(2S)-2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(3-chlorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide

C24H29ClN2O4 — CID 100718522

IUPAC(2S)-2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(3-chlorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide
SMILESCC(C)CNC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CCc1ccc2c(c1)OCO2
InChIInChI=1S/C24H29ClN2O4/c1-16(2)13-26-24(29)17(3)27(14-19-5-4-6-20(25)11-19)23(28)10-8-18-7-9-21-22(12-18)31-15-30-21/h4-7,9,11-12,16-17H,8,10,13-15H2,1-3H3,(H,26,29)/t17-/m0/s1
InChIKeyCWKDZHRODHKKOX-KRWDZBQOSA-N
MW444.96 g/mol
LogP4.19
Rot. Bonds9

About (2S)-2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(3-chlorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide

(2S)-2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(3-chlorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide (PubChem CID 100718522) has the molecular formula C24H29ClN2O4 and a molecular weight of 444.96 g/mol. Its IUPAC name is (2S)-2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(3-chlorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide.

Molecular Properties

Compound Name(2S)-2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(3-chlorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide
PubChem CID100718522
Molecular FormulaC24H29ClN2O4
Molecular Weight444.96 g/mol
Exact Mass444.18
IUPAC Name(2S)-2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(3-chlorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide
SMILESCC(C)CNC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CCc1ccc2c(c1)OCO2
InChIInChI=1S/C24H29ClN2O4/c1-16(2)13-26-24(29)17(3)27(14-19-5-4-6-20(25)11-19)23(28)10-8-18-7-9-21-22(12-18)31-15-30-21/h4-7,9,11-12,16-17H,8,10,13-15H2,1-3H3,(H,26,29)/t17-/m0/s1
InChIKeyCWKDZHRODHKKOX-KRWDZBQOSA-N
XLogP4.19
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.96
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(3-chlorophenyl)methyl]amino]-N-butylpropanamide
CID 133151474
2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(3-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 132714082
2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(4-bromophenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 133211878
4-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[(3-chlorophenyl)methyl]-N-[(2S)-1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide
CID 100716886
2-[3-(1,3-benzodioxol-5-yl)propanoyl-benzylamino]-N-ethylpropanamide
CID 132657376
(2R)-2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(2,6-dichlorophenyl)methyl]amino]-N-propylpropanamide
CID 100515868
(2S)-2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(3,4-dichlorophenyl)methyl]amino]-N-propylpropanamide
CID 100509401
2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoyl-[(4-fluorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 132714640
2-[(3-chlorophenyl)methyl-(2-phenylacetyl)amino]-N-(2-methylpropyl)propanamide
CID 133204820
2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(3-methylphenyl)methyl]amino]-N-cyclohexylpropanamide
CID 132612817
(2S)-2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(3-methylphenyl)methyl]amino]-N-[(2R)-butan-2-yl]propanamide
CID 100540086
2-[(3-chlorophenyl)methyl-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 133256529

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(3-chlorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide?
The IUPAC name of (2S)-2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(3-chlorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide (CID 100718522) is (2S)-2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(3-chlorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide.
What is the SMILES notation for (2S)-2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(3-chlorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide?
The canonical SMILES for (2S)-2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(3-chlorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide is CC(C)CNC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CCc1ccc2c(c1)OCO2.
What is the InChIKey of (2S)-2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(3-chlorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide?
The InChIKey is CWKDZHRODHKKOX-KRWDZBQOSA-N. The full InChI is InChI=1S/C24H29ClN2O4/c1-16(2)13-26-24(29)17(3)27(14-19-5-4-6-20(25)11-19)23(28)10-8-18-7-9-21-22(12-18)31-15-30-21/h4-7,9,11-12,16-17H,8,10,13-15H2,1-3H3,(H,26,29)/t17-/m0/s1.
What are the key properties of (2S)-2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(3-chlorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide?
(2S)-2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(3-chlorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide has a molecular weight of 444.96 g/mol, XLogP of 4.19, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(3-chlorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide is sourced from PubChem (CID 100718522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).