4-[5-[(4R,5R)-3-[4-methoxy-3-[(2-methoxyacetyl)amino]phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]-3-methylbenzoic acid

C30H28N4O6S — CID 100589776

About 4-[5-[(4R,5R)-3-[4-methoxy-3-[(2-methoxyacetyl)amino]phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]-3-methylbenzoic acid

4-[5-[(4R,5R)-3-[4-methoxy-3-[(2-methoxyacetyl)amino]phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]-3-methylbenzoic acid (PubChem CID 100589776) has the molecular formula C30H28N4O6S and a molecular weight of 572.64 g/mol. Its IUPAC name is 4-[5-[(4R,5R)-3-[4-methoxy-3-[(2-methoxyacetyl)amino]phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]-3-methylbenzoic acid.

Molecular Properties

• Compound Name: 4-[5-[(4R,5R)-3-[4-methoxy-3-[(2-methoxyacetyl)amino]phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]-3-methylbenzoic acid
• PubChem CID: 100589776
• Molecular Formula: C30H28N4O6S
• Molecular Weight: 572.64 g/mol
• Exact Mass: 572.17
• IUPAC Name: 4-[5-[(4R,5R)-3-[4-methoxy-3-[(2-methoxyacetyl)amino]phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]-3-methylbenzoic acid
• SMILES: COCC(=O)Nc1cc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2ccc(-c3ccc(C(=O)O)cc3C)o2)ccc1OC
• InChI: InChI=1S/C30H28N4O6S/c1-17-14-18(29(36)37)7-9-20(17)23-11-12-25(40-23)28-27(21-6-4-5-13-31-21)33-30(41)34(28)19-8-10-24(39-3)22(15-19)32-26(35)16-38-2/h4-15,27-28H,16H2,1-3H3,(H,32,35)(H,33,41)(H,36,37)/t27-,28-/m0/s1
• InChIKey: OKLMSSRMLJSOIX-NSOVKSMOSA-N
• XLogP: 5.12
• TPSA: 126.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.64
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	3
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 4-[5-[(4R,5R)-3-[4-methoxy-3-[(2-methoxyacetyl)amino]phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]-3-methylbenzoic acid?

The IUPAC name of 4-[5-[(4R,5R)-3-[4-methoxy-3-[(2-methoxyacetyl)amino]phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]-3-methylbenzoic acid (CID 100589776) is 4-[5-[(4R,5R)-3-[4-methoxy-3-[(2-methoxyacetyl)amino]phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]-3-methylbenzoic acid.

What is the SMILES notation for 4-[5-[(4R,5R)-3-[4-methoxy-3-[(2-methoxyacetyl)amino]phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]-3-methylbenzoic acid?

The canonical SMILES for 4-[5-[(4R,5R)-3-[4-methoxy-3-[(2-methoxyacetyl)amino]phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]-3-methylbenzoic acid is COCC(=O)Nc1cc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2ccc(-c3ccc(C(=O)O)cc3C)o2)ccc1OC.

What is the InChIKey of 4-[5-[(4R,5R)-3-[4-methoxy-3-[(2-methoxyacetyl)amino]phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]-3-methylbenzoic acid?

The InChIKey is OKLMSSRMLJSOIX-NSOVKSMOSA-N. The full InChI is InChI=1S/C30H28N4O6S/c1-17-14-18(29(36)37)7-9-20(17)23-11-12-25(40-23)28-27(21-6-4-5-13-31-21)33-30(41)34(28)19-8-10-24(39-3)22(15-19)32-26(35)16-38-2/h4-15,27-28H,16H2,1-3H3,(H,32,35)(H,33,41)(H,36,37)/t27-,28-/m0/s1.

What are the key properties of 4-[5-[(4R,5R)-3-[4-methoxy-3-[(2-methoxyacetyl)amino]phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]-3-methylbenzoic acid?

4-[5-[(4R,5R)-3-[4-methoxy-3-[(2-methoxyacetyl)amino]phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]-3-methylbenzoic acid has a molecular weight of 572.64 g/mol, XLogP of 5.12, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[(4R,5R)-3-[4-methoxy-3-[(2-methoxyacetyl)amino]phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]-3-methylbenzoic acid is sourced from PubChem (CID 100589776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).