N-[1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]-4-[3,3-dimethyl-2-[(1-methylcyclopropanecarbonyl)amino]butanoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide

About N-[1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]-4-[3,3-dimethyl-2-[(1-methylcyclopropanecarbonyl)amino]butanoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide

N-[1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]-4-[3,3-dimethyl-2-[(1-methylcyclopropanecarbonyl)amino]butanoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide (PubChem CID 167425081) has the molecular formula C28H39N5O4 and a molecular weight of 509.65 g/mol. Its IUPAC name is N-[1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]-4-[3,3-dimethyl-2-[(1-methylcyclopropanecarbonyl)amino]butanoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide.

Molecular Properties

Compound Name	N-[1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]-4-[3,3-dimethyl-2-[(1-methylcyclopropanecarbonyl)amino]butanoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide
PubChem CID	167425081
Molecular Formula	C28H39N5O4
Molecular Weight	509.65 g/mol
Exact Mass	509.30
IUPAC Name	N-[1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]-4-[3,3-dimethyl-2-[(1-methylcyclopropanecarbonyl)amino]butanoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide
SMILES	CC1(C(=O)NC(C(=O)N2CC3C4C=CC(C4)C3C2C(=O)NC(C#N)CC2CCNC2=O)C(C)(C)C)CC1
InChI	InChI=1S/C28H39N5O4/c1-27(2,3)22(32-26(37)28(4)8-9-28)25(36)33-14-19-15-5-6-16(11-15)20(19)21(33)24(35)31-18(13-29)12-17-7-10-30-23(17)34/h5-6,15-22H,7-12,14H2,1-4H3,(H,30,34)(H,31,35)(H,32,37)
InChIKey	UAZAGBBEXRQDFS-UHFFFAOYSA-N
XLogP	1.50
TPSA	131.40 Å²
H-Bond Donors	3
H-Bond Acceptors	5
Rotatable Bonds	7
Heavy Atoms	37
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.65
LogP ≤ 5	1.50
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-[1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]-4-[3,3-dimethyl-2-[(1-methylcyclopropanecarbonyl)amino]butanoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide?

The IUPAC name of N-[1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]-4-[3,3-dimethyl-2-[(1-methylcyclopropanecarbonyl)amino]butanoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide (CID 167425081) is N-[1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]-4-[3,3-dimethyl-2-[(1-methylcyclopropanecarbonyl)amino]butanoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide.

What is the SMILES notation for N-[1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]-4-[3,3-dimethyl-2-[(1-methylcyclopropanecarbonyl)amino]butanoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide?

The canonical SMILES for N-[1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]-4-[3,3-dimethyl-2-[(1-methylcyclopropanecarbonyl)amino]butanoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide is CC1(C(=O)NC(C(=O)N2CC3C4C=CC(C4)C3C2C(=O)NC(C#N)CC2CCNC2=O)C(C)(C)C)CC1.

What is the InChIKey of N-[1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]-4-[3,3-dimethyl-2-[(1-methylcyclopropanecarbonyl)amino]butanoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide?

The InChIKey is UAZAGBBEXRQDFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39N5O4/c1-27(2,3)22(32-26(37)28(4)8-9-28)25(36)33-14-19-15-5-6-16(11-15)20(19)21(33)24(35)31-18(13-29)12-17-7-10-30-23(17)34/h5-6,15-22H,7-12,14H2,1-4H3,(H,30,34)(H,31,35)(H,32,37).

What are the key properties of N-[1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]-4-[3,3-dimethyl-2-[(1-methylcyclopropanecarbonyl)amino]butanoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide?

N-[1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]-4-[3,3-dimethyl-2-[(1-methylcyclopropanecarbonyl)amino]butanoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide has a molecular weight of 509.65 g/mol, XLogP of 1.50, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]-4-[3,3-dimethyl-2-[(1-methylcyclopropanecarbonyl)amino]butanoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide is sourced from PubChem (CID 167425081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).