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

C33H32N4O5S — CID 67581126

IUPAC2-[(3S)-1-[(3-cyanophenyl)methyl]-2-oxopyrrolidin-3-yl]-2-[(7-methoxynaphthalen-2-yl)sulfonylamino]-N-(2-phenylethyl)acetamide
SMILESCOc1ccc2ccc(S(=O)(=O)NC(C(=O)NCCc3ccccc3)[C@@H]3CCN(Cc4cccc(C#N)c4)C3=O)cc2c1
InChIInChI=1S/C33H32N4O5S/c1-42-28-12-10-26-11-13-29(20-27(26)19-28)43(40,41)36-31(32(38)35-16-14-23-6-3-2-4-7-23)30-15-17-37(33(30)39)22-25-9-5-8-24(18-25)21-34/h2-13,18-20,30-31,36H,14-17,22H2,1H3,(H,35,38)/t30-,31?/m0/s1
InChIKeyGNBIZDYXRICAJD-FSRLHOSWSA-N
MW596.71 g/mol
LogP3.77
Rot. Bonds11

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

2-[(3S)-1-[(3-cyanophenyl)methyl]-2-oxopyrrolidin-3-yl]-2-[(7-methoxynaphthalen-2-yl)sulfonylamino]-N-(2-phenylethyl)acetamide (PubChem CID 67581126) has the molecular formula C33H32N4O5S and a molecular weight of 596.71 g/mol. Its IUPAC name is 2-[(3S)-1-[(3-cyanophenyl)methyl]-2-oxopyrrolidin-3-yl]-2-[(7-methoxynaphthalen-2-yl)sulfonylamino]-N-(2-phenylethyl)acetamide.

Molecular Properties

Compound Name2-[(3S)-1-[(3-cyanophenyl)methyl]-2-oxopyrrolidin-3-yl]-2-[(7-methoxynaphthalen-2-yl)sulfonylamino]-N-(2-phenylethyl)acetamide
PubChem CID67581126
Molecular FormulaC33H32N4O5S
Molecular Weight596.71 g/mol
Exact Mass596.21
IUPAC Name2-[(3S)-1-[(3-cyanophenyl)methyl]-2-oxopyrrolidin-3-yl]-2-[(7-methoxynaphthalen-2-yl)sulfonylamino]-N-(2-phenylethyl)acetamide
SMILESCOc1ccc2ccc(S(=O)(=O)NC(C(=O)NCCc3ccccc3)[C@@H]3CCN(Cc4cccc(C#N)c4)C3=O)cc2c1
InChIInChI=1S/C33H32N4O5S/c1-42-28-12-10-26-11-13-29(20-27(26)19-28)43(40,41)36-31(32(38)35-16-14-23-6-3-2-4-7-23)30-15-17-37(33(30)39)22-25-9-5-8-24(18-25)21-34/h2-13,18-20,30-31,36H,14-17,22H2,1H3,(H,35,38)/t30-,31?/m0/s1
InChIKeyGNBIZDYXRICAJD-FSRLHOSWSA-N
XLogP3.77
TPSA128.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500596.71
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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-(2-phenylethyl)acetamide?
The IUPAC name of 2-[(3S)-1-[(3-cyanophenyl)methyl]-2-oxopyrrolidin-3-yl]-2-[(7-methoxynaphthalen-2-yl)sulfonylamino]-N-(2-phenylethyl)acetamide (CID 67581126) is 2-[(3S)-1-[(3-cyanophenyl)methyl]-2-oxopyrrolidin-3-yl]-2-[(7-methoxynaphthalen-2-yl)sulfonylamino]-N-(2-phenylethyl)acetamide.
What is the SMILES notation for 2-[(3S)-1-[(3-cyanophenyl)methyl]-2-oxopyrrolidin-3-yl]-2-[(7-methoxynaphthalen-2-yl)sulfonylamino]-N-(2-phenylethyl)acetamide?
The canonical SMILES for 2-[(3S)-1-[(3-cyanophenyl)methyl]-2-oxopyrrolidin-3-yl]-2-[(7-methoxynaphthalen-2-yl)sulfonylamino]-N-(2-phenylethyl)acetamide is COc1ccc2ccc(S(=O)(=O)NC(C(=O)NCCc3ccccc3)[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-(2-phenylethyl)acetamide?
The InChIKey is GNBIZDYXRICAJD-FSRLHOSWSA-N. The full InChI is InChI=1S/C33H32N4O5S/c1-42-28-12-10-26-11-13-29(20-27(26)19-28)43(40,41)36-31(32(38)35-16-14-23-6-3-2-4-7-23)30-15-17-37(33(30)39)22-25-9-5-8-24(18-25)21-34/h2-13,18-20,30-31,36H,14-17,22H2,1H3,(H,35,38)/t30-,31?/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-(2-phenylethyl)acetamide?
2-[(3S)-1-[(3-cyanophenyl)methyl]-2-oxopyrrolidin-3-yl]-2-[(7-methoxynaphthalen-2-yl)sulfonylamino]-N-(2-phenylethyl)acetamide has a molecular weight of 596.71 g/mol, XLogP of 3.77, 11 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-(2-phenylethyl)acetamide is sourced from PubChem (CID 67581126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).