2-[benzyl-[3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoyl]amino]-3-phenyl-N-(3-propan-2-yloxypropyl)propanamide

C35H45N3O5S — CID 133213871

IUPAC2-[benzyl-[3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoyl]amino]-3-phenyl-N-(3-propan-2-yloxypropyl)propanamide
SMILESCC(C)OCCCNC(=O)C(Cc1ccccc1)N(Cc1ccccc1)C(=O)CCc1ccc(S(=O)(=O)N2CCCC2)cc1
InChIInChI=1S/C35H45N3O5S/c1-28(2)43-25-11-22-36-35(40)33(26-30-12-5-3-6-13-30)38(27-31-14-7-4-8-15-31)34(39)21-18-29-16-19-32(20-17-29)44(41,42)37-23-9-10-24-37/h3-8,12-17,19-20,28,33H,9-11,18,21-27H2,1-2H3,(H,36,40)
InChIKeyADRHQUXOAKJJDV-UHFFFAOYSA-N
MW619.83 g/mol
LogP4.98
Rot. Bonds16

About 2-[benzyl-[3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoyl]amino]-3-phenyl-N-(3-propan-2-yloxypropyl)propanamide

2-[benzyl-[3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoyl]amino]-3-phenyl-N-(3-propan-2-yloxypropyl)propanamide (PubChem CID 133213871) has the molecular formula C35H45N3O5S and a molecular weight of 619.83 g/mol. Its IUPAC name is 2-[benzyl-[3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoyl]amino]-3-phenyl-N-(3-propan-2-yloxypropyl)propanamide.

Molecular Properties

Compound Name2-[benzyl-[3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoyl]amino]-3-phenyl-N-(3-propan-2-yloxypropyl)propanamide
PubChem CID133213871
Molecular FormulaC35H45N3O5S
Molecular Weight619.83 g/mol
Exact Mass619.31
IUPAC Name2-[benzyl-[3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoyl]amino]-3-phenyl-N-(3-propan-2-yloxypropyl)propanamide
SMILESCC(C)OCCCNC(=O)C(Cc1ccccc1)N(Cc1ccccc1)C(=O)CCc1ccc(S(=O)(=O)N2CCCC2)cc1
InChIInChI=1S/C35H45N3O5S/c1-28(2)43-25-11-22-36-35(40)33(26-30-12-5-3-6-13-30)38(27-31-14-7-4-8-15-31)34(39)21-18-29-16-19-32(20-17-29)44(41,42)37-23-9-10-24-37/h3-8,12-17,19-20,28,33H,9-11,18,21-27H2,1-2H3,(H,36,40)
InChIKeyADRHQUXOAKJJDV-UHFFFAOYSA-N
XLogP4.98
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500619.83
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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
2-[benzyl-[3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoyl]amino]-N-[2-(cyclohexen-1-yl)ethyl]-3-phenylpropanamide
CID 133213849
2-[3-[4-(cyclopropylsulfamoyl)phenyl]propanoyl-[(4-methoxyphenyl)methyl]amino]-3-phenyl-N-(3-propan-2-yloxypropyl)propanamide
CID 133236453
N-benzyl-2-[(4-chlorophenyl)methyl-[3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoyl]amino]propanamide
CID 133149209
N-[(4-chlorophenyl)methyl]-N-[2-(3-ethoxypropylamino)-2-oxo-1-phenylethyl]-3-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 133237421
2-[benzyl-(2-phenylacetyl)amino]-3-phenyl-N-(3-propan-2-yloxypropyl)propanamide
CID 133214125
2-[benzyl-[2-(4-morpholin-4-ylsulfonylphenoxy)acetyl]amino]-N-(3-propan-2-yloxypropyl)propanamide
CID 133148603
N-[(4-chlorophenyl)methyl]-N-[2-(2-methylpropylamino)-2-oxo-1-phenylethyl]-3-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 133237398
N-[(4-methoxyphenyl)methyl]-N-[2-oxo-2-(pentylamino)-1-phenylethyl]-3-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 133238523
2-[benzyl-[3-[4-(ethylsulfamoyl)phenyl]propanoyl]amino]-N-(2-methoxyethyl)-3-phenylpropanamide
CID 133213817
N-benzyl-N-propan-2-yl-4-pyrrolidin-1-ylsulfonylbenzamide
CID 51180384

Frequently Asked Questions

What is the IUPAC name of 2-[benzyl-[3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoyl]amino]-3-phenyl-N-(3-propan-2-yloxypropyl)propanamide?
The IUPAC name of 2-[benzyl-[3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoyl]amino]-3-phenyl-N-(3-propan-2-yloxypropyl)propanamide (CID 133213871) is 2-[benzyl-[3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoyl]amino]-3-phenyl-N-(3-propan-2-yloxypropyl)propanamide.
What is the SMILES notation for 2-[benzyl-[3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoyl]amino]-3-phenyl-N-(3-propan-2-yloxypropyl)propanamide?
The canonical SMILES for 2-[benzyl-[3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoyl]amino]-3-phenyl-N-(3-propan-2-yloxypropyl)propanamide is CC(C)OCCCNC(=O)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]-3-phenyl-N-(3-propan-2-yloxypropyl)propanamide?
The InChIKey is ADRHQUXOAKJJDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H45N3O5S/c1-28(2)43-25-11-22-36-35(40)33(26-30-12-5-3-6-13-30)38(27-31-14-7-4-8-15-31)34(39)21-18-29-16-19-32(20-17-29)44(41,42)37-23-9-10-24-37/h3-8,12-17,19-20,28,33H,9-11,18,21-27H2,1-2H3,(H,36,40).
What are the key properties of 2-[benzyl-[3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoyl]amino]-3-phenyl-N-(3-propan-2-yloxypropyl)propanamide?
2-[benzyl-[3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoyl]amino]-3-phenyl-N-(3-propan-2-yloxypropyl)propanamide has a molecular weight of 619.83 g/mol, XLogP of 4.98, 16 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzyl-[3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoyl]amino]-3-phenyl-N-(3-propan-2-yloxypropyl)propanamide is sourced from PubChem (CID 133213871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).