3-[3-[[2-(2-chloroanilino)-5-[(3R)-3-phenylpyrrolidine-1-carbonyl]pyrimidin-4-yl]amino]propylcarbamothioylamino]propanoic acid

C28H32ClN7O3S — CID 168679824

About 3-[3-[[2-(2-chloroanilino)-5-[(3R)-3-phenylpyrrolidine-1-carbonyl]pyrimidin-4-yl]amino]propylcarbamothioylamino]propanoic acid

3-[3-[[2-(2-chloroanilino)-5-[(3R)-3-phenylpyrrolidine-1-carbonyl]pyrimidin-4-yl]amino]propylcarbamothioylamino]propanoic acid (PubChem CID 168679824) has the molecular formula C28H32ClN7O3S and a molecular weight of 582.13 g/mol. Its IUPAC name is 3-[3-[[2-(2-chloroanilino)-5-[(3R)-3-phenylpyrrolidine-1-carbonyl]pyrimidin-4-yl]amino]propylcarbamothioylamino]propanoic acid.

Molecular Properties

• Compound Name: 3-[3-[[2-(2-chloroanilino)-5-[(3R)-3-phenylpyrrolidine-1-carbonyl]pyrimidin-4-yl]amino]propylcarbamothioylamino]propanoic acid
• PubChem CID: 168679824
• Molecular Formula: C28H32ClN7O3S
• Molecular Weight: 582.13 g/mol
• Exact Mass: 581.20
• IUPAC Name: 3-[3-[[2-(2-chloroanilino)-5-[(3R)-3-phenylpyrrolidine-1-carbonyl]pyrimidin-4-yl]amino]propylcarbamothioylamino]propanoic acid
• SMILES: O=C(O)CCNC(=S)NCCCNc1nc(Nc2ccccc2Cl)ncc1C(=O)N1CC[C@H](c2ccccc2)C1
• InChI: InChI=1S/C28H32ClN7O3S/c29-22-9-4-5-10-23(22)34-27-33-17-21(26(39)36-16-12-20(18-36)19-7-2-1-3-8-19)25(35-27)30-13-6-14-31-28(40)32-15-11-24(37)38/h1-5,7-10,17,20H,6,11-16,18H2,(H,37,38)(H2,31,32,40)(H2,30,33,34,35)/t20-/m0/s1
• InChIKey: YVUGRSDTNXBWNT-FQEVSTJZSA-N
• XLogP: 4.24
• TPSA: 131.51 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	582.13
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[2-(2-chloroanilino)-5-[(3R)-3-phenylpyrrolidine-1-carbonyl]pyrimidin-4-yl]amino]propylcarbamothioylamino]propanoic acid?

The IUPAC name of 3-[3-[[2-(2-chloroanilino)-5-[(3R)-3-phenylpyrrolidine-1-carbonyl]pyrimidin-4-yl]amino]propylcarbamothioylamino]propanoic acid (CID 168679824) is 3-[3-[[2-(2-chloroanilino)-5-[(3R)-3-phenylpyrrolidine-1-carbonyl]pyrimidin-4-yl]amino]propylcarbamothioylamino]propanoic acid.

What is the SMILES notation for 3-[3-[[2-(2-chloroanilino)-5-[(3R)-3-phenylpyrrolidine-1-carbonyl]pyrimidin-4-yl]amino]propylcarbamothioylamino]propanoic acid?

The canonical SMILES for 3-[3-[[2-(2-chloroanilino)-5-[(3R)-3-phenylpyrrolidine-1-carbonyl]pyrimidin-4-yl]amino]propylcarbamothioylamino]propanoic acid is O=C(O)CCNC(=S)NCCCNc1nc(Nc2ccccc2Cl)ncc1C(=O)N1CC[C@H](c2ccccc2)C1.

What is the InChIKey of 3-[3-[[2-(2-chloroanilino)-5-[(3R)-3-phenylpyrrolidine-1-carbonyl]pyrimidin-4-yl]amino]propylcarbamothioylamino]propanoic acid?

The InChIKey is YVUGRSDTNXBWNT-FQEVSTJZSA-N. The full InChI is InChI=1S/C28H32ClN7O3S/c29-22-9-4-5-10-23(22)34-27-33-17-21(26(39)36-16-12-20(18-36)19-7-2-1-3-8-19)25(35-27)30-13-6-14-31-28(40)32-15-11-24(37)38/h1-5,7-10,17,20H,6,11-16,18H2,(H,37,38)(H2,31,32,40)(H2,30,33,34,35)/t20-/m0/s1.

What are the key properties of 3-[3-[[2-(2-chloroanilino)-5-[(3R)-3-phenylpyrrolidine-1-carbonyl]pyrimidin-4-yl]amino]propylcarbamothioylamino]propanoic acid?

3-[3-[[2-(2-chloroanilino)-5-[(3R)-3-phenylpyrrolidine-1-carbonyl]pyrimidin-4-yl]amino]propylcarbamothioylamino]propanoic acid has a molecular weight of 582.13 g/mol, XLogP of 4.24, 12 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[[2-(2-chloroanilino)-5-[(3R)-3-phenylpyrrolidine-1-carbonyl]pyrimidin-4-yl]amino]propylcarbamothioylamino]propanoic acid is sourced from PubChem (CID 168679824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).