(E)-but-2-enedioic acid;tert-butyl (4R)-4-[[(2R)-1-[(1-benzylpiperidin-4-yl)amino]-3-(cyclohexylmethylsulfanyl)-1-oxopropan-2-yl]carbamoyl]-1,3-thiazolidine-3-carboxylate

C35H52N4O8S2 — CID 21352138

About (E)-but-2-enedioic acid;tert-butyl (4R)-4-[[(2R)-1-[(1-benzylpiperidin-4-yl)amino]-3-(cyclohexylmethylsulfanyl)-1-oxopropan-2-yl]carbamoyl]-1,3-thiazolidine-3-carboxylate

(E)-but-2-enedioic acid;tert-butyl (4R)-4-[[(2R)-1-[(1-benzylpiperidin-4-yl)amino]-3-(cyclohexylmethylsulfanyl)-1-oxopropan-2-yl]carbamoyl]-1,3-thiazolidine-3-carboxylate (PubChem CID 21352138) has the molecular formula C35H52N4O8S2 and a molecular weight of 720.96 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;tert-butyl (4R)-4-[[(2R)-1-[(1-benzylpiperidin-4-yl)amino]-3-(cyclohexylmethylsulfanyl)-1-oxopropan-2-yl]carbamoyl]-1,3-thiazolidine-3-carboxylate.

Molecular Properties

• Compound Name: (E)-but-2-enedioic acid;tert-butyl (4R)-4-[[(2R)-1-[(1-benzylpiperidin-4-yl)amino]-3-(cyclohexylmethylsulfanyl)-1-oxopropan-2-yl]carbamoyl]-1,3-thiazolidine-3-carboxylate
• PubChem CID: 21352138
• Molecular Formula: C35H52N4O8S2
• Molecular Weight: 720.96 g/mol
• Exact Mass: 720.32
• IUPAC Name: (E)-but-2-enedioic acid;tert-butyl (4R)-4-[[(2R)-1-[(1-benzylpiperidin-4-yl)amino]-3-(cyclohexylmethylsulfanyl)-1-oxopropan-2-yl]carbamoyl]-1,3-thiazolidine-3-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CSC[C@H]1C(=O)N[C@@H](CSCC1CCCCC1)C(=O)NC1CCN(Cc2ccccc2)CC1.O=C(O)/C=C/C(=O)O
• InChI: InChI=1S/C31H48N4O4S2.C4H4O4/c1-31(2,3)39-30(38)35-22-41-21-27(35)29(37)33-26(20-40-19-24-12-8-5-9-13-24)28(36)32-25-14-16-34(17-15-25)18-23-10-6-4-7-11-23;5-3(6)1-2-4(7)8/h4,6-7,10-11,24-27H,5,8-9,12-22H2,1-3H3,(H,32,36)(H,33,37);1-2H,(H,5,6)(H,7,8)/b;2-1+/t26-,27-;/m0./s1
• InChIKey: KNPXVWSTSTZKQK-LIPVXQPPSA-N
• XLogP: 4.59
• TPSA: 165.58 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	720.96
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enedioic acid;tert-butyl (4R)-4-[[(2R)-1-[(1-benzylpiperidin-4-yl)amino]-3-(cyclohexylmethylsulfanyl)-1-oxopropan-2-yl]carbamoyl]-1,3-thiazolidine-3-carboxylate?

The IUPAC name of (E)-but-2-enedioic acid;tert-butyl (4R)-4-[[(2R)-1-[(1-benzylpiperidin-4-yl)amino]-3-(cyclohexylmethylsulfanyl)-1-oxopropan-2-yl]carbamoyl]-1,3-thiazolidine-3-carboxylate (CID 21352138) is (E)-but-2-enedioic acid;tert-butyl (4R)-4-[[(2R)-1-[(1-benzylpiperidin-4-yl)amino]-3-(cyclohexylmethylsulfanyl)-1-oxopropan-2-yl]carbamoyl]-1,3-thiazolidine-3-carboxylate.

What is the SMILES notation for (E)-but-2-enedioic acid;tert-butyl (4R)-4-[[(2R)-1-[(1-benzylpiperidin-4-yl)amino]-3-(cyclohexylmethylsulfanyl)-1-oxopropan-2-yl]carbamoyl]-1,3-thiazolidine-3-carboxylate?

The canonical SMILES for (E)-but-2-enedioic acid;tert-butyl (4R)-4-[[(2R)-1-[(1-benzylpiperidin-4-yl)amino]-3-(cyclohexylmethylsulfanyl)-1-oxopropan-2-yl]carbamoyl]-1,3-thiazolidine-3-carboxylate is CC(C)(C)OC(=O)N1CSC[C@H]1C(=O)N[C@@H](CSCC1CCCCC1)C(=O)NC1CCN(Cc2ccccc2)CC1.O=C(O)/C=C/C(=O)O.

What is the InChIKey of (E)-but-2-enedioic acid;tert-butyl (4R)-4-[[(2R)-1-[(1-benzylpiperidin-4-yl)amino]-3-(cyclohexylmethylsulfanyl)-1-oxopropan-2-yl]carbamoyl]-1,3-thiazolidine-3-carboxylate?

The InChIKey is KNPXVWSTSTZKQK-LIPVXQPPSA-N. The full InChI is InChI=1S/C31H48N4O4S2.C4H4O4/c1-31(2,3)39-30(38)35-22-41-21-27(35)29(37)33-26(20-40-19-24-12-8-5-9-13-24)28(36)32-25-14-16-34(17-15-25)18-23-10-6-4-7-11-23;5-3(6)1-2-4(7)8/h4,6-7,10-11,24-27H,5,8-9,12-22H2,1-3H3,(H,32,36)(H,33,37);1-2H,(H,5,6)(H,7,8)/b;2-1+/t26-,27-;/m0./s1.

What are the key properties of (E)-but-2-enedioic acid;tert-butyl (4R)-4-[[(2R)-1-[(1-benzylpiperidin-4-yl)amino]-3-(cyclohexylmethylsulfanyl)-1-oxopropan-2-yl]carbamoyl]-1,3-thiazolidine-3-carboxylate?

(E)-but-2-enedioic acid;tert-butyl (4R)-4-[[(2R)-1-[(1-benzylpiperidin-4-yl)amino]-3-(cyclohexylmethylsulfanyl)-1-oxopropan-2-yl]carbamoyl]-1,3-thiazolidine-3-carboxylate has a molecular weight of 720.96 g/mol, XLogP of 4.59, 12 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-but-2-enedioic acid;tert-butyl (4R)-4-[[(2R)-1-[(1-benzylpiperidin-4-yl)amino]-3-(cyclohexylmethylsulfanyl)-1-oxopropan-2-yl]carbamoyl]-1,3-thiazolidine-3-carboxylate is sourced from PubChem (CID 21352138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).