tert-butyl 4-[[3-methyl-4-[4-[(2R)-4-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]-4-oxo-2-[[4-(3H-1,2,4-triazol-5-yl)phenyl]carbamoyl]butyl]phenyl]phenyl]sulfonylamino]piperidine-1-carboxylate

C48H63N7O8S — CID 158863260

About tert-butyl 4-[[3-methyl-4-[4-[(2R)-4-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]-4-oxo-2-[[4-(3H-1,2,4-triazol-5-yl)phenyl]carbamoyl]butyl]phenyl]phenyl]sulfonylamino]piperidine-1-carboxylate

tert-butyl 4-[[3-methyl-4-[4-[(2R)-4-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]-4-oxo-2-[[4-(3H-1,2,4-triazol-5-yl)phenyl]carbamoyl]butyl]phenyl]phenyl]sulfonylamino]piperidine-1-carboxylate (PubChem CID 158863260) has the molecular formula C48H63N7O8S and a molecular weight of 898.14 g/mol. Its IUPAC name is tert-butyl 4-[[3-methyl-4-[4-[(2R)-4-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]-4-oxo-2-[[4-(3H-1,2,4-triazol-5-yl)phenyl]carbamoyl]butyl]phenyl]phenyl]sulfonylamino]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[[3-methyl-4-[4-[(2R)-4-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]-4-oxo-2-[[4-(3H-1,2,4-triazol-5-yl)phenyl]carbamoyl]butyl]phenyl]phenyl]sulfonylamino]piperidine-1-carboxylate
• PubChem CID: 158863260
• Molecular Formula: C48H63N7O8S
• Molecular Weight: 898.14 g/mol
• Exact Mass: 897.45
• IUPAC Name: tert-butyl 4-[[3-methyl-4-[4-[(2R)-4-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]-4-oxo-2-[[4-(3H-1,2,4-triazol-5-yl)phenyl]carbamoyl]butyl]phenyl]phenyl]sulfonylamino]piperidine-1-carboxylate
• SMILES: Cc1cc(S(=O)(=O)NC2CCN(C(=O)OC(C)(C)C)CC2)ccc1-c1ccc(C[C@H](CC(=O)C2CCC(CNC(=O)OC(C)(C)C)CC2)C(=O)Nc2ccc(C3=NCN=N3)cc2)cc1
• InChI: InChI=1S/C48H63N7O8S/c1-31-26-40(64(60,61)54-39-22-24-55(25-23-39)46(59)63-48(5,6)7)20-21-41(31)34-12-8-32(9-13-34)27-37(44(57)52-38-18-16-36(17-19-38)43-50-30-51-53-43)28-42(56)35-14-10-33(11-15-35)29-49-45(58)62-47(2,3)4/h8-9,12-13,16-21,26,33,35,37,39,54H,10-11,14-15,22-25,27-30H2,1-7H3,(H,49,58)(H,52,57)/t33?,35?,37-/m1/s1
• InChIKey: JAXHSJUXCLRXBV-VJYMSVBNSA-N
• XLogP: 8.60
• TPSA: 197.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	898.14
LogP ≤ 5	8.60
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[3-methyl-4-[4-[(2R)-4-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]-4-oxo-2-[[4-(3H-1,2,4-triazol-5-yl)phenyl]carbamoyl]butyl]phenyl]phenyl]sulfonylamino]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[[3-methyl-4-[4-[(2R)-4-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]-4-oxo-2-[[4-(3H-1,2,4-triazol-5-yl)phenyl]carbamoyl]butyl]phenyl]phenyl]sulfonylamino]piperidine-1-carboxylate (CID 158863260) is tert-butyl 4-[[3-methyl-4-[4-[(2R)-4-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]-4-oxo-2-[[4-(3H-1,2,4-triazol-5-yl)phenyl]carbamoyl]butyl]phenyl]phenyl]sulfonylamino]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[[3-methyl-4-[4-[(2R)-4-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]-4-oxo-2-[[4-(3H-1,2,4-triazol-5-yl)phenyl]carbamoyl]butyl]phenyl]phenyl]sulfonylamino]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[[3-methyl-4-[4-[(2R)-4-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]-4-oxo-2-[[4-(3H-1,2,4-triazol-5-yl)phenyl]carbamoyl]butyl]phenyl]phenyl]sulfonylamino]piperidine-1-carboxylate is Cc1cc(S(=O)(=O)NC2CCN(C(=O)OC(C)(C)C)CC2)ccc1-c1ccc(C[C@H](CC(=O)C2CCC(CNC(=O)OC(C)(C)C)CC2)C(=O)Nc2ccc(C3=NCN=N3)cc2)cc1.

What is the InChIKey of tert-butyl 4-[[3-methyl-4-[4-[(2R)-4-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]-4-oxo-2-[[4-(3H-1,2,4-triazol-5-yl)phenyl]carbamoyl]butyl]phenyl]phenyl]sulfonylamino]piperidine-1-carboxylate?

The InChIKey is JAXHSJUXCLRXBV-VJYMSVBNSA-N. The full InChI is InChI=1S/C48H63N7O8S/c1-31-26-40(64(60,61)54-39-22-24-55(25-23-39)46(59)63-48(5,6)7)20-21-41(31)34-12-8-32(9-13-34)27-37(44(57)52-38-18-16-36(17-19-38)43-50-30-51-53-43)28-42(56)35-14-10-33(11-15-35)29-49-45(58)62-47(2,3)4/h8-9,12-13,16-21,26,33,35,37,39,54H,10-11,14-15,22-25,27-30H2,1-7H3,(H,49,58)(H,52,57)/t33?,35?,37-/m1/s1.

What are the key properties of tert-butyl 4-[[3-methyl-4-[4-[(2R)-4-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]-4-oxo-2-[[4-(3H-1,2,4-triazol-5-yl)phenyl]carbamoyl]butyl]phenyl]phenyl]sulfonylamino]piperidine-1-carboxylate?

tert-butyl 4-[[3-methyl-4-[4-[(2R)-4-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]-4-oxo-2-[[4-(3H-1,2,4-triazol-5-yl)phenyl]carbamoyl]butyl]phenyl]phenyl]sulfonylamino]piperidine-1-carboxylate has a molecular weight of 898.14 g/mol, XLogP of 8.60, 14 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[[3-methyl-4-[4-[(2R)-4-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]-4-oxo-2-[[4-(3H-1,2,4-triazol-5-yl)phenyl]carbamoyl]butyl]phenyl]phenyl]sulfonylamino]piperidine-1-carboxylate is sourced from PubChem (CID 158863260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).