N-[5-[(4S,5R)-5-[2,5-dimethyl-1-(pyridin-4-ylmethyl)pyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]-2-methoxyacetamide

C30H32N6O3S — CID 100585500

About N-[5-[(4S,5R)-5-[2,5-dimethyl-1-(pyridin-4-ylmethyl)pyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]-2-methoxyacetamide

N-[5-[(4S,5R)-5-[2,5-dimethyl-1-(pyridin-4-ylmethyl)pyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]-2-methoxyacetamide (PubChem CID 100585500) has the molecular formula C30H32N6O3S and a molecular weight of 556.69 g/mol. Its IUPAC name is N-[5-[(4S,5R)-5-[2,5-dimethyl-1-(pyridin-4-ylmethyl)pyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]-2-methoxyacetamide.

Molecular Properties

• Compound Name: N-[5-[(4S,5R)-5-[2,5-dimethyl-1-(pyridin-4-ylmethyl)pyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]-2-methoxyacetamide
• PubChem CID: 100585500
• Molecular Formula: C30H32N6O3S
• Molecular Weight: 556.69 g/mol
• Exact Mass: 556.23
• IUPAC Name: N-[5-[(4S,5R)-5-[2,5-dimethyl-1-(pyridin-4-ylmethyl)pyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]-2-methoxyacetamide
• SMILES: COCC(=O)Nc1cc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cc(C)n(Cc3ccncc3)c2C)ccc1OC
• InChI: InChI=1S/C30H32N6O3S/c1-19-15-23(20(2)35(19)17-21-10-13-31-14-11-21)29-28(24-7-5-6-12-32-24)34-30(40)36(29)22-8-9-26(39-4)25(16-22)33-27(37)18-38-3/h5-16,28-29H,17-18H2,1-4H3,(H,33,37)(H,34,40)/t28-,29-/m1/s1
• InChIKey: CGYNNVBTIISJTA-FQLXRVMXSA-N
• XLogP: 4.71
• TPSA: 93.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.69
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[5-[(4S,5R)-5-[2,5-dimethyl-1-(pyridin-4-ylmethyl)pyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]-2-methoxyacetamide?

The IUPAC name of N-[5-[(4S,5R)-5-[2,5-dimethyl-1-(pyridin-4-ylmethyl)pyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]-2-methoxyacetamide (CID 100585500) is N-[5-[(4S,5R)-5-[2,5-dimethyl-1-(pyridin-4-ylmethyl)pyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]-2-methoxyacetamide.

What is the SMILES notation for N-[5-[(4S,5R)-5-[2,5-dimethyl-1-(pyridin-4-ylmethyl)pyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]-2-methoxyacetamide?

The canonical SMILES for N-[5-[(4S,5R)-5-[2,5-dimethyl-1-(pyridin-4-ylmethyl)pyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]-2-methoxyacetamide is COCC(=O)Nc1cc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cc(C)n(Cc3ccncc3)c2C)ccc1OC.

What is the InChIKey of N-[5-[(4S,5R)-5-[2,5-dimethyl-1-(pyridin-4-ylmethyl)pyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]-2-methoxyacetamide?

The InChIKey is CGYNNVBTIISJTA-FQLXRVMXSA-N. The full InChI is InChI=1S/C30H32N6O3S/c1-19-15-23(20(2)35(19)17-21-10-13-31-14-11-21)29-28(24-7-5-6-12-32-24)34-30(40)36(29)22-8-9-26(39-4)25(16-22)33-27(37)18-38-3/h5-16,28-29H,17-18H2,1-4H3,(H,33,37)(H,34,40)/t28-,29-/m1/s1.

What are the key properties of N-[5-[(4S,5R)-5-[2,5-dimethyl-1-(pyridin-4-ylmethyl)pyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]-2-methoxyacetamide?

N-[5-[(4S,5R)-5-[2,5-dimethyl-1-(pyridin-4-ylmethyl)pyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]-2-methoxyacetamide has a molecular weight of 556.69 g/mol, XLogP of 4.71, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[(4S,5R)-5-[2,5-dimethyl-1-(pyridin-4-ylmethyl)pyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]-2-methoxyacetamide is sourced from PubChem (CID 100585500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).