1-[3-cyano-6-[(2-oxopyrrolidin-1-yl)methyl]-5-pentanoyl-2-pyridinyl]-N-(1-phenylethylsulfonyl)piperidine-4-carboxamide

C30H37N5O5S — CID 25204496

IUPAC1-[3-cyano-6-[(2-oxopyrrolidin-1-yl)methyl]-5-pentanoyl-2-pyridinyl]-N-(1-phenylethylsulfonyl)piperidine-4-carboxamide
SMILESCCCCC(=O)c1cc(C#N)c(N2CCC(C(=O)NS(=O)(=O)C(C)c3ccccc3)CC2)nc1CN1CCCC1=O
InChIInChI=1S/C30H37N5O5S/c1-3-4-11-27(36)25-18-24(19-31)29(32-26(25)20-35-15-8-12-28(35)37)34-16-13-23(14-17-34)30(38)33-41(39,40)21(2)22-9-6-5-7-10-22/h5-7,9-10,18,21,23H,3-4,8,11-17,20H2,1-2H3,(H,33,38)
InChIKeyFRCGIYOKPTUUCK-UHFFFAOYSA-N
MW579.72 g/mol
LogP3.87
Rot. Bonds11

About 1-[3-cyano-6-[(2-oxopyrrolidin-1-yl)methyl]-5-pentanoyl-2-pyridinyl]-N-(1-phenylethylsulfonyl)piperidine-4-carboxamide

1-[3-cyano-6-[(2-oxopyrrolidin-1-yl)methyl]-5-pentanoyl-2-pyridinyl]-N-(1-phenylethylsulfonyl)piperidine-4-carboxamide (PubChem CID 25204496) has the molecular formula C30H37N5O5S and a molecular weight of 579.72 g/mol. Its IUPAC name is 1-[3-cyano-6-[(2-oxopyrrolidin-1-yl)methyl]-5-pentanoyl-2-pyridinyl]-N-(1-phenylethylsulfonyl)piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[3-cyano-6-[(2-oxopyrrolidin-1-yl)methyl]-5-pentanoyl-2-pyridinyl]-N-(1-phenylethylsulfonyl)piperidine-4-carboxamide
PubChem CID25204496
Molecular FormulaC30H37N5O5S
Molecular Weight579.72 g/mol
Exact Mass579.25
IUPAC Name1-[3-cyano-6-[(2-oxopyrrolidin-1-yl)methyl]-5-pentanoyl-2-pyridinyl]-N-(1-phenylethylsulfonyl)piperidine-4-carboxamide
SMILESCCCCC(=O)c1cc(C#N)c(N2CCC(C(=O)NS(=O)(=O)C(C)c3ccccc3)CC2)nc1CN1CCCC1=O
InChIInChI=1S/C30H37N5O5S/c1-3-4-11-27(36)25-18-24(19-31)29(32-26(25)20-35-15-8-12-28(35)37)34-16-13-23(14-17-34)30(38)33-41(39,40)21(2)22-9-6-5-7-10-22/h5-7,9-10,18,21,23H,3-4,8,11-17,20H2,1-2H3,(H,33,38)
InChIKeyFRCGIYOKPTUUCK-UHFFFAOYSA-N
XLogP3.87
TPSA140.54 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.72
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[3-cyano-6-[(2-oxopyrrolidin-1-yl)methyl]-5-pentanoyl-2-pyridinyl]-N-(1-phenylethylsulfonyl)piperidine-4-carboxamide?
The IUPAC name of 1-[3-cyano-6-[(2-oxopyrrolidin-1-yl)methyl]-5-pentanoyl-2-pyridinyl]-N-(1-phenylethylsulfonyl)piperidine-4-carboxamide (CID 25204496) is 1-[3-cyano-6-[(2-oxopyrrolidin-1-yl)methyl]-5-pentanoyl-2-pyridinyl]-N-(1-phenylethylsulfonyl)piperidine-4-carboxamide.
What is the SMILES notation for 1-[3-cyano-6-[(2-oxopyrrolidin-1-yl)methyl]-5-pentanoyl-2-pyridinyl]-N-(1-phenylethylsulfonyl)piperidine-4-carboxamide?
The canonical SMILES for 1-[3-cyano-6-[(2-oxopyrrolidin-1-yl)methyl]-5-pentanoyl-2-pyridinyl]-N-(1-phenylethylsulfonyl)piperidine-4-carboxamide is CCCCC(=O)c1cc(C#N)c(N2CCC(C(=O)NS(=O)(=O)C(C)c3ccccc3)CC2)nc1CN1CCCC1=O.
What is the InChIKey of 1-[3-cyano-6-[(2-oxopyrrolidin-1-yl)methyl]-5-pentanoyl-2-pyridinyl]-N-(1-phenylethylsulfonyl)piperidine-4-carboxamide?
The InChIKey is FRCGIYOKPTUUCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N5O5S/c1-3-4-11-27(36)25-18-24(19-31)29(32-26(25)20-35-15-8-12-28(35)37)34-16-13-23(14-17-34)30(38)33-41(39,40)21(2)22-9-6-5-7-10-22/h5-7,9-10,18,21,23H,3-4,8,11-17,20H2,1-2H3,(H,33,38).
What are the key properties of 1-[3-cyano-6-[(2-oxopyrrolidin-1-yl)methyl]-5-pentanoyl-2-pyridinyl]-N-(1-phenylethylsulfonyl)piperidine-4-carboxamide?
1-[3-cyano-6-[(2-oxopyrrolidin-1-yl)methyl]-5-pentanoyl-2-pyridinyl]-N-(1-phenylethylsulfonyl)piperidine-4-carboxamide has a molecular weight of 579.72 g/mol, XLogP of 3.87, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-cyano-6-[(2-oxopyrrolidin-1-yl)methyl]-5-pentanoyl-2-pyridinyl]-N-(1-phenylethylsulfonyl)piperidine-4-carboxamide is sourced from PubChem (CID 25204496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).