27H32Cl2N2O4/c1-2-23(27(33)30-20-6-4-3-5-7-20)31(16-19-8-11-21(28)22(29)14-19)26(32)13-10-18-9-12-24-25(15-18)35-17-34-24/h8-9,11-12,14-15,20,23H,2-7,10,13,16-17H2,1H3,(H,30,33)/t23-/m1/s1
InChIKeyAWHKMEPWLQJJEE-HSZRJFAPSA-N
XLogP5.91
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.47
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2R)-2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(3,4-dichlorophenyl)methyl]amino]-N-cyclohexylbutanamide with MolForge

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Related Compounds

2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(3,4-dichlorophenyl)methyl]amino]-N-tert-butylbutanamide
CID 132945376
N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[3-(4-propan-2-ylphenyl)propanoyl]amino]butanamide
CID 132621715
2-[3-(2-chlorophenyl)propanoyl-[(3,4-dichlorophenyl)methyl]amino]-N-cyclohexylbutanamide
CID 132620630
N-cyclohexyl-2-[(2,4-dichlorophenyl)methyl-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoyl]amino]butanamide
CID 132624110
N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoyl]amino]butanamide
CID 132624111
2-[butanoyl-[(3,4-dichlorophenyl)methyl]amino]-N-cyclopentylbutanamide
CID 132763541
2-[4-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]butanoyl-[(3,4-dichlorophenyl)methyl]amino]-N-cyclohexylbutanamide
CID 132640189
(2S)-2-[[2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100580206
2-[4-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]butanoyl-[(3,4-dichlorophenyl)methyl]amino]-N-cyclopentylbutanamide
CID 132637842
2-[[2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-cyclopentylbutanamide
CID 132635344
N-cyclohexyl-2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoyl-[(3-methoxyphenyl)methyl]amino]butanamide
CID 132618630
2-[[2-(4-chlorophenyl)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-cyclohexylbutanamide
CID 132618806

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(3,4-dichlorophenyl)methyl]amino]-N-cyclohexylbutanamide?
The IUPAC name of (2R)-2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(3,4-dichlorophenyl)methyl]amino]-N-cyclohexylbutanamide (CID 100581753) is (2R)-2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(3,4-dichlorophenyl)methyl]amino]-N-cyclohexylbutanamide.
What is the SMILES notation for (2R)-2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(3,4-dichlorophenyl)methyl]amino]-N-cyclohexylbutanamide?
The canonical SMILES for (2R)-2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(3,4-dichlorophenyl)methyl]amino]-N-cyclohexylbutanamide is CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCc1ccc2c(c1)OCO2.
What is the InChIKey of (2R)-2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(3,4-dichlorophenyl)methyl]amino]-N-cyclohexylbutanamide?
The InChIKey is AWHKMEPWLQJJEE-HSZRJFAPSA-N. The full InChI is InChI=1S/C27H32Cl2N2O4/c1-2-23(27(33)30-20-6-4-3-5-7-20)31(16-19-8-11-21(28)22(29)14-19)26(32)13-10-18-9-12-24-25(15-18)35-17-34-24/h8-9,11-12,14-15,20,23H,2-7,10,13,16-17H2,1H3,(H,30,33)/t23-/m1/s1.
What are the key properties of (2R)-2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(3,4-dichlorophenyl)methyl]amino]-N-cyclohexylbutanamide?
(2R)-2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(3,4-dichlorophenyl)methyl]amino]-N-cyclohexylbutanamide has a molecular weight of 519.47 g/mol, XLogP of 5.91, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(3,4-dichlorophenyl)methyl]amino]-N-cyclohexylbutanamide is sourced from PubChem (CID 100581753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).