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

C37H44N4O4S — CID 69332650

IUPAC1-[3-[4-(butylaminomethyl)phenyl]-2-[[3-[naphthalen-2-yl(sulfino)amino]-3-phenylpropanoyl]amino]propanoyl]pyrrolidine
SMILESCCCCNCc1ccc(CC(NC(=O)CC(c2ccccc2)N(c2ccc3ccccc3c2)S(=O)O)C(=O)N2CCCC2)cc1
InChIInChI=1S/C37H44N4O4S/c1-2-3-21-38-27-29-17-15-28(16-18-29)24-34(37(43)40-22-9-10-23-40)39-36(42)26-35(31-12-5-4-6-13-31)41(46(44)45)33-20-19-30-11-7-8-14-32(30)25-33/h4-8,11-20,25,34-35,38H,2-3,9-10,21-24,26-27H2,1H3,(H,39,42)(H,44,45)
InChIKeyHVZJTUVBPXWRAO-UHFFFAOYSA-N
MW640.85 g/mol
LogP6.15
Rot. Bonds15

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

1-[3-[4-(butylaminomethyl)phenyl]-2-[[3-[naphthalen-2-yl(sulfino)amino]-3-phenylpropanoyl]amino]propanoyl]pyrrolidine (PubChem CID 69332650) has the molecular formula C37H44N4O4S and a molecular weight of 640.85 g/mol. Its IUPAC name is 1-[3-[4-(butylaminomethyl)phenyl]-2-[[3-[naphthalen-2-yl(sulfino)amino]-3-phenylpropanoyl]amino]propanoyl]pyrrolidine.

Molecular Properties

Compound Name1-[3-[4-(butylaminomethyl)phenyl]-2-[[3-[naphthalen-2-yl(sulfino)amino]-3-phenylpropanoyl]amino]propanoyl]pyrrolidine
PubChem CID69332650
Molecular FormulaC37H44N4O4S
Molecular Weight640.85 g/mol
Exact Mass640.31
IUPAC Name1-[3-[4-(butylaminomethyl)phenyl]-2-[[3-[naphthalen-2-yl(sulfino)amino]-3-phenylpropanoyl]amino]propanoyl]pyrrolidine
SMILESCCCCNCc1ccc(CC(NC(=O)CC(c2ccccc2)N(c2ccc3ccccc3c2)S(=O)O)C(=O)N2CCCC2)cc1
InChIInChI=1S/C37H44N4O4S/c1-2-3-21-38-27-29-17-15-28(16-18-29)24-34(37(43)40-22-9-10-23-40)39-36(42)26-35(31-12-5-4-6-13-31)41(46(44)45)33-20-19-30-11-7-8-14-32(30)25-33/h4-8,11-20,25,34-35,38H,2-3,9-10,21-24,26-27H2,1H3,(H,39,42)(H,44,45)
InChIKeyHVZJTUVBPXWRAO-UHFFFAOYSA-N
XLogP6.15
TPSA101.98 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.85
LogP ≤ 56.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', '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
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1-[3-[4-(aminomethyl)phenyl]-2-[[3-[naphthalen-2-yl(sulfino)amino]-3-phenylpropanoyl]amino]propanoyl]pyrrolidine
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1-[3-[4-(methylsulfonyloxymethyl)phenyl]-2-[[3-[naphthalen-2-yl(sulfino)amino]-3-phenylpropanoyl]amino]propanoyl]pyrrolidine
CID 91423956
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N-(1-oxo-3-phenyl-1-pyrrolidin-1-ylpropan-2-yl)-4-pentylbenzamide
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7-(aminomethyl)-1-methyl-4-[[3-[naphthalen-2-yl(sulfino)amino]-3-phenylpropanoyl]amino]-2,2-dioxo-3,4-dihydro-2λ6,1-benzothiazine
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Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-(butylaminomethyl)phenyl]-2-[[3-[naphthalen-2-yl(sulfino)amino]-3-phenylpropanoyl]amino]propanoyl]pyrrolidine?
The IUPAC name of 1-[3-[4-(butylaminomethyl)phenyl]-2-[[3-[naphthalen-2-yl(sulfino)amino]-3-phenylpropanoyl]amino]propanoyl]pyrrolidine (CID 69332650) is 1-[3-[4-(butylaminomethyl)phenyl]-2-[[3-[naphthalen-2-yl(sulfino)amino]-3-phenylpropanoyl]amino]propanoyl]pyrrolidine.
What is the SMILES notation for 1-[3-[4-(butylaminomethyl)phenyl]-2-[[3-[naphthalen-2-yl(sulfino)amino]-3-phenylpropanoyl]amino]propanoyl]pyrrolidine?
The canonical SMILES for 1-[3-[4-(butylaminomethyl)phenyl]-2-[[3-[naphthalen-2-yl(sulfino)amino]-3-phenylpropanoyl]amino]propanoyl]pyrrolidine is CCCCNCc1ccc(CC(NC(=O)CC(c2ccccc2)N(c2ccc3ccccc3c2)S(=O)O)C(=O)N2CCCC2)cc1.
What is the InChIKey of 1-[3-[4-(butylaminomethyl)phenyl]-2-[[3-[naphthalen-2-yl(sulfino)amino]-3-phenylpropanoyl]amino]propanoyl]pyrrolidine?
The InChIKey is HVZJTUVBPXWRAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H44N4O4S/c1-2-3-21-38-27-29-17-15-28(16-18-29)24-34(37(43)40-22-9-10-23-40)39-36(42)26-35(31-12-5-4-6-13-31)41(46(44)45)33-20-19-30-11-7-8-14-32(30)25-33/h4-8,11-20,25,34-35,38H,2-3,9-10,21-24,26-27H2,1H3,(H,39,42)(H,44,45).
What are the key properties of 1-[3-[4-(butylaminomethyl)phenyl]-2-[[3-[naphthalen-2-yl(sulfino)amino]-3-phenylpropanoyl]amino]propanoyl]pyrrolidine?
1-[3-[4-(butylaminomethyl)phenyl]-2-[[3-[naphthalen-2-yl(sulfino)amino]-3-phenylpropanoyl]amino]propanoyl]pyrrolidine has a molecular weight of 640.85 g/mol, XLogP of 6.15, 15 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-(butylaminomethyl)phenyl]-2-[[3-[naphthalen-2-yl(sulfino)amino]-3-phenylpropanoyl]amino]propanoyl]pyrrolidine is sourced from PubChem (CID 69332650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).