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

C30H34ClN3O4S — CID 133149209

IUPACN-benzyl-2-[(4-chlorophenyl)methyl-[3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoyl]amino]propanamide
SMILESCC(C(=O)NCc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)CCc1ccc(S(=O)(=O)N2CCCC2)cc1
InChIInChI=1S/C30H34ClN3O4S/c1-23(30(36)32-21-25-7-3-2-4-8-25)34(22-26-9-14-27(31)15-10-26)29(35)18-13-24-11-16-28(17-12-24)39(37,38)33-19-5-6-20-33/h2-4,7-12,14-17,23H,5-6,13,18-22H2,1H3,(H,32,36)
InChIKeyGOSWSFCAZNBUNO-UHFFFAOYSA-N
MW568.14 g/mol
LogP4.79
Rot. Bonds11

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

N-benzyl-2-[(4-chlorophenyl)methyl-[3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoyl]amino]propanamide (PubChem CID 133149209) has the molecular formula C30H34ClN3O4S and a molecular weight of 568.14 g/mol. Its IUPAC name is N-benzyl-2-[(4-chlorophenyl)methyl-[3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoyl]amino]propanamide.

Molecular Properties

Compound NameN-benzyl-2-[(4-chlorophenyl)methyl-[3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoyl]amino]propanamide
PubChem CID133149209
Molecular FormulaC30H34ClN3O4S
Molecular Weight568.14 g/mol
Exact Mass567.20
IUPAC NameN-benzyl-2-[(4-chlorophenyl)methyl-[3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoyl]amino]propanamide
SMILESCC(C(=O)NCc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)CCc1ccc(S(=O)(=O)N2CCCC2)cc1
InChIInChI=1S/C30H34ClN3O4S/c1-23(30(36)32-21-25-7-3-2-4-8-25)34(22-26-9-14-27(31)15-10-26)29(35)18-13-24-11-16-28(17-12-24)39(37,38)33-19-5-6-20-33/h2-4,7-12,14-17,23H,5-6,13,18-22H2,1H3,(H,32,36)
InChIKeyGOSWSFCAZNBUNO-UHFFFAOYSA-N
XLogP4.79
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.14
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(4-chlorophenyl)methyl-[3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoyl]amino]-N-[(4-methylphenyl)methyl]propanamide
CID 133149210
2-[(4-chlorophenyl)methyl-[3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoyl]amino]-N-(pyridin-4-ylmethyl)propanamide
CID 133149223
N-[(4-chlorophenyl)methyl]-N-[2-(2-methylpropylamino)-2-oxo-1-phenylethyl]-3-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 133237398
N-[(4-chlorophenyl)methyl]-N-[2-(3-ethoxypropylamino)-2-oxo-1-phenylethyl]-3-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 133237421
N-[(4-chlorophenyl)methyl]-N-[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxo-1-phenylethyl]-3-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 133237400
N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-fluorophenyl)methyl-[3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoyl]amino]propanamide
CID 133149730
2-[(4-chlorophenyl)methyl-[3-[4-(ethylsulfamoyl)phenyl]propanoyl]amino]-N-(2-phenylethyl)propanamide
CID 133149182
2-[benzyl-[3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoyl]amino]-3-phenyl-N-(3-propan-2-yloxypropyl)propanamide
CID 133213871
2-[(4-chlorophenyl)methyl-(3-phenylpropanoyl)amino]-N-(pyridin-3-ylmethyl)propanamide
CID 133149502
2-[benzyl(3-phenylpropanoyl)amino]-N-[(4-methylphenyl)methyl]propanamide
CID 133148986
2-[(4-chlorophenyl)methyl-(3-phenylpropanoyl)amino]-N-[(2-methoxyphenyl)methyl]propanamide
CID 133149508
2-[(4-methoxyphenyl)methyl-[3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoyl]amino]-3-phenyl-N-(2-phenylethyl)propanamide
CID 133236349

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[(4-chlorophenyl)methyl-[3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoyl]amino]propanamide?
The IUPAC name of N-benzyl-2-[(4-chlorophenyl)methyl-[3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoyl]amino]propanamide (CID 133149209) is N-benzyl-2-[(4-chlorophenyl)methyl-[3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoyl]amino]propanamide.
What is the SMILES notation for N-benzyl-2-[(4-chlorophenyl)methyl-[3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoyl]amino]propanamide?
The canonical SMILES for N-benzyl-2-[(4-chlorophenyl)methyl-[3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoyl]amino]propanamide is CC(C(=O)NCc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)CCc1ccc(S(=O)(=O)N2CCCC2)cc1.
What is the InChIKey of N-benzyl-2-[(4-chlorophenyl)methyl-[3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoyl]amino]propanamide?
The InChIKey is GOSWSFCAZNBUNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34ClN3O4S/c1-23(30(36)32-21-25-7-3-2-4-8-25)34(22-26-9-14-27(31)15-10-26)29(35)18-13-24-11-16-28(17-12-24)39(37,38)33-19-5-6-20-33/h2-4,7-12,14-17,23H,5-6,13,18-22H2,1H3,(H,32,36).
What are the key properties of N-benzyl-2-[(4-chlorophenyl)methyl-[3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoyl]amino]propanamide?
N-benzyl-2-[(4-chlorophenyl)methyl-[3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoyl]amino]propanamide has a molecular weight of 568.14 g/mol, XLogP of 4.79, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[(4-chlorophenyl)methyl-[3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoyl]amino]propanamide is sourced from PubChem (CID 133149209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).