propan-2-yl (4R)-4-[[(2R)-1-[2-(benzylamino)ethylamino]-4-cyclohexyl-1-sulfanylidenebutan-2-yl]carbamoyl]-1,3-thiazolidine-3-carboxylate

C27H42N4O3S2 — CID 87781457

About propan-2-yl (4R)-4-[[(2R)-1-[2-(benzylamino)ethylamino]-4-cyclohexyl-1-sulfanylidenebutan-2-yl]carbamoyl]-1,3-thiazolidine-3-carboxylate

propan-2-yl (4R)-4-[[(2R)-1-[2-(benzylamino)ethylamino]-4-cyclohexyl-1-sulfanylidenebutan-2-yl]carbamoyl]-1,3-thiazolidine-3-carboxylate (PubChem CID 87781457) has the molecular formula C27H42N4O3S2 and a molecular weight of 534.79 g/mol. Its IUPAC name is propan-2-yl (4R)-4-[[(2R)-1-[2-(benzylamino)ethylamino]-4-cyclohexyl-1-sulfanylidenebutan-2-yl]carbamoyl]-1,3-thiazolidine-3-carboxylate.

Molecular Properties

• Compound Name: propan-2-yl (4R)-4-[[(2R)-1-[2-(benzylamino)ethylamino]-4-cyclohexyl-1-sulfanylidenebutan-2-yl]carbamoyl]-1,3-thiazolidine-3-carboxylate
• PubChem CID: 87781457
• Molecular Formula: C27H42N4O3S2
• Molecular Weight: 534.79 g/mol
• Exact Mass: 534.27
• IUPAC Name: propan-2-yl (4R)-4-[[(2R)-1-[2-(benzylamino)ethylamino]-4-cyclohexyl-1-sulfanylidenebutan-2-yl]carbamoyl]-1,3-thiazolidine-3-carboxylate
• SMILES: CC(C)OC(=O)N1CSC[C@H]1C(=O)N[C@H](CCC1CCCCC1)C(=S)NCCNCc1ccccc1
• InChI: InChI=1S/C27H42N4O3S2/c1-20(2)34-27(33)31-19-36-18-24(31)25(32)30-23(14-13-21-9-5-3-6-10-21)26(35)29-16-15-28-17-22-11-7-4-8-12-22/h4,7-8,11-12,20-21,23-24,28H,3,5-6,9-10,13-19H2,1-2H3,(H,29,35)(H,30,32)/t23-,24+/m1/s1
• InChIKey: NCJOUMWTUFNLCQ-RPWUZVMVSA-N
• XLogP: 4.46
• TPSA: 82.70 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.79
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

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 propan-2-yl (4R)-4-[[(2R)-1-[2-(benzylamino)ethylamino]-4-cyclohexyl-1-sulfanylidenebutan-2-yl]carbamoyl]-1,3-thiazolidine-3-carboxylate?

The IUPAC name of propan-2-yl (4R)-4-[[(2R)-1-[2-(benzylamino)ethylamino]-4-cyclohexyl-1-sulfanylidenebutan-2-yl]carbamoyl]-1,3-thiazolidine-3-carboxylate (CID 87781457) is propan-2-yl (4R)-4-[[(2R)-1-[2-(benzylamino)ethylamino]-4-cyclohexyl-1-sulfanylidenebutan-2-yl]carbamoyl]-1,3-thiazolidine-3-carboxylate.

What is the SMILES notation for propan-2-yl (4R)-4-[[(2R)-1-[2-(benzylamino)ethylamino]-4-cyclohexyl-1-sulfanylidenebutan-2-yl]carbamoyl]-1,3-thiazolidine-3-carboxylate?

The canonical SMILES for propan-2-yl (4R)-4-[[(2R)-1-[2-(benzylamino)ethylamino]-4-cyclohexyl-1-sulfanylidenebutan-2-yl]carbamoyl]-1,3-thiazolidine-3-carboxylate is CC(C)OC(=O)N1CSC[C@H]1C(=O)N[C@H](CCC1CCCCC1)C(=S)NCCNCc1ccccc1.

What is the InChIKey of propan-2-yl (4R)-4-[[(2R)-1-[2-(benzylamino)ethylamino]-4-cyclohexyl-1-sulfanylidenebutan-2-yl]carbamoyl]-1,3-thiazolidine-3-carboxylate?

The InChIKey is NCJOUMWTUFNLCQ-RPWUZVMVSA-N. The full InChI is InChI=1S/C27H42N4O3S2/c1-20(2)34-27(33)31-19-36-18-24(31)25(32)30-23(14-13-21-9-5-3-6-10-21)26(35)29-16-15-28-17-22-11-7-4-8-12-22/h4,7-8,11-12,20-21,23-24,28H,3,5-6,9-10,13-19H2,1-2H3,(H,29,35)(H,30,32)/t23-,24+/m1/s1.

What are the key properties of propan-2-yl (4R)-4-[[(2R)-1-[2-(benzylamino)ethylamino]-4-cyclohexyl-1-sulfanylidenebutan-2-yl]carbamoyl]-1,3-thiazolidine-3-carboxylate?

propan-2-yl (4R)-4-[[(2R)-1-[2-(benzylamino)ethylamino]-4-cyclohexyl-1-sulfanylidenebutan-2-yl]carbamoyl]-1,3-thiazolidine-3-carboxylate has a molecular weight of 534.79 g/mol, XLogP of 4.46, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (4R)-4-[[(2R)-1-[2-(benzylamino)ethylamino]-4-cyclohexyl-1-sulfanylidenebutan-2-yl]carbamoyl]-1,3-thiazolidine-3-carboxylate is sourced from PubChem (CID 87781457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).