benzyl 4-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carbonyl]piperazine-1-carboxylate;N-[(2S)-1-[4-[(2R)-1-(2,4-dichlorophenyl)sulfonylpiperidine-2-carbonyl]piperazin-1-yl]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide

C54H69Cl2N7O10S2 — CID 162249981

About benzyl 4-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carbonyl]piperazine-1-carboxylate;N-[(2S)-1-[4-[(2R)-1-(2,4-dichlorophenyl)sulfonylpiperidine-2-carbonyl]piperazin-1-yl]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide

benzyl 4-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carbonyl]piperazine-1-carboxylate;N-[(2S)-1-[4-[(2R)-1-(2,4-dichlorophenyl)sulfonylpiperidine-2-carbonyl]piperazin-1-yl]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide (PubChem CID 162249981) has the molecular formula C54H69Cl2N7O10S2 and a molecular weight of 1111.22 g/mol. Its IUPAC name is benzyl 4-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carbonyl]piperazine-1-carboxylate;N-[(2S)-1-[4-[(2R)-1-(2,4-dichlorophenyl)sulfonylpiperidine-2-carbonyl]piperazin-1-yl]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide.

Molecular Properties

• Compound Name: benzyl 4-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carbonyl]piperazine-1-carboxylate;N-[(2S)-1-[4-[(2R)-1-(2,4-dichlorophenyl)sulfonylpiperidine-2-carbonyl]piperazin-1-yl]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide
• PubChem CID: 162249981
• Molecular Formula: C54H69Cl2N7O10S2
• Molecular Weight: 1111.22 g/mol
• Exact Mass: 1109.39
• IUPAC Name: benzyl 4-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carbonyl]piperazine-1-carboxylate;N-[(2S)-1-[4-[(2R)-1-(2,4-dichlorophenyl)sulfonylpiperidine-2-carbonyl]piperazin-1-yl]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide
• SMILES: CC(C)(C)OC(=O)N1CCCC[C@@H]1C(=O)N1CCN(C(=O)OCc2ccccc2)CC1.CC(C)C[C@H](NC(=O)c1cc2ccccc2s1)C(=O)N1CCN(C(=O)[C@H]2CCCCN2S(=O)(=O)c2ccc(Cl)cc2Cl)CC1
• InChI: InChI=1S/C31H36Cl2N4O5S2.C23H33N3O5/c1-20(2)17-24(34-29(38)27-18-21-7-3-4-9-26(21)43-27)30(39)35-13-15-36(16-14-35)31(40)25-8-5-6-12-37(25)44(41,42)28-11-10-22(32)19-23(28)33;1-23(2,3)31-22(29)26-12-8-7-11-19(26)20(27)24-13-15-25(16-14-24)21(28)30-17-18-9-5-4-6-10-18/h3-4,7,9-11,18-20,24-25H,5-6,8,12-17H2,1-2H3,(H,34,38);4-6,9-10,19H,7-8,11-17H2,1-3H3/t24-,25+;19-/m01/s1
• InChIKey: ZXVXDPZAHDXLLL-OZQKCASZSA-N
• XLogP: 8.52
• TPSA: 186.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1111.22
LogP ≤ 5	8.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carbonyl]piperazine-1-carboxylate;N-[(2S)-1-[4-[(2R)-1-(2,4-dichlorophenyl)sulfonylpiperidine-2-carbonyl]piperazin-1-yl]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide?

The IUPAC name of benzyl 4-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carbonyl]piperazine-1-carboxylate;N-[(2S)-1-[4-[(2R)-1-(2,4-dichlorophenyl)sulfonylpiperidine-2-carbonyl]piperazin-1-yl]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide (CID 162249981) is benzyl 4-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carbonyl]piperazine-1-carboxylate;N-[(2S)-1-[4-[(2R)-1-(2,4-dichlorophenyl)sulfonylpiperidine-2-carbonyl]piperazin-1-yl]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide.

What is the SMILES notation for benzyl 4-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carbonyl]piperazine-1-carboxylate;N-[(2S)-1-[4-[(2R)-1-(2,4-dichlorophenyl)sulfonylpiperidine-2-carbonyl]piperazin-1-yl]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide?

The canonical SMILES for benzyl 4-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carbonyl]piperazine-1-carboxylate;N-[(2S)-1-[4-[(2R)-1-(2,4-dichlorophenyl)sulfonylpiperidine-2-carbonyl]piperazin-1-yl]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide is CC(C)(C)OC(=O)N1CCCC[C@@H]1C(=O)N1CCN(C(=O)OCc2ccccc2)CC1.CC(C)C[C@H](NC(=O)c1cc2ccccc2s1)C(=O)N1CCN(C(=O)[C@H]2CCCCN2S(=O)(=O)c2ccc(Cl)cc2Cl)CC1.

What is the InChIKey of benzyl 4-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carbonyl]piperazine-1-carboxylate;N-[(2S)-1-[4-[(2R)-1-(2,4-dichlorophenyl)sulfonylpiperidine-2-carbonyl]piperazin-1-yl]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide?

The InChIKey is ZXVXDPZAHDXLLL-OZQKCASZSA-N. The full InChI is InChI=1S/C31H36Cl2N4O5S2.C23H33N3O5/c1-20(2)17-24(34-29(38)27-18-21-7-3-4-9-26(21)43-27)30(39)35-13-15-36(16-14-35)31(40)25-8-5-6-12-37(25)44(41,42)28-11-10-22(32)19-23(28)33;1-23(2,3)31-22(29)26-12-8-7-11-19(26)20(27)24-13-15-25(16-14-24)21(28)30-17-18-9-5-4-6-10-18/h3-4,7,9-11,18-20,24-25H,5-6,8,12-17H2,1-2H3,(H,34,38);4-6,9-10,19H,7-8,11-17H2,1-3H3/t24-,25+;19-/m01/s1.

What are the key properties of benzyl 4-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carbonyl]piperazine-1-carboxylate;N-[(2S)-1-[4-[(2R)-1-(2,4-dichlorophenyl)sulfonylpiperidine-2-carbonyl]piperazin-1-yl]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide?

benzyl 4-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carbonyl]piperazine-1-carboxylate;N-[(2S)-1-[4-[(2R)-1-(2,4-dichlorophenyl)sulfonylpiperidine-2-carbonyl]piperazin-1-yl]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide has a molecular weight of 1111.22 g/mol, XLogP of 8.52, 11 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 4-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carbonyl]piperazine-1-carboxylate;N-[(2S)-1-[4-[(2R)-1-(2,4-dichlorophenyl)sulfonylpiperidine-2-carbonyl]piperazin-1-yl]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 162249981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).