benzyl (2R)-4-[[4-[4-(cyclopropylcarbamoyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-1,3-thiazolidine-3-carboxylate

C35H41N5O6S2 — CID 86621877

About benzyl (2R)-4-[[4-[4-(cyclopropylcarbamoyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-1,3-thiazolidine-3-carboxylate

benzyl (2R)-4-[[4-[4-(cyclopropylcarbamoyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-1,3-thiazolidine-3-carboxylate (PubChem CID 86621877) has the molecular formula C35H41N5O6S2 and a molecular weight of 691.88 g/mol. Its IUPAC name is benzyl (2R)-4-[[4-[4-(cyclopropylcarbamoyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-1,3-thiazolidine-3-carboxylate.

Molecular Properties

• Compound Name: benzyl (2R)-4-[[4-[4-(cyclopropylcarbamoyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-1,3-thiazolidine-3-carboxylate
• PubChem CID: 86621877
• Molecular Formula: C35H41N5O6S2
• Molecular Weight: 691.88 g/mol
• Exact Mass: 691.25
• IUPAC Name: benzyl (2R)-4-[[4-[4-(cyclopropylcarbamoyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-1,3-thiazolidine-3-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC([C@H]2SCC(C(=O)Nc3nc(-c4ccc(C(=O)NC5CC5)cc4)cs3)N2C(=O)OCc2ccccc2)CC1
• InChI: InChI=1S/C35H41N5O6S2/c1-35(2,3)46-33(43)39-17-15-25(16-18-39)31-40(34(44)45-19-22-7-5-4-6-8-22)28(21-47-31)30(42)38-32-37-27(20-48-32)23-9-11-24(12-10-23)29(41)36-26-13-14-26/h4-12,20,25-26,28,31H,13-19,21H2,1-3H3,(H,36,41)(H,37,38,42)/t28?,31-/m1/s1
• InChIKey: HEWNQQMZQGAZQQ-VPTMLEGASA-N
• XLogP: 6.37
• TPSA: 130.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	691.88
LogP ≤ 5	6.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of benzyl (2R)-4-[[4-[4-(cyclopropylcarbamoyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-1,3-thiazolidine-3-carboxylate?

The IUPAC name of benzyl (2R)-4-[[4-[4-(cyclopropylcarbamoyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-1,3-thiazolidine-3-carboxylate (CID 86621877) is benzyl (2R)-4-[[4-[4-(cyclopropylcarbamoyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-1,3-thiazolidine-3-carboxylate.

What is the SMILES notation for benzyl (2R)-4-[[4-[4-(cyclopropylcarbamoyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-1,3-thiazolidine-3-carboxylate?

The canonical SMILES for benzyl (2R)-4-[[4-[4-(cyclopropylcarbamoyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-1,3-thiazolidine-3-carboxylate is CC(C)(C)OC(=O)N1CCC([C@H]2SCC(C(=O)Nc3nc(-c4ccc(C(=O)NC5CC5)cc4)cs3)N2C(=O)OCc2ccccc2)CC1.

What is the InChIKey of benzyl (2R)-4-[[4-[4-(cyclopropylcarbamoyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-1,3-thiazolidine-3-carboxylate?

The InChIKey is HEWNQQMZQGAZQQ-VPTMLEGASA-N. The full InChI is InChI=1S/C35H41N5O6S2/c1-35(2,3)46-33(43)39-17-15-25(16-18-39)31-40(34(44)45-19-22-7-5-4-6-8-22)28(21-47-31)30(42)38-32-37-27(20-48-32)23-9-11-24(12-10-23)29(41)36-26-13-14-26/h4-12,20,25-26,28,31H,13-19,21H2,1-3H3,(H,36,41)(H,37,38,42)/t28?,31-/m1/s1.

What are the key properties of benzyl (2R)-4-[[4-[4-(cyclopropylcarbamoyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-1,3-thiazolidine-3-carboxylate?

benzyl (2R)-4-[[4-[4-(cyclopropylcarbamoyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-1,3-thiazolidine-3-carboxylate has a molecular weight of 691.88 g/mol, XLogP of 6.37, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (2R)-4-[[4-[4-(cyclopropylcarbamoyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-1,3-thiazolidine-3-carboxylate is sourced from PubChem (CID 86621877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).