N-[4-[(4R,5R)-5-(1-cyclopentyl-2,5-dimethylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]-2,2-dimethylpropanamide

About N-[4-[(4R,5R)-5-(1-cyclopentyl-2,5-dimethylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]-2,2-dimethylpropanamide

N-[4-[(4R,5R)-5-(1-cyclopentyl-2,5-dimethylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]-2,2-dimethylpropanamide (PubChem CID 100542547) has the molecular formula C31H39N5O2S and a molecular weight of 545.75 g/mol. Its IUPAC name is N-[4-[(4R,5R)-5-(1-cyclopentyl-2,5-dimethylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]-2,2-dimethylpropanamide.

Molecular Properties

Compound Name	N-[4-[(4R,5R)-5-(1-cyclopentyl-2,5-dimethylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]-2,2-dimethylpropanamide
PubChem CID	100542547
Molecular Formula	C31H39N5O2S
Molecular Weight	545.75 g/mol
Exact Mass	545.28
IUPAC Name	N-[4-[(4R,5R)-5-(1-cyclopentyl-2,5-dimethylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]-2,2-dimethylpropanamide
SMILES	COc1cc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cc(C)n(C3CCCC3)c2C)ccc1NC(=O)C(C)(C)C
InChI	InChI=1S/C31H39N5O2S/c1-19-17-23(20(2)35(19)21-11-7-8-12-21)28-27(25-13-9-10-16-32-25)34-30(39)36(28)22-14-15-24(26(18-22)38-6)33-29(37)31(3,4)5/h9-10,13-18,21,27-28H,7-8,11-12H2,1-6H3,(H,33,37)(H,34,39)/t27-,28+/m0/s1
InChIKey	NLGUHHZYXOKQTK-WUFINQPMSA-N
XLogP	6.79
TPSA	71.42 Å²
H-Bond Donors	2
H-Bond Acceptors	5
Rotatable Bonds	6
Heavy Atoms	39
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.75
LogP ≤ 5	6.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-[4-[(4R,5R)-5-(1-cyclopentyl-2,5-dimethylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]-2,2-dimethylpropanamide?

The IUPAC name of N-[4-[(4R,5R)-5-(1-cyclopentyl-2,5-dimethylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]-2,2-dimethylpropanamide (CID 100542547) is N-[4-[(4R,5R)-5-(1-cyclopentyl-2,5-dimethylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]-2,2-dimethylpropanamide.

What is the SMILES notation for N-[4-[(4R,5R)-5-(1-cyclopentyl-2,5-dimethylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]-2,2-dimethylpropanamide?

The canonical SMILES for N-[4-[(4R,5R)-5-(1-cyclopentyl-2,5-dimethylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]-2,2-dimethylpropanamide is COc1cc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cc(C)n(C3CCCC3)c2C)ccc1NC(=O)C(C)(C)C.

What is the InChIKey of N-[4-[(4R,5R)-5-(1-cyclopentyl-2,5-dimethylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]-2,2-dimethylpropanamide?

The InChIKey is NLGUHHZYXOKQTK-WUFINQPMSA-N. The full InChI is InChI=1S/C31H39N5O2S/c1-19-17-23(20(2)35(19)21-11-7-8-12-21)28-27(25-13-9-10-16-32-25)34-30(39)36(28)22-14-15-24(26(18-22)38-6)33-29(37)31(3,4)5/h9-10,13-18,21,27-28H,7-8,11-12H2,1-6H3,(H,33,37)(H,34,39)/t27-,28+/m0/s1.

What are the key properties of N-[4-[(4R,5R)-5-(1-cyclopentyl-2,5-dimethylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]-2,2-dimethylpropanamide?

N-[4-[(4R,5R)-5-(1-cyclopentyl-2,5-dimethylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]-2,2-dimethylpropanamide has a molecular weight of 545.75 g/mol, XLogP of 6.79, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(4R,5R)-5-(1-cyclopentyl-2,5-dimethylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]-2,2-dimethylpropanamide is sourced from PubChem (CID 100542547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).