N-[2-methoxy-4-[(4S,5S)-4-pyridin-2-yl-2-sulfanylidene-5-(2,4,5-trimethyl-1-phenylpyrrol-3-yl)imidazolidin-1-yl]phenyl]-2,2-dimethylpropanamide

C33H37N5O2S — CID 100546686

About N-[2-methoxy-4-[(4S,5S)-4-pyridin-2-yl-2-sulfanylidene-5-(2,4,5-trimethyl-1-phenylpyrrol-3-yl)imidazolidin-1-yl]phenyl]-2,2-dimethylpropanamide

N-[2-methoxy-4-[(4S,5S)-4-pyridin-2-yl-2-sulfanylidene-5-(2,4,5-trimethyl-1-phenylpyrrol-3-yl)imidazolidin-1-yl]phenyl]-2,2-dimethylpropanamide (PubChem CID 100546686) has the molecular formula C33H37N5O2S and a molecular weight of 567.76 g/mol. Its IUPAC name is N-[2-methoxy-4-[(4S,5S)-4-pyridin-2-yl-2-sulfanylidene-5-(2,4,5-trimethyl-1-phenylpyrrol-3-yl)imidazolidin-1-yl]phenyl]-2,2-dimethylpropanamide.

Molecular Properties

• Compound Name: N-[2-methoxy-4-[(4S,5S)-4-pyridin-2-yl-2-sulfanylidene-5-(2,4,5-trimethyl-1-phenylpyrrol-3-yl)imidazolidin-1-yl]phenyl]-2,2-dimethylpropanamide
• PubChem CID: 100546686
• Molecular Formula: C33H37N5O2S
• Molecular Weight: 567.76 g/mol
• Exact Mass: 567.27
• IUPAC Name: N-[2-methoxy-4-[(4S,5S)-4-pyridin-2-yl-2-sulfanylidene-5-(2,4,5-trimethyl-1-phenylpyrrol-3-yl)imidazolidin-1-yl]phenyl]-2,2-dimethylpropanamide
• SMILES: COc1cc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2c(C)c(C)n(-c3ccccc3)c2C)ccc1NC(=O)C(C)(C)C
• InChI: InChI=1S/C33H37N5O2S/c1-20-21(2)37(23-13-9-8-10-14-23)22(3)28(20)30-29(26-15-11-12-18-34-26)36-32(41)38(30)24-16-17-25(27(19-24)40-7)35-31(39)33(4,5)6/h8-19,29-30H,1-7H3,(H,35,39)(H,36,41)/t29-,30+/m1/s1
• InChIKey: LSNYYUKDRHZKTG-IHLOFXLRSA-N
• XLogP: 6.97
• TPSA: 71.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.76
LogP ≤ 5	6.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-methoxy-4-[(4S,5S)-4-pyridin-2-yl-2-sulfanylidene-5-(2,4,5-trimethyl-1-phenylpyrrol-3-yl)imidazolidin-1-yl]phenyl]-2,2-dimethylpropanamide?

The IUPAC name of N-[2-methoxy-4-[(4S,5S)-4-pyridin-2-yl-2-sulfanylidene-5-(2,4,5-trimethyl-1-phenylpyrrol-3-yl)imidazolidin-1-yl]phenyl]-2,2-dimethylpropanamide (CID 100546686) is N-[2-methoxy-4-[(4S,5S)-4-pyridin-2-yl-2-sulfanylidene-5-(2,4,5-trimethyl-1-phenylpyrrol-3-yl)imidazolidin-1-yl]phenyl]-2,2-dimethylpropanamide.

What is the SMILES notation for N-[2-methoxy-4-[(4S,5S)-4-pyridin-2-yl-2-sulfanylidene-5-(2,4,5-trimethyl-1-phenylpyrrol-3-yl)imidazolidin-1-yl]phenyl]-2,2-dimethylpropanamide?

The canonical SMILES for N-[2-methoxy-4-[(4S,5S)-4-pyridin-2-yl-2-sulfanylidene-5-(2,4,5-trimethyl-1-phenylpyrrol-3-yl)imidazolidin-1-yl]phenyl]-2,2-dimethylpropanamide is COc1cc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2c(C)c(C)n(-c3ccccc3)c2C)ccc1NC(=O)C(C)(C)C.

What is the InChIKey of N-[2-methoxy-4-[(4S,5S)-4-pyridin-2-yl-2-sulfanylidene-5-(2,4,5-trimethyl-1-phenylpyrrol-3-yl)imidazolidin-1-yl]phenyl]-2,2-dimethylpropanamide?

The InChIKey is LSNYYUKDRHZKTG-IHLOFXLRSA-N. The full InChI is InChI=1S/C33H37N5O2S/c1-20-21(2)37(23-13-9-8-10-14-23)22(3)28(20)30-29(26-15-11-12-18-34-26)36-32(41)38(30)24-16-17-25(27(19-24)40-7)35-31(39)33(4,5)6/h8-19,29-30H,1-7H3,(H,35,39)(H,36,41)/t29-,30+/m1/s1.

What are the key properties of N-[2-methoxy-4-[(4S,5S)-4-pyridin-2-yl-2-sulfanylidene-5-(2,4,5-trimethyl-1-phenylpyrrol-3-yl)imidazolidin-1-yl]phenyl]-2,2-dimethylpropanamide?

N-[2-methoxy-4-[(4S,5S)-4-pyridin-2-yl-2-sulfanylidene-5-(2,4,5-trimethyl-1-phenylpyrrol-3-yl)imidazolidin-1-yl]phenyl]-2,2-dimethylpropanamide has a molecular weight of 567.76 g/mol, XLogP of 6.97, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-methoxy-4-[(4S,5S)-4-pyridin-2-yl-2-sulfanylidene-5-(2,4,5-trimethyl-1-phenylpyrrol-3-yl)imidazolidin-1-yl]phenyl]-2,2-dimethylpropanamide is sourced from PubChem (CID 100546686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).