2-[(3S)-1-[(3-cyanophenyl)methyl]-2-oxopyrrolidin-3-yl]-2-[(7-methoxynaphthalen-2-yl)sulfonylamino]-N-(3-phenylpropyl)acetamide

C34H34N4O5S — CID 67583023

IUPAC2-[(3S)-1-[(3-cyanophenyl)methyl]-2-oxopyrrolidin-3-yl]-2-[(7-methoxynaphthalen-2-yl)sulfonylamino]-N-(3-phenylpropyl)acetamide
SMILESCOc1ccc2ccc(S(=O)(=O)NC(C(=O)NCCCc3ccccc3)[C@@H]3CCN(Cc4cccc(C#N)c4)C3=O)cc2c1
InChIInChI=1S/C34H34N4O5S/c1-43-29-14-12-27-13-15-30(21-28(27)20-29)44(41,42)37-32(33(39)36-17-6-11-24-7-3-2-4-8-24)31-16-18-38(34(31)40)23-26-10-5-9-25(19-26)22-35/h2-5,7-10,12-15,19-21,31-32,37H,6,11,16-18,23H2,1H3,(H,36,39)/t31-,32?/m0/s1
InChIKeyWYGYCTJYBZMDBC-CYZZXXEPSA-N
MW610.74 g/mol
LogP4.16
Rot. Bonds12

About 2-[(3S)-1-[(3-cyanophenyl)methyl]-2-oxopyrrolidin-3-yl]-2-[(7-methoxynaphthalen-2-yl)sulfonylamino]-N-(3-phenylpropyl)acetamide

2-[(3S)-1-[(3-cyanophenyl)methyl]-2-oxopyrrolidin-3-yl]-2-[(7-methoxynaphthalen-2-yl)sulfonylamino]-N-(3-phenylpropyl)acetamide (PubChem CID 67583023) has the molecular formula C34H34N4O5S and a molecular weight of 610.74 g/mol. Its IUPAC name is 2-[(3S)-1-[(3-cyanophenyl)methyl]-2-oxopyrrolidin-3-yl]-2-[(7-methoxynaphthalen-2-yl)sulfonylamino]-N-(3-phenylpropyl)acetamide.

Molecular Properties

Compound Name2-[(3S)-1-[(3-cyanophenyl)methyl]-2-oxopyrrolidin-3-yl]-2-[(7-methoxynaphthalen-2-yl)sulfonylamino]-N-(3-phenylpropyl)acetamide
PubChem CID67583023
Molecular FormulaC34H34N4O5S
Molecular Weight610.74 g/mol
Exact Mass610.22
IUPAC Name2-[(3S)-1-[(3-cyanophenyl)methyl]-2-oxopyrrolidin-3-yl]-2-[(7-methoxynaphthalen-2-yl)sulfonylamino]-N-(3-phenylpropyl)acetamide
SMILESCOc1ccc2ccc(S(=O)(=O)NC(C(=O)NCCCc3ccccc3)[C@@H]3CCN(Cc4cccc(C#N)c4)C3=O)cc2c1
InChIInChI=1S/C34H34N4O5S/c1-43-29-14-12-27-13-15-30(21-28(27)20-29)44(41,42)37-32(33(39)36-17-6-11-24-7-3-2-4-8-24)31-16-18-38(34(31)40)23-26-10-5-9-25(19-26)22-35/h2-5,7-10,12-15,19-21,31-32,37H,6,11,16-18,23H2,1H3,(H,36,39)/t31-,32?/m0/s1
InChIKeyWYGYCTJYBZMDBC-CYZZXXEPSA-N
XLogP4.16
TPSA128.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500610.74
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[(3S)-1-[(3-cyanophenyl)methyl]-2-oxopyrrolidin-3-yl]-2-[(7-methoxynaphthalen-2-yl)sulfonylamino]-N-(2-phenylethyl)acetamide
CID 67581126
N-[(3S)-1-[(3-cyanophenyl)methyl]-2-oxopyrrolidin-3-yl]-N-[(2-fluorophenyl)methyl]-7-methoxynaphthalene-2-sulfonamide
CID 139802151
2-[[(3S)-1-[(3-cyanophenyl)methyl]-2-oxopyrrolidin-3-yl]-naphthalen-2-ylsulfonylamino]-N-(2-phenylethyl)acetamide
CID 18392423
N-[(3S)-1-[(3-cyanophenyl)methyl]-2-oxopyrrolidin-3-yl]-7-hydroxynaphthalene-2-sulfonamide
CID 10645849
N-[1-[(3-cyanophenyl)methyl]-2-oxopiperidin-3-yl]naphthalene-2-sulfonamide
CID 54070623
N-[(3S)-1-[(3-cyanophenyl)methyl]-2-oxopyrrolidin-3-yl]-4-phenoxybenzenesulfonamide
CID 10789587
5-chloro-N-[(3S)-1-[(3-cyanophenyl)methyl]-2-oxopyrrolidin-3-yl]-6-methoxynaphthalene-2-sulfonamide
CID 54501431
3-[[(3R)-3-[(7-methoxynaphthalen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]methyl]benzenecarboximidamide
CID 10766061
3-[[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methyl]benzonitrile
CID 8746367
7-methoxy-N-[(3S)-2-oxo-1-(thiophen-3-ylmethyl)pyrrolidin-3-yl]naphthalene-2-sulfonamide
CID 140986658
N-[(3S)-1-(3H-benzimidazol-5-ylmethyl)-2-oxopyrrolidin-3-yl]-7-methoxynaphthalene-2-sulfonamide;2,2,2-trifluoroacetic acid
CID 70084732
3-[[(3S)-3-[benzyl-(7-methoxynaphthalen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]methyl]benzenecarboximidamide
CID 10721219

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-1-[(3-cyanophenyl)methyl]-2-oxopyrrolidin-3-yl]-2-[(7-methoxynaphthalen-2-yl)sulfonylamino]-N-(3-phenylpropyl)acetamide?
The IUPAC name of 2-[(3S)-1-[(3-cyanophenyl)methyl]-2-oxopyrrolidin-3-yl]-2-[(7-methoxynaphthalen-2-yl)sulfonylamino]-N-(3-phenylpropyl)acetamide (CID 67583023) is 2-[(3S)-1-[(3-cyanophenyl)methyl]-2-oxopyrrolidin-3-yl]-2-[(7-methoxynaphthalen-2-yl)sulfonylamino]-N-(3-phenylpropyl)acetamide.
What is the SMILES notation for 2-[(3S)-1-[(3-cyanophenyl)methyl]-2-oxopyrrolidin-3-yl]-2-[(7-methoxynaphthalen-2-yl)sulfonylamino]-N-(3-phenylpropyl)acetamide?
The canonical SMILES for 2-[(3S)-1-[(3-cyanophenyl)methyl]-2-oxopyrrolidin-3-yl]-2-[(7-methoxynaphthalen-2-yl)sulfonylamino]-N-(3-phenylpropyl)acetamide is COc1ccc2ccc(S(=O)(=O)NC(C(=O)NCCCc3ccccc3)[C@@H]3CCN(Cc4cccc(C#N)c4)C3=O)cc2c1.
What is the InChIKey of 2-[(3S)-1-[(3-cyanophenyl)methyl]-2-oxopyrrolidin-3-yl]-2-[(7-methoxynaphthalen-2-yl)sulfonylamino]-N-(3-phenylpropyl)acetamide?
The InChIKey is WYGYCTJYBZMDBC-CYZZXXEPSA-N. The full InChI is InChI=1S/C34H34N4O5S/c1-43-29-14-12-27-13-15-30(21-28(27)20-29)44(41,42)37-32(33(39)36-17-6-11-24-7-3-2-4-8-24)31-16-18-38(34(31)40)23-26-10-5-9-25(19-26)22-35/h2-5,7-10,12-15,19-21,31-32,37H,6,11,16-18,23H2,1H3,(H,36,39)/t31-,32?/m0/s1.
What are the key properties of 2-[(3S)-1-[(3-cyanophenyl)methyl]-2-oxopyrrolidin-3-yl]-2-[(7-methoxynaphthalen-2-yl)sulfonylamino]-N-(3-phenylpropyl)acetamide?
2-[(3S)-1-[(3-cyanophenyl)methyl]-2-oxopyrrolidin-3-yl]-2-[(7-methoxynaphthalen-2-yl)sulfonylamino]-N-(3-phenylpropyl)acetamide has a molecular weight of 610.74 g/mol, XLogP of 4.16, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-1-[(3-cyanophenyl)methyl]-2-oxopyrrolidin-3-yl]-2-[(7-methoxynaphthalen-2-yl)sulfonylamino]-N-(3-phenylpropyl)acetamide is sourced from PubChem (CID 67583023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).