3-[2,5-dimethyl-3-[(4S,5R)-3-[3-(4-methylanilino)-3-oxopropyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]-4-methylbenzoic acid

C32H33N5O3S — CID 100683609

About 3-[2,5-dimethyl-3-[(4S,5R)-3-[3-(4-methylanilino)-3-oxopropyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]-4-methylbenzoic acid

3-[2,5-dimethyl-3-[(4S,5R)-3-[3-(4-methylanilino)-3-oxopropyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]-4-methylbenzoic acid (PubChem CID 100683609) has the molecular formula C32H33N5O3S and a molecular weight of 567.72 g/mol. Its IUPAC name is 3-[2,5-dimethyl-3-[(4S,5R)-3-[3-(4-methylanilino)-3-oxopropyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]-4-methylbenzoic acid.

Molecular Properties

• Compound Name: 3-[2,5-dimethyl-3-[(4S,5R)-3-[3-(4-methylanilino)-3-oxopropyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]-4-methylbenzoic acid
• PubChem CID: 100683609
• Molecular Formula: C32H33N5O3S
• Molecular Weight: 567.72 g/mol
• Exact Mass: 567.23
• IUPAC Name: 3-[2,5-dimethyl-3-[(4S,5R)-3-[3-(4-methylanilino)-3-oxopropyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]-4-methylbenzoic acid
• SMILES: Cc1ccc(NC(=O)CCN2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cc(C)n(-c3cc(C(=O)O)ccc3C)c2C)cc1
• InChI: InChI=1S/C32H33N5O3S/c1-19-8-12-24(13-9-19)34-28(38)14-16-36-30(29(35-32(36)41)26-7-5-6-15-33-26)25-17-21(3)37(22(25)4)27-18-23(31(39)40)11-10-20(27)2/h5-13,15,17-18,29-30H,14,16H2,1-4H3,(H,34,38)(H,35,41)(H,39,40)/t29-,30-/m0/s1
• InChIKey: RVBXHRVZZLAEAS-KYJUHHDHSA-N
• XLogP: 5.81
• TPSA: 99.49 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.72
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2,5-dimethyl-3-[(4S,5R)-3-[3-(4-methylanilino)-3-oxopropyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]-4-methylbenzoic acid?

The IUPAC name of 3-[2,5-dimethyl-3-[(4S,5R)-3-[3-(4-methylanilino)-3-oxopropyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]-4-methylbenzoic acid (CID 100683609) is 3-[2,5-dimethyl-3-[(4S,5R)-3-[3-(4-methylanilino)-3-oxopropyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]-4-methylbenzoic acid.

What is the SMILES notation for 3-[2,5-dimethyl-3-[(4S,5R)-3-[3-(4-methylanilino)-3-oxopropyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]-4-methylbenzoic acid?

The canonical SMILES for 3-[2,5-dimethyl-3-[(4S,5R)-3-[3-(4-methylanilino)-3-oxopropyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]-4-methylbenzoic acid is Cc1ccc(NC(=O)CCN2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cc(C)n(-c3cc(C(=O)O)ccc3C)c2C)cc1.

What is the InChIKey of 3-[2,5-dimethyl-3-[(4S,5R)-3-[3-(4-methylanilino)-3-oxopropyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]-4-methylbenzoic acid?

The InChIKey is RVBXHRVZZLAEAS-KYJUHHDHSA-N. The full InChI is InChI=1S/C32H33N5O3S/c1-19-8-12-24(13-9-19)34-28(38)14-16-36-30(29(35-32(36)41)26-7-5-6-15-33-26)25-17-21(3)37(22(25)4)27-18-23(31(39)40)11-10-20(27)2/h5-13,15,17-18,29-30H,14,16H2,1-4H3,(H,34,38)(H,35,41)(H,39,40)/t29-,30-/m0/s1.

What are the key properties of 3-[2,5-dimethyl-3-[(4S,5R)-3-[3-(4-methylanilino)-3-oxopropyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]-4-methylbenzoic acid?

3-[2,5-dimethyl-3-[(4S,5R)-3-[3-(4-methylanilino)-3-oxopropyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]-4-methylbenzoic acid has a molecular weight of 567.72 g/mol, XLogP of 5.81, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2,5-dimethyl-3-[(4S,5R)-3-[3-(4-methylanilino)-3-oxopropyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]-4-methylbenzoic acid is sourced from PubChem (CID 100683609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).