N-[2-methoxy-4-[(4R,5R)-5-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]propanamide

C27H33N5O3S — CID 100561667

About N-[2-methoxy-4-[(4R,5R)-5-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]propanamide

N-[2-methoxy-4-[(4R,5R)-5-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]propanamide (PubChem CID 100561667) has the molecular formula C27H33N5O3S and a molecular weight of 507.66 g/mol. Its IUPAC name is N-[2-methoxy-4-[(4R,5R)-5-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]propanamide.

Molecular Properties

• Compound Name: N-[2-methoxy-4-[(4R,5R)-5-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]propanamide
• PubChem CID: 100561667
• Molecular Formula: C27H33N5O3S
• Molecular Weight: 507.66 g/mol
• Exact Mass: 507.23
• IUPAC Name: N-[2-methoxy-4-[(4R,5R)-5-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]propanamide
• SMILES: CCC(=O)Nc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cc(C)n(CCOC)c2C)cc1OC
• InChI: InChI=1S/C27H33N5O3S/c1-6-24(33)29-21-11-10-19(16-23(21)35-5)32-26(20-15-17(2)31(18(20)3)13-14-34-4)25(30-27(32)36)22-9-7-8-12-28-22/h7-12,15-16,25-26H,6,13-14H2,1-5H3,(H,29,33)(H,30,36)/t25-,26+/m0/s1
• InChIKey: MDGBEEJVEQOJAM-IZZNHLLZSA-N
• XLogP: 4.68
• TPSA: 80.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.66
LogP ≤ 5	4.68
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 N-[2-methoxy-4-[(4R,5R)-5-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]propanamide?

The IUPAC name of N-[2-methoxy-4-[(4R,5R)-5-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]propanamide (CID 100561667) is N-[2-methoxy-4-[(4R,5R)-5-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]propanamide.

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

The canonical SMILES for N-[2-methoxy-4-[(4R,5R)-5-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]propanamide is CCC(=O)Nc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cc(C)n(CCOC)c2C)cc1OC.

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

The InChIKey is MDGBEEJVEQOJAM-IZZNHLLZSA-N. The full InChI is InChI=1S/C27H33N5O3S/c1-6-24(33)29-21-11-10-19(16-23(21)35-5)32-26(20-15-17(2)31(18(20)3)13-14-34-4)25(30-27(32)36)22-9-7-8-12-28-22/h7-12,15-16,25-26H,6,13-14H2,1-5H3,(H,29,33)(H,30,36)/t25-,26+/m0/s1.

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

N-[2-methoxy-4-[(4R,5R)-5-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]propanamide has a molecular weight of 507.66 g/mol, XLogP of 4.68, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-methoxy-4-[(4R,5R)-5-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]propanamide is sourced from PubChem (CID 100561667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).