3-[(4R,5R)-5-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2,5-dimethylphenyl)propanamide

About 3-[(4R,5R)-5-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2,5-dimethylphenyl)propanamide

3-[(4R,5R)-5-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2,5-dimethylphenyl)propanamide (PubChem CID 100702981) has the molecular formula C28H33N5OS and a molecular weight of 487.67 g/mol. Its IUPAC name is 3-[(4R,5R)-5-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2,5-dimethylphenyl)propanamide.

Molecular Properties

Compound Name	3-[(4R,5R)-5-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2,5-dimethylphenyl)propanamide
PubChem CID	100702981
Molecular Formula	C28H33N5OS
Molecular Weight	487.67 g/mol
Exact Mass	487.24
IUPAC Name	3-[(4R,5R)-5-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2,5-dimethylphenyl)propanamide
SMILES	Cc1ccc(C)c(NC(=O)CCN2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cc(C)n(C3CC3)c2C)c1
InChI	InChI=1S/C28H33N5OS/c1-17-8-9-18(2)24(15-17)30-25(34)12-14-32-27(22-16-19(3)33(20(22)4)21-10-11-21)26(31-28(32)35)23-7-5-6-13-29-23/h5-9,13,15-16,21,26-27H,10-12,14H2,1-4H3,(H,30,34)(H,31,35)/t26-,27+/m0/s1
InChIKey	VRSCBROSTQNMLG-RRPNLBNLSA-N
XLogP	5.45
TPSA	62.19 Å²
H-Bond Donors	2
H-Bond Acceptors	4
Rotatable Bonds	7
Heavy Atoms	35
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.67
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

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

The IUPAC name of 3-[(4R,5R)-5-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2,5-dimethylphenyl)propanamide (CID 100702981) is 3-[(4R,5R)-5-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2,5-dimethylphenyl)propanamide.

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

The canonical SMILES for 3-[(4R,5R)-5-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2,5-dimethylphenyl)propanamide is Cc1ccc(C)c(NC(=O)CCN2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cc(C)n(C3CC3)c2C)c1.

What is the InChIKey of 3-[(4R,5R)-5-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2,5-dimethylphenyl)propanamide?

The InChIKey is VRSCBROSTQNMLG-RRPNLBNLSA-N. The full InChI is InChI=1S/C28H33N5OS/c1-17-8-9-18(2)24(15-17)30-25(34)12-14-32-27(22-16-19(3)33(20(22)4)21-10-11-21)26(31-28(32)35)23-7-5-6-13-29-23/h5-9,13,15-16,21,26-27H,10-12,14H2,1-4H3,(H,30,34)(H,31,35)/t26-,27+/m0/s1.

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

3-[(4R,5R)-5-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2,5-dimethylphenyl)propanamide has a molecular weight of 487.67 g/mol, XLogP of 5.45, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(4R,5R)-5-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2,5-dimethylphenyl)propanamide is sourced from PubChem (CID 100702981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).