1-[3-[4-(methylsulfonyloxymethyl)phenyl]-2-[[3-[naphthalen-2-yl(sulfino)amino]-3-phenylpropanoyl]amino]propanoyl]pyrrolidine

C34H37N3O7S2 — CID 91423956

IUPAC1-[3-[4-(methylsulfonyloxymethyl)phenyl]-2-[[3-[naphthalen-2-yl(sulfino)amino]-3-phenylpropanoyl]amino]propanoyl]pyrrolidine
SMILESCS(=O)(=O)OCc1ccc(CC(NC(=O)CC(c2ccccc2)N(c2ccc3ccccc3c2)S(=O)O)C(=O)N2CCCC2)cc1
InChIInChI=1S/C34H37N3O7S2/c1-46(42,43)44-24-26-15-13-25(14-16-26)21-31(34(39)36-19-7-8-20-36)35-33(38)23-32(28-10-3-2-4-11-28)37(45(40)41)30-18-17-27-9-5-6-12-29(27)22-30/h2-6,9-18,22,31-32H,7-8,19-21,23-24H2,1H3,(H,35,38)(H,40,41)
InChIKeyFQKVQMSFZMWJCM-UHFFFAOYSA-N
MW663.82 g/mol
LogP4.74
Rot. Bonds13

About 1-[3-[4-(methylsulfonyloxymethyl)phenyl]-2-[[3-[naphthalen-2-yl(sulfino)amino]-3-phenylpropanoyl]amino]propanoyl]pyrrolidine

1-[3-[4-(methylsulfonyloxymethyl)phenyl]-2-[[3-[naphthalen-2-yl(sulfino)amino]-3-phenylpropanoyl]amino]propanoyl]pyrrolidine (PubChem CID 91423956) has the molecular formula C34H37N3O7S2 and a molecular weight of 663.82 g/mol. Its IUPAC name is 1-[3-[4-(methylsulfonyloxymethyl)phenyl]-2-[[3-[naphthalen-2-yl(sulfino)amino]-3-phenylpropanoyl]amino]propanoyl]pyrrolidine.

Molecular Properties

Compound Name1-[3-[4-(methylsulfonyloxymethyl)phenyl]-2-[[3-[naphthalen-2-yl(sulfino)amino]-3-phenylpropanoyl]amino]propanoyl]pyrrolidine
PubChem CID91423956
Molecular FormulaC34H37N3O7S2
Molecular Weight663.82 g/mol
Exact Mass663.21
IUPAC Name1-[3-[4-(methylsulfonyloxymethyl)phenyl]-2-[[3-[naphthalen-2-yl(sulfino)amino]-3-phenylpropanoyl]amino]propanoyl]pyrrolidine
SMILESCS(=O)(=O)OCc1ccc(CC(NC(=O)CC(c2ccccc2)N(c2ccc3ccccc3c2)S(=O)O)C(=O)N2CCCC2)cc1
InChIInChI=1S/C34H37N3O7S2/c1-46(42,43)44-24-26-15-13-25(14-16-26)21-31(34(39)36-19-7-8-20-36)35-33(38)23-32(28-10-3-2-4-11-28)37(45(40)41)30-18-17-27-9-5-6-12-29(27)22-30/h2-6,9-18,22,31-32H,7-8,19-21,23-24H2,1H3,(H,35,38)(H,40,41)
InChIKeyFQKVQMSFZMWJCM-UHFFFAOYSA-N
XLogP4.74
TPSA133.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500663.82
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

1-[3-[4-(chloromethyl)phenyl]-2-[[3-[naphthalen-2-yl(sulfino)amino]-3-phenylpropanoyl]amino]propanoyl]pyrrolidine
CID 57440366
1-[3-[4-(aminomethyl)phenyl]-2-[[3-[naphthalen-2-yl(sulfino)amino]-3-phenylpropanoyl]amino]propanoyl]pyrrolidine
CID 57440347
1-[3-[4-(azetidin-1-ylmethyl)phenyl]-2-[[3-[naphthalen-2-yl(sulfino)amino]-3-phenylpropanoyl]amino]propanoyl]pyrrolidine
CID 69332824
1-[3-[4-(butylaminomethyl)phenyl]-2-[[3-[naphthalen-2-yl(sulfino)amino]-3-phenylpropanoyl]amino]propanoyl]pyrrolidine
CID 69332650
N-[3-[4-[[ethyl(methyl)amino]methyl]phenyl]-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]-3-(naphthalen-2-ylsulfonylamino)-3-phenylpropanamide
CID 21070335
N-(1-oxo-3-phenyl-1-piperidin-1-ylpropan-2-yl)-2-phenylacetamide
CID 42696444
7-(aminomethyl)-1-methyl-4-[[3-[naphthalen-2-yl(sulfino)amino]-3-phenylpropanoyl]amino]-2,2-dioxo-3,4-dihydro-2λ6,1-benzothiazine
CID 91099749
(3R)-3-amino-N-[(2R)-3-(4-cyanophenyl)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]-3-phenylpropanamide
CID 57226964
N-[3-[4-(diethylaminomethyl)phenyl]-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(naphthalen-2-ylsulfonylamino)propanamide;hydrochloride
CID 69332756
2-amino-N-(1-oxo-3-phenyl-1-pyrrolidin-1-ylpropan-2-yl)acetamide
CID 119310977
N-[(2S)-1-oxo-3-phenyl-1-piperidin-1-ylpropan-2-yl]-2-phenoxyacetamide
CID 110347375
N-[(2S)-1-oxo-3-phenyl-1-piperidin-1-ylpropan-2-yl]butanamide
CID 110347349

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-(methylsulfonyloxymethyl)phenyl]-2-[[3-[naphthalen-2-yl(sulfino)amino]-3-phenylpropanoyl]amino]propanoyl]pyrrolidine?
The IUPAC name of 1-[3-[4-(methylsulfonyloxymethyl)phenyl]-2-[[3-[naphthalen-2-yl(sulfino)amino]-3-phenylpropanoyl]amino]propanoyl]pyrrolidine (CID 91423956) is 1-[3-[4-(methylsulfonyloxymethyl)phenyl]-2-[[3-[naphthalen-2-yl(sulfino)amino]-3-phenylpropanoyl]amino]propanoyl]pyrrolidine.
What is the SMILES notation for 1-[3-[4-(methylsulfonyloxymethyl)phenyl]-2-[[3-[naphthalen-2-yl(sulfino)amino]-3-phenylpropanoyl]amino]propanoyl]pyrrolidine?
The canonical SMILES for 1-[3-[4-(methylsulfonyloxymethyl)phenyl]-2-[[3-[naphthalen-2-yl(sulfino)amino]-3-phenylpropanoyl]amino]propanoyl]pyrrolidine is CS(=O)(=O)OCc1ccc(CC(NC(=O)CC(c2ccccc2)N(c2ccc3ccccc3c2)S(=O)O)C(=O)N2CCCC2)cc1.
What is the InChIKey of 1-[3-[4-(methylsulfonyloxymethyl)phenyl]-2-[[3-[naphthalen-2-yl(sulfino)amino]-3-phenylpropanoyl]amino]propanoyl]pyrrolidine?
The InChIKey is FQKVQMSFZMWJCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37N3O7S2/c1-46(42,43)44-24-26-15-13-25(14-16-26)21-31(34(39)36-19-7-8-20-36)35-33(38)23-32(28-10-3-2-4-11-28)37(45(40)41)30-18-17-27-9-5-6-12-29(27)22-30/h2-6,9-18,22,31-32H,7-8,19-21,23-24H2,1H3,(H,35,38)(H,40,41).
What are the key properties of 1-[3-[4-(methylsulfonyloxymethyl)phenyl]-2-[[3-[naphthalen-2-yl(sulfino)amino]-3-phenylpropanoyl]amino]propanoyl]pyrrolidine?
1-[3-[4-(methylsulfonyloxymethyl)phenyl]-2-[[3-[naphthalen-2-yl(sulfino)amino]-3-phenylpropanoyl]amino]propanoyl]pyrrolidine has a molecular weight of 663.82 g/mol, XLogP of 4.74, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-(methylsulfonyloxymethyl)phenyl]-2-[[3-[naphthalen-2-yl(sulfino)amino]-3-phenylpropanoyl]amino]propanoyl]pyrrolidine is sourced from PubChem (CID 91423956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).