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

C36H40N4O4S — CID 69332824

IUPAC1-[3-[4-(azetidin-1-ylmethyl)phenyl]-2-[[3-[naphthalen-2-yl(sulfino)amino]-3-phenylpropanoyl]amino]propanoyl]pyrrolidine
SMILESO=C(CC(c1ccccc1)N(c1ccc2ccccc2c1)S(=O)O)NC(Cc1ccc(CN2CCC2)cc1)C(=O)N1CCCC1
InChIInChI=1S/C36H40N4O4S/c41-35(37-33(36(42)39-21-6-7-22-39)23-27-13-15-28(16-14-27)26-38-19-8-20-38)25-34(30-10-2-1-3-11-30)40(45(43)44)32-18-17-29-9-4-5-12-31(29)24-32/h1-5,9-18,24,33-34H,6-8,19-23,25-26H2,(H,37,41)(H,43,44)
InChIKeySRRWQTONYMRRET-UHFFFAOYSA-N
MW624.81 g/mol
LogP5.47
Rot. Bonds12

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

1-[3-[4-(azetidin-1-ylmethyl)phenyl]-2-[[3-[naphthalen-2-yl(sulfino)amino]-3-phenylpropanoyl]amino]propanoyl]pyrrolidine (PubChem CID 69332824) has the molecular formula C36H40N4O4S and a molecular weight of 624.81 g/mol. Its IUPAC name is 1-[3-[4-(azetidin-1-ylmethyl)phenyl]-2-[[3-[naphthalen-2-yl(sulfino)amino]-3-phenylpropanoyl]amino]propanoyl]pyrrolidine.

Molecular Properties

Compound Name1-[3-[4-(azetidin-1-ylmethyl)phenyl]-2-[[3-[naphthalen-2-yl(sulfino)amino]-3-phenylpropanoyl]amino]propanoyl]pyrrolidine
PubChem CID69332824
Molecular FormulaC36H40N4O4S
Molecular Weight624.81 g/mol
Exact Mass624.28
IUPAC Name1-[3-[4-(azetidin-1-ylmethyl)phenyl]-2-[[3-[naphthalen-2-yl(sulfino)amino]-3-phenylpropanoyl]amino]propanoyl]pyrrolidine
SMILESO=C(CC(c1ccccc1)N(c1ccc2ccccc2c1)S(=O)O)NC(Cc1ccc(CN2CCC2)cc1)C(=O)N1CCCC1
InChIInChI=1S/C36H40N4O4S/c41-35(37-33(36(42)39-21-6-7-22-39)23-27-13-15-28(16-14-27)26-38-19-8-20-38)25-34(30-10-2-1-3-11-30)40(45(43)44)32-18-17-29-9-4-5-12-31(29)24-32/h1-5,9-18,24,33-34H,6-8,19-23,25-26H2,(H,37,41)(H,43,44)
InChIKeySRRWQTONYMRRET-UHFFFAOYSA-N
XLogP5.47
TPSA93.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.81
LogP ≤ 55.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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
CID 57440366
1-[3-[4-(aminomethyl)phenyl]-2-[[3-[naphthalen-2-yl(sulfino)amino]-3-phenylpropanoyl]amino]propanoyl]pyrrolidine
CID 57440347
1-[3-[4-(methylsulfonyloxymethyl)phenyl]-2-[[3-[naphthalen-2-yl(sulfino)amino]-3-phenylpropanoyl]amino]propanoyl]pyrrolidine
CID 91423956
1-[3-[4-(butylaminomethyl)phenyl]-2-[[3-[naphthalen-2-yl(sulfino)amino]-3-phenylpropanoyl]amino]propanoyl]pyrrolidine
CID 69332650
N-(1-oxo-3-phenyl-1-piperidin-1-ylpropan-2-yl)-2-phenylacetamide
CID 42696444
(3R)-3-amino-N-[(2R)-3-(4-cyanophenyl)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]-3-phenylpropanamide
CID 57226964
N-[3-[4-[[ethyl(methyl)amino]methyl]phenyl]-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]-3-(naphthalen-2-ylsulfonylamino)-3-phenylpropanamide
CID 21070335
2-amino-N-(1-oxo-3-phenyl-1-pyrrolidin-1-ylpropan-2-yl)acetamide
CID 119310977
[4-[(2R)-3-(4-benzylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]methylcarbamic acid
CID 155024982
N-[(2S)-1-oxo-3-phenyl-1-piperidin-1-ylpropan-2-yl]-3-phenylpropanamide
CID 110347374
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-(azetidin-1-ylmethyl)phenyl]-2-[[3-[naphthalen-2-yl(sulfino)amino]-3-phenylpropanoyl]amino]propanoyl]pyrrolidine?
The IUPAC name of 1-[3-[4-(azetidin-1-ylmethyl)phenyl]-2-[[3-[naphthalen-2-yl(sulfino)amino]-3-phenylpropanoyl]amino]propanoyl]pyrrolidine (CID 69332824) is 1-[3-[4-(azetidin-1-ylmethyl)phenyl]-2-[[3-[naphthalen-2-yl(sulfino)amino]-3-phenylpropanoyl]amino]propanoyl]pyrrolidine.
What is the SMILES notation for 1-[3-[4-(azetidin-1-ylmethyl)phenyl]-2-[[3-[naphthalen-2-yl(sulfino)amino]-3-phenylpropanoyl]amino]propanoyl]pyrrolidine?
The canonical SMILES for 1-[3-[4-(azetidin-1-ylmethyl)phenyl]-2-[[3-[naphthalen-2-yl(sulfino)amino]-3-phenylpropanoyl]amino]propanoyl]pyrrolidine is O=C(CC(c1ccccc1)N(c1ccc2ccccc2c1)S(=O)O)NC(Cc1ccc(CN2CCC2)cc1)C(=O)N1CCCC1.
What is the InChIKey of 1-[3-[4-(azetidin-1-ylmethyl)phenyl]-2-[[3-[naphthalen-2-yl(sulfino)amino]-3-phenylpropanoyl]amino]propanoyl]pyrrolidine?
The InChIKey is SRRWQTONYMRRET-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H40N4O4S/c41-35(37-33(36(42)39-21-6-7-22-39)23-27-13-15-28(16-14-27)26-38-19-8-20-38)25-34(30-10-2-1-3-11-30)40(45(43)44)32-18-17-29-9-4-5-12-31(29)24-32/h1-5,9-18,24,33-34H,6-8,19-23,25-26H2,(H,37,41)(H,43,44).
What are the key properties of 1-[3-[4-(azetidin-1-ylmethyl)phenyl]-2-[[3-[naphthalen-2-yl(sulfino)amino]-3-phenylpropanoyl]amino]propanoyl]pyrrolidine?
1-[3-[4-(azetidin-1-ylmethyl)phenyl]-2-[[3-[naphthalen-2-yl(sulfino)amino]-3-phenylpropanoyl]amino]propanoyl]pyrrolidine has a molecular weight of 624.81 g/mol, XLogP of 5.47, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-(azetidin-1-ylmethyl)phenyl]-2-[[3-[naphthalen-2-yl(sulfino)amino]-3-phenylpropanoyl]amino]propanoyl]pyrrolidine is sourced from PubChem (CID 69332824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).