N-(3-cyano-1-cyclohexyl-4,5-dimethylpyrrol-2-yl)-2-[methyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]acetamide

C21H33N5O2 — CID 24507148

IUPACN-(3-cyano-1-cyclohexyl-4,5-dimethylpyrrol-2-yl)-2-[methyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]acetamide
SMILESCc1c(C#N)c(NC(=O)CN(C)CC(=O)NC(C)C)n(C2CCCCC2)c1C
InChIInChI=1S/C21H33N5O2/c1-14(2)23-19(27)12-25(5)13-20(28)24-21-18(11-22)15(3)16(4)26(21)17-9-7-6-8-10-17/h14,17H,6-10,12-13H2,1-5H3,(H,23,27)(H,24,28)
InChIKeyJVQBGWIYMLVNHU-UHFFFAOYSA-N
MW387.53 g/mol
LogP2.88
Rot. Bonds7

About N-(3-cyano-1-cyclohexyl-4,5-dimethylpyrrol-2-yl)-2-[methyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]acetamide

N-(3-cyano-1-cyclohexyl-4,5-dimethylpyrrol-2-yl)-2-[methyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]acetamide (PubChem CID 24507148) has the molecular formula C21H33N5O2 and a molecular weight of 387.53 g/mol. Its IUPAC name is N-(3-cyano-1-cyclohexyl-4,5-dimethylpyrrol-2-yl)-2-[methyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]acetamide.

Molecular Properties

Compound NameN-(3-cyano-1-cyclohexyl-4,5-dimethylpyrrol-2-yl)-2-[methyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]acetamide
PubChem CID24507148
Molecular FormulaC21H33N5O2
Molecular Weight387.53 g/mol
Exact Mass387.26
IUPAC NameN-(3-cyano-1-cyclohexyl-4,5-dimethylpyrrol-2-yl)-2-[methyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]acetamide
SMILESCc1c(C#N)c(NC(=O)CN(C)CC(=O)NC(C)C)n(C2CCCCC2)c1C
InChIInChI=1S/C21H33N5O2/c1-14(2)23-19(27)12-25(5)13-20(28)24-21-18(11-22)15(3)16(4)26(21)17-9-7-6-8-10-17/h14,17H,6-10,12-13H2,1-5H3,(H,23,27)(H,24,28)
InChIKeyJVQBGWIYMLVNHU-UHFFFAOYSA-N
XLogP2.88
TPSA90.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.53
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(3-cyano-1-cyclohexyl-4,5-dimethylpyrrol-2-yl)-2-[methyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]acetamide?
The IUPAC name of N-(3-cyano-1-cyclohexyl-4,5-dimethylpyrrol-2-yl)-2-[methyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]acetamide (CID 24507148) is N-(3-cyano-1-cyclohexyl-4,5-dimethylpyrrol-2-yl)-2-[methyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]acetamide.
What is the SMILES notation for N-(3-cyano-1-cyclohexyl-4,5-dimethylpyrrol-2-yl)-2-[methyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]acetamide?
The canonical SMILES for N-(3-cyano-1-cyclohexyl-4,5-dimethylpyrrol-2-yl)-2-[methyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]acetamide is Cc1c(C#N)c(NC(=O)CN(C)CC(=O)NC(C)C)n(C2CCCCC2)c1C.
What is the InChIKey of N-(3-cyano-1-cyclohexyl-4,5-dimethylpyrrol-2-yl)-2-[methyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]acetamide?
The InChIKey is JVQBGWIYMLVNHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N5O2/c1-14(2)23-19(27)12-25(5)13-20(28)24-21-18(11-22)15(3)16(4)26(21)17-9-7-6-8-10-17/h14,17H,6-10,12-13H2,1-5H3,(H,23,27)(H,24,28).
What are the key properties of N-(3-cyano-1-cyclohexyl-4,5-dimethylpyrrol-2-yl)-2-[methyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]acetamide?
N-(3-cyano-1-cyclohexyl-4,5-dimethylpyrrol-2-yl)-2-[methyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]acetamide has a molecular weight of 387.53 g/mol, XLogP of 2.88, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyano-1-cyclohexyl-4,5-dimethylpyrrol-2-yl)-2-[methyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]acetamide is sourced from PubChem (CID 24507148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).