tert-butyl (3R)-3-[2-[3-chloro-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]-2-oxoethyl]pyrrolidine-1-carboxylate

C48H59ClN6O7 — CID 158254417

About tert-butyl (3R)-3-[2-[3-chloro-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]-2-oxoethyl]pyrrolidine-1-carboxylate

tert-butyl (3R)-3-[2-[3-chloro-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]-2-oxoethyl]pyrrolidine-1-carboxylate (PubChem CID 158254417) has the molecular formula C48H59ClN6O7 and a molecular weight of 867.49 g/mol. Its IUPAC name is tert-butyl (3R)-3-[2-[3-chloro-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]-2-oxoethyl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3R)-3-[2-[3-chloro-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]-2-oxoethyl]pyrrolidine-1-carboxylate
• PubChem CID: 158254417
• Molecular Formula: C48H59ClN6O7
• Molecular Weight: 867.49 g/mol
• Exact Mass: 866.41
• IUPAC Name: tert-butyl (3R)-3-[2-[3-chloro-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]-2-oxoethyl]pyrrolidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)NCC1CCC(C(=O)C[C@@H](Cc2ccc(-c3ccc(C(=O)C[C@H]4CCN(C(=O)OC(C)(C)C)C4)cc3Cl)cc2)C(=O)Nc2ccc(C3=NCN=N3)cc2)CC1
• InChI: InChI=1S/C48H59ClN6O7/c1-47(2,3)61-45(59)50-27-31-9-13-34(14-10-31)42(57)26-37(44(58)53-38-18-15-35(16-19-38)43-51-29-52-54-43)23-30-7-11-33(12-8-30)39-20-17-36(25-40(39)49)41(56)24-32-21-22-55(28-32)46(60)62-48(4,5)6/h7-8,11-12,15-20,25,31-32,34,37H,9-10,13-14,21-24,26-29H2,1-6H3,(H,50,59)(H,53,58)/t31?,32-,34?,37-/m1/s1
• InChIKey: GHCINCRBVHGRLX-LSIPPACRSA-N
• XLogP: 10.09
• TPSA: 168.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	867.49
LogP ≤ 5	10.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[2-[3-chloro-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]-2-oxoethyl]pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl (3R)-3-[2-[3-chloro-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]-2-oxoethyl]pyrrolidine-1-carboxylate (CID 158254417) is tert-butyl (3R)-3-[2-[3-chloro-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]-2-oxoethyl]pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl (3R)-3-[2-[3-chloro-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]-2-oxoethyl]pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl (3R)-3-[2-[3-chloro-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]-2-oxoethyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)NCC1CCC(C(=O)C[C@@H](Cc2ccc(-c3ccc(C(=O)C[C@H]4CCN(C(=O)OC(C)(C)C)C4)cc3Cl)cc2)C(=O)Nc2ccc(C3=NCN=N3)cc2)CC1.

What is the InChIKey of tert-butyl (3R)-3-[2-[3-chloro-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]-2-oxoethyl]pyrrolidine-1-carboxylate?

The InChIKey is GHCINCRBVHGRLX-LSIPPACRSA-N. The full InChI is InChI=1S/C48H59ClN6O7/c1-47(2,3)61-45(59)50-27-31-9-13-34(14-10-31)42(57)26-37(44(58)53-38-18-15-35(16-19-38)43-51-29-52-54-43)23-30-7-11-33(12-8-30)39-20-17-36(25-40(39)49)41(56)24-32-21-22-55(28-32)46(60)62-48(4,5)6/h7-8,11-12,15-20,25,31-32,34,37H,9-10,13-14,21-24,26-29H2,1-6H3,(H,50,59)(H,53,58)/t31?,32-,34?,37-/m1/s1.

What are the key properties of tert-butyl (3R)-3-[2-[3-chloro-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]-2-oxoethyl]pyrrolidine-1-carboxylate?

tert-butyl (3R)-3-[2-[3-chloro-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]-2-oxoethyl]pyrrolidine-1-carboxylate has a molecular weight of 867.49 g/mol, XLogP of 10.09, 14 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3R)-3-[2-[3-chloro-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]-2-oxoethyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 158254417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).