2-[(4-chlorophenyl)methyl-[3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoyl]amino]-N-(pyridin-4-ylmethyl)propanamide

C29H33ClN4O4S — CID 133149223

IUPAC2-[(4-chlorophenyl)methyl-[3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoyl]amino]-N-(pyridin-4-ylmethyl)propanamide
SMILESCC(C(=O)NCc1ccncc1)N(Cc1ccc(Cl)cc1)C(=O)CCc1ccc(S(=O)(=O)N2CCCC2)cc1
InChIInChI=1S/C29H33ClN4O4S/c1-22(29(36)32-20-24-14-16-31-17-15-24)34(21-25-4-9-26(30)10-5-25)28(35)13-8-23-6-11-27(12-7-23)39(37,38)33-18-2-3-19-33/h4-7,9-12,14-17,22H,2-3,8,13,18-21H2,1H3,(H,32,36)
InChIKeyZFSOURIZVMWNED-UHFFFAOYSA-N
MW569.13 g/mol
LogP4.19
Rot. Bonds11

About 2-[(4-chlorophenyl)methyl-[3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoyl]amino]-N-(pyridin-4-ylmethyl)propanamide

2-[(4-chlorophenyl)methyl-[3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoyl]amino]-N-(pyridin-4-ylmethyl)propanamide (PubChem CID 133149223) has the molecular formula C29H33ClN4O4S and a molecular weight of 569.13 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methyl-[3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoyl]amino]-N-(pyridin-4-ylmethyl)propanamide.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methyl-[3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoyl]amino]-N-(pyridin-4-ylmethyl)propanamide
PubChem CID133149223
Molecular FormulaC29H33ClN4O4S
Molecular Weight569.13 g/mol
Exact Mass568.19
IUPAC Name2-[(4-chlorophenyl)methyl-[3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoyl]amino]-N-(pyridin-4-ylmethyl)propanamide
SMILESCC(C(=O)NCc1ccncc1)N(Cc1ccc(Cl)cc1)C(=O)CCc1ccc(S(=O)(=O)N2CCCC2)cc1
InChIInChI=1S/C29H33ClN4O4S/c1-22(29(36)32-20-24-14-16-31-17-15-24)34(21-25-4-9-26(30)10-5-25)28(35)13-8-23-6-11-27(12-7-23)39(37,38)33-18-2-3-19-33/h4-7,9-12,14-17,22H,2-3,8,13,18-21H2,1H3,(H,32,36)
InChIKeyZFSOURIZVMWNED-UHFFFAOYSA-N
XLogP4.19
TPSA99.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.13
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(4-chlorophenyl)methyl-[3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoyl]amino]-N-[(4-methylphenyl)methyl]propanamide
CID 133149210
N-benzyl-2-[(4-chlorophenyl)methyl-[3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoyl]amino]propanamide
CID 133149209
N-[(4-chlorophenyl)methyl]-N-[2-(2-methylpropylamino)-2-oxo-1-phenylethyl]-3-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 133237398
N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-fluorophenyl)methyl-[3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoyl]amino]propanamide
CID 133149730
N-[(4-chlorophenyl)methyl]-N-[2-(3-ethoxypropylamino)-2-oxo-1-phenylethyl]-3-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 133237421
2-[(4-chlorophenyl)methyl-(3-phenylpropanoyl)amino]-N-(pyridin-3-ylmethyl)propanamide
CID 133149502
2-[(4-chlorophenyl)methyl-(2-phenylacetyl)amino]-N-(pyridin-4-ylmethyl)propanamide
CID 133149475
N-[(4-chlorophenyl)methyl]-N-[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxo-1-phenylethyl]-3-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 133237400
2-[(4-chlorophenyl)methyl-[3-[4-(ethylsulfamoyl)phenyl]propanoyl]amino]-N-(3-methylbutyl)propanamide
CID 133149196
2-[benzyl-[3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoyl]amino]-3-phenyl-N-(3-propan-2-yloxypropyl)propanamide
CID 133213871
(2R)-2-amino-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]propanamide
CID 119296233
2-[(4-chlorophenyl)methyl-[3-[4-(ethylsulfamoyl)phenyl]propanoyl]amino]-N-(2-phenylethyl)propanamide
CID 133149182

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methyl-[3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoyl]amino]-N-(pyridin-4-ylmethyl)propanamide?
The IUPAC name of 2-[(4-chlorophenyl)methyl-[3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoyl]amino]-N-(pyridin-4-ylmethyl)propanamide (CID 133149223) is 2-[(4-chlorophenyl)methyl-[3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoyl]amino]-N-(pyridin-4-ylmethyl)propanamide.
What is the SMILES notation for 2-[(4-chlorophenyl)methyl-[3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoyl]amino]-N-(pyridin-4-ylmethyl)propanamide?
The canonical SMILES for 2-[(4-chlorophenyl)methyl-[3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoyl]amino]-N-(pyridin-4-ylmethyl)propanamide is CC(C(=O)NCc1ccncc1)N(Cc1ccc(Cl)cc1)C(=O)CCc1ccc(S(=O)(=O)N2CCCC2)cc1.
What is the InChIKey of 2-[(4-chlorophenyl)methyl-[3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoyl]amino]-N-(pyridin-4-ylmethyl)propanamide?
The InChIKey is ZFSOURIZVMWNED-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33ClN4O4S/c1-22(29(36)32-20-24-14-16-31-17-15-24)34(21-25-4-9-26(30)10-5-25)28(35)13-8-23-6-11-27(12-7-23)39(37,38)33-18-2-3-19-33/h4-7,9-12,14-17,22H,2-3,8,13,18-21H2,1H3,(H,32,36).
What are the key properties of 2-[(4-chlorophenyl)methyl-[3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoyl]amino]-N-(pyridin-4-ylmethyl)propanamide?
2-[(4-chlorophenyl)methyl-[3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoyl]amino]-N-(pyridin-4-ylmethyl)propanamide has a molecular weight of 569.13 g/mol, XLogP of 4.19, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)methyl-[3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoyl]amino]-N-(pyridin-4-ylmethyl)propanamide is sourced from PubChem (CID 133149223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).