5-[5-[(4S,5R)-3-[4-[(2-methoxyacetyl)amino]-3-methylphenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzene-1,3-dicarboxylic acid

C30H26N4O7S — CID 100583564

About 5-[5-[(4S,5R)-3-[4-[(2-methoxyacetyl)amino]-3-methylphenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzene-1,3-dicarboxylic acid

5-[5-[(4S,5R)-3-[4-[(2-methoxyacetyl)amino]-3-methylphenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzene-1,3-dicarboxylic acid (PubChem CID 100583564) has the molecular formula C30H26N4O7S and a molecular weight of 586.63 g/mol. Its IUPAC name is 5-[5-[(4S,5R)-3-[4-[(2-methoxyacetyl)amino]-3-methylphenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzene-1,3-dicarboxylic acid.

Molecular Properties

• Compound Name: 5-[5-[(4S,5R)-3-[4-[(2-methoxyacetyl)amino]-3-methylphenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzene-1,3-dicarboxylic acid
• PubChem CID: 100583564
• Molecular Formula: C30H26N4O7S
• Molecular Weight: 586.63 g/mol
• Exact Mass: 586.15
• IUPAC Name: 5-[5-[(4S,5R)-3-[4-[(2-methoxyacetyl)amino]-3-methylphenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzene-1,3-dicarboxylic acid
• SMILES: COCC(=O)Nc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2ccc(-c3cc(C(=O)O)cc(C(=O)O)c3)o2)cc1C
• InChI: InChI=1S/C30H26N4O7S/c1-16-11-20(6-7-21(16)32-25(35)15-40-2)34-27(26(33-30(34)42)22-5-3-4-10-31-22)24-9-8-23(41-24)17-12-18(28(36)37)14-19(13-17)29(38)39/h3-14,26-27H,15H2,1-2H3,(H,32,35)(H,33,42)(H,36,37)(H,38,39)/t26-,27+/m0/s1
• InChIKey: RYCIZXFGLCKOAA-RRPNLBNLSA-N
• XLogP: 4.81
• TPSA: 154.23 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	586.63
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	4
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 5-[5-[(4S,5R)-3-[4-[(2-methoxyacetyl)amino]-3-methylphenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzene-1,3-dicarboxylic acid?

The IUPAC name of 5-[5-[(4S,5R)-3-[4-[(2-methoxyacetyl)amino]-3-methylphenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzene-1,3-dicarboxylic acid (CID 100583564) is 5-[5-[(4S,5R)-3-[4-[(2-methoxyacetyl)amino]-3-methylphenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzene-1,3-dicarboxylic acid.

What is the SMILES notation for 5-[5-[(4S,5R)-3-[4-[(2-methoxyacetyl)amino]-3-methylphenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzene-1,3-dicarboxylic acid?

The canonical SMILES for 5-[5-[(4S,5R)-3-[4-[(2-methoxyacetyl)amino]-3-methylphenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzene-1,3-dicarboxylic acid is COCC(=O)Nc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2ccc(-c3cc(C(=O)O)cc(C(=O)O)c3)o2)cc1C.

What is the InChIKey of 5-[5-[(4S,5R)-3-[4-[(2-methoxyacetyl)amino]-3-methylphenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzene-1,3-dicarboxylic acid?

The InChIKey is RYCIZXFGLCKOAA-RRPNLBNLSA-N. The full InChI is InChI=1S/C30H26N4O7S/c1-16-11-20(6-7-21(16)32-25(35)15-40-2)34-27(26(33-30(34)42)22-5-3-4-10-31-22)24-9-8-23(41-24)17-12-18(28(36)37)14-19(13-17)29(38)39/h3-14,26-27H,15H2,1-2H3,(H,32,35)(H,33,42)(H,36,37)(H,38,39)/t26-,27+/m0/s1.

What are the key properties of 5-[5-[(4S,5R)-3-[4-[(2-methoxyacetyl)amino]-3-methylphenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzene-1,3-dicarboxylic acid?

5-[5-[(4S,5R)-3-[4-[(2-methoxyacetyl)amino]-3-methylphenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzene-1,3-dicarboxylic acid has a molecular weight of 586.63 g/mol, XLogP of 4.81, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[5-[(4S,5R)-3-[4-[(2-methoxyacetyl)amino]-3-methylphenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 100583564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).