2-[benzyl-[3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoyl]amino]-N-[2-(cyclohexen-1-yl)ethyl]-3-phenylpropanamide

C37H45N3O4S — CID 133213849

IUPAC2-[benzyl-[3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoyl]amino]-N-[2-(cyclohexen-1-yl)ethyl]-3-phenylpropanamide
SMILESO=C(NCCC1=CCCCC1)C(Cc1ccccc1)N(Cc1ccccc1)C(=O)CCc1ccc(S(=O)(=O)N2CCCC2)cc1
InChIInChI=1S/C37H45N3O4S/c41-36(23-20-31-18-21-34(22-19-31)45(43,44)39-26-10-11-27-39)40(29-33-16-8-3-9-17-33)35(28-32-14-6-2-7-15-32)37(42)38-25-24-30-12-4-1-5-13-30/h2-3,6-9,12,14-19,21-22,35H,1,4-5,10-11,13,20,23-29H2,(H,38,42)
InChIKeyNDCDOFXKHQGZTD-UHFFFAOYSA-N
MW627.85 g/mol
LogP6.05
Rot. Bonds14

About 2-[benzyl-[3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoyl]amino]-N-[2-(cyclohexen-1-yl)ethyl]-3-phenylpropanamide

2-[benzyl-[3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoyl]amino]-N-[2-(cyclohexen-1-yl)ethyl]-3-phenylpropanamide (PubChem CID 133213849) has the molecular formula C37H45N3O4S and a molecular weight of 627.85 g/mol. Its IUPAC name is 2-[benzyl-[3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoyl]amino]-N-[2-(cyclohexen-1-yl)ethyl]-3-phenylpropanamide.

Molecular Properties

Compound Name2-[benzyl-[3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoyl]amino]-N-[2-(cyclohexen-1-yl)ethyl]-3-phenylpropanamide
PubChem CID133213849
Molecular FormulaC37H45N3O4S
Molecular Weight627.85 g/mol
Exact Mass627.31
IUPAC Name2-[benzyl-[3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoyl]amino]-N-[2-(cyclohexen-1-yl)ethyl]-3-phenylpropanamide
SMILESO=C(NCCC1=CCCCC1)C(Cc1ccccc1)N(Cc1ccccc1)C(=O)CCc1ccc(S(=O)(=O)N2CCCC2)cc1
InChIInChI=1S/C37H45N3O4S/c41-36(23-20-31-18-21-34(22-19-31)45(43,44)39-26-10-11-27-39)40(29-33-16-8-3-9-17-33)35(28-32-14-6-2-7-15-32)37(42)38-25-24-30-12-4-1-5-13-30/h2-3,6-9,12,14-19,21-22,35H,1,4-5,10-11,13,20,23-29H2,(H,38,42)
InChIKeyNDCDOFXKHQGZTD-UHFFFAOYSA-N
XLogP6.05
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.85
LogP ≤ 56.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-[(4-methoxyphenyl)methyl-[3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoyl]amino]-3-phenyl-N-(2-phenylethyl)propanamide
CID 133236349
N-[2-(4-methoxyphenyl)ethyl]-2-[(4-methoxyphenyl)methyl-[3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoyl]amino]-3-phenylpropanamide
CID 133236351
N-[(4-chlorophenyl)methyl]-N-[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxo-1-phenylethyl]-3-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 133237400
2-[benzyl-[3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoyl]amino]-3-phenyl-N-(3-propan-2-yloxypropyl)propanamide
CID 133213871
N-[(4-chlorophenyl)methyl]-N-[1-[2-(cyclohexen-1-yl)ethylamino]-1-oxo-3-phenylpropan-2-yl]butanamide
CID 133214561
2-[(4-chlorophenyl)methyl-(2-phenylacetyl)amino]-N-[2-(cyclohexen-1-yl)ethyl]-3-phenylpropanamide
CID 133214619
2-[benzyl-(2-phenoxyacetyl)amino]-N-[2-(cyclohexen-1-yl)ethyl]-3-phenylpropanamide
CID 133214188
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-[2-(cyclohexen-1-yl)ethyl]-4-pyrrolidin-1-ylsulfonylbenzamide
CID 18108486
N-[2-(cyclohexen-1-yl)ethyl]-2-[[2-[4-[(4-fluorophenyl)sulfamoyl]phenoxy]acetyl]-[(4-methoxyphenyl)methyl]amino]-3-phenylpropanamide
CID 133236263
2-[3-[4-(cyclopropylsulfamoyl)phenyl]propanoyl-[(4-fluorophenyl)methyl]amino]-3-phenyl-N-(2-phenylethyl)propanamide
CID 133214981

Frequently Asked Questions

What is the IUPAC name of 2-[benzyl-[3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoyl]amino]-N-[2-(cyclohexen-1-yl)ethyl]-3-phenylpropanamide?
The IUPAC name of 2-[benzyl-[3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoyl]amino]-N-[2-(cyclohexen-1-yl)ethyl]-3-phenylpropanamide (CID 133213849) is 2-[benzyl-[3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoyl]amino]-N-[2-(cyclohexen-1-yl)ethyl]-3-phenylpropanamide.
What is the SMILES notation for 2-[benzyl-[3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoyl]amino]-N-[2-(cyclohexen-1-yl)ethyl]-3-phenylpropanamide?
The canonical SMILES for 2-[benzyl-[3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoyl]amino]-N-[2-(cyclohexen-1-yl)ethyl]-3-phenylpropanamide is O=C(NCCC1=CCCCC1)C(Cc1ccccc1)N(Cc1ccccc1)C(=O)CCc1ccc(S(=O)(=O)N2CCCC2)cc1.
What is the InChIKey of 2-[benzyl-[3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoyl]amino]-N-[2-(cyclohexen-1-yl)ethyl]-3-phenylpropanamide?
The InChIKey is NDCDOFXKHQGZTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H45N3O4S/c41-36(23-20-31-18-21-34(22-19-31)45(43,44)39-26-10-11-27-39)40(29-33-16-8-3-9-17-33)35(28-32-14-6-2-7-15-32)37(42)38-25-24-30-12-4-1-5-13-30/h2-3,6-9,12,14-19,21-22,35H,1,4-5,10-11,13,20,23-29H2,(H,38,42).
What are the key properties of 2-[benzyl-[3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoyl]amino]-N-[2-(cyclohexen-1-yl)ethyl]-3-phenylpropanamide?
2-[benzyl-[3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoyl]amino]-N-[2-(cyclohexen-1-yl)ethyl]-3-phenylpropanamide has a molecular weight of 627.85 g/mol, XLogP of 6.05, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzyl-[3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoyl]amino]-N-[2-(cyclohexen-1-yl)ethyl]-3-phenylpropanamide is sourced from PubChem (CID 133213849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).