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

C31H33N5O3S — CID 100590232

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

2-methoxy-N-[2-methoxy-5-[(4R,5R)-4-pyridin-2-yl-2-sulfanylidene-5-(2,4,5-trimethyl-1-phenylpyrrol-3-yl)imidazolidin-1-yl]phenyl]acetamide (PubChem CID 100590232) has the molecular formula C31H33N5O3S and a molecular weight of 555.70 g/mol. Its IUPAC name is 2-methoxy-N-[2-methoxy-5-[(4R,5R)-4-pyridin-2-yl-2-sulfanylidene-5-(2,4,5-trimethyl-1-phenylpyrrol-3-yl)imidazolidin-1-yl]phenyl]acetamide.

Molecular Properties

• Compound Name: 2-methoxy-N-[2-methoxy-5-[(4R,5R)-4-pyridin-2-yl-2-sulfanylidene-5-(2,4,5-trimethyl-1-phenylpyrrol-3-yl)imidazolidin-1-yl]phenyl]acetamide
• PubChem CID: 100590232
• Molecular Formula: C31H33N5O3S
• Molecular Weight: 555.70 g/mol
• Exact Mass: 555.23
• IUPAC Name: 2-methoxy-N-[2-methoxy-5-[(4R,5R)-4-pyridin-2-yl-2-sulfanylidene-5-(2,4,5-trimethyl-1-phenylpyrrol-3-yl)imidazolidin-1-yl]phenyl]acetamide
• SMILES: COCC(=O)Nc1cc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2c(C)c(C)n(-c3ccccc3)c2C)ccc1OC
• InChI: InChI=1S/C31H33N5O3S/c1-19-20(2)35(22-11-7-6-8-12-22)21(3)28(19)30-29(24-13-9-10-16-32-24)34-31(40)36(30)23-14-15-26(39-5)25(17-23)33-27(37)18-38-4/h6-17,29-30H,18H2,1-5H3,(H,33,37)(H,34,40)/t29-,30+/m0/s1
• InChIKey: HJMJCJOBCDZKEE-XZWHSSHBSA-N
• XLogP: 5.57
• TPSA: 80.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.70
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-methoxy-N-[2-methoxy-5-[(4R,5R)-4-pyridin-2-yl-2-sulfanylidene-5-(2,4,5-trimethyl-1-phenylpyrrol-3-yl)imidazolidin-1-yl]phenyl]acetamide (CID 100590232) is 2-methoxy-N-[2-methoxy-5-[(4R,5R)-4-pyridin-2-yl-2-sulfanylidene-5-(2,4,5-trimethyl-1-phenylpyrrol-3-yl)imidazolidin-1-yl]phenyl]acetamide.

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

The canonical SMILES for 2-methoxy-N-[2-methoxy-5-[(4R,5R)-4-pyridin-2-yl-2-sulfanylidene-5-(2,4,5-trimethyl-1-phenylpyrrol-3-yl)imidazolidin-1-yl]phenyl]acetamide is COCC(=O)Nc1cc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2c(C)c(C)n(-c3ccccc3)c2C)ccc1OC.

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

The InChIKey is HJMJCJOBCDZKEE-XZWHSSHBSA-N. The full InChI is InChI=1S/C31H33N5O3S/c1-19-20(2)35(22-11-7-6-8-12-22)21(3)28(19)30-29(24-13-9-10-16-32-24)34-31(40)36(30)23-14-15-26(39-5)25(17-23)33-27(37)18-38-4/h6-17,29-30H,18H2,1-5H3,(H,33,37)(H,34,40)/t29-,30+/m0/s1.

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

2-methoxy-N-[2-methoxy-5-[(4R,5R)-4-pyridin-2-yl-2-sulfanylidene-5-(2,4,5-trimethyl-1-phenylpyrrol-3-yl)imidazolidin-1-yl]phenyl]acetamide has a molecular weight of 555.70 g/mol, XLogP of 5.57, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methoxy-N-[2-methoxy-5-[(4R,5R)-4-pyridin-2-yl-2-sulfanylidene-5-(2,4,5-trimethyl-1-phenylpyrrol-3-yl)imidazolidin-1-yl]phenyl]acetamide is sourced from PubChem (CID 100590232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).