(2S)-N-cyclohexyl-2-(4-oxo-1,5-diazacycloundecane-1-carbonyl)pyrrolidine-1-carboxamide

C21H36N4O3 — CID 110201468

IUPAC(2S)-N-cyclohexyl-2-(4-oxo-1,5-diazacycloundecane-1-carbonyl)pyrrolidine-1-carboxamide
SMILESO=C1CCN(C(=O)[C@@H]2CCCN2C(=O)NC2CCCCC2)CCCCCCN1
InChIInChI=1S/C21H36N4O3/c26-19-12-16-24(14-7-2-1-6-13-22-19)20(27)18-11-8-15-25(18)21(28)23-17-9-4-3-5-10-17/h17-18H,1-16H2,(H,22,26)(H,23,28)/t18-/m0/s1
InChIKeyMVGJREIBPAIWTM-SFHVURJKSA-N
MW392.54 g/mol
LogP2.40
Rot. Bonds2

About (2S)-N-cyclohexyl-2-(4-oxo-1,5-diazacycloundecane-1-carbonyl)pyrrolidine-1-carboxamide

(2S)-N-cyclohexyl-2-(4-oxo-1,5-diazacycloundecane-1-carbonyl)pyrrolidine-1-carboxamide (PubChem CID 110201468) has the molecular formula C21H36N4O3 and a molecular weight of 392.54 g/mol. Its IUPAC name is (2S)-N-cyclohexyl-2-(4-oxo-1,5-diazacycloundecane-1-carbonyl)pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(2S)-N-cyclohexyl-2-(4-oxo-1,5-diazacycloundecane-1-carbonyl)pyrrolidine-1-carboxamide
PubChem CID110201468
Molecular FormulaC21H36N4O3
Molecular Weight392.54 g/mol
Exact Mass392.28
IUPAC Name(2S)-N-cyclohexyl-2-(4-oxo-1,5-diazacycloundecane-1-carbonyl)pyrrolidine-1-carboxamide
SMILESO=C1CCN(C(=O)[C@@H]2CCCN2C(=O)NC2CCCCC2)CCCCCCN1
InChIInChI=1S/C21H36N4O3/c26-19-12-16-24(14-7-2-1-6-13-22-19)20(27)18-11-8-15-25(18)21(28)23-17-9-4-3-5-10-17/h17-18H,1-16H2,(H,22,26)(H,23,28)/t18-/m0/s1
InChIKeyMVGJREIBPAIWTM-SFHVURJKSA-N
XLogP2.40
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.54
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-cyclohexyl-2-(4-oxo-1,5-diazacycloundecane-1-carbonyl)pyrrolidine-1-carboxamide?
The IUPAC name of (2S)-N-cyclohexyl-2-(4-oxo-1,5-diazacycloundecane-1-carbonyl)pyrrolidine-1-carboxamide (CID 110201468) is (2S)-N-cyclohexyl-2-(4-oxo-1,5-diazacycloundecane-1-carbonyl)pyrrolidine-1-carboxamide.
What is the SMILES notation for (2S)-N-cyclohexyl-2-(4-oxo-1,5-diazacycloundecane-1-carbonyl)pyrrolidine-1-carboxamide?
The canonical SMILES for (2S)-N-cyclohexyl-2-(4-oxo-1,5-diazacycloundecane-1-carbonyl)pyrrolidine-1-carboxamide is O=C1CCN(C(=O)[C@@H]2CCCN2C(=O)NC2CCCCC2)CCCCCCN1.
What is the InChIKey of (2S)-N-cyclohexyl-2-(4-oxo-1,5-diazacycloundecane-1-carbonyl)pyrrolidine-1-carboxamide?
The InChIKey is MVGJREIBPAIWTM-SFHVURJKSA-N. The full InChI is InChI=1S/C21H36N4O3/c26-19-12-16-24(14-7-2-1-6-13-22-19)20(27)18-11-8-15-25(18)21(28)23-17-9-4-3-5-10-17/h17-18H,1-16H2,(H,22,26)(H,23,28)/t18-/m0/s1.
What are the key properties of (2S)-N-cyclohexyl-2-(4-oxo-1,5-diazacycloundecane-1-carbonyl)pyrrolidine-1-carboxamide?
(2S)-N-cyclohexyl-2-(4-oxo-1,5-diazacycloundecane-1-carbonyl)pyrrolidine-1-carboxamide has a molecular weight of 392.54 g/mol, XLogP of 2.40, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-cyclohexyl-2-(4-oxo-1,5-diazacycloundecane-1-carbonyl)pyrrolidine-1-carboxamide is sourced from PubChem (CID 110201468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).