tert-butyl (3R,4R)-3-[[(2-cyclopropyl-2-phenylacetyl)amino]methyl]-4-[[(4-methoxy-3-phenylmethoxybenzoyl)-propan-2-ylamino]methyl]pyrrolidine-1-carboxylate

C40H51N3O6 — CID 68618025

About tert-butyl (3R,4R)-3-[[(2-cyclopropyl-2-phenylacetyl)amino]methyl]-4-[[(4-methoxy-3-phenylmethoxybenzoyl)-propan-2-ylamino]methyl]pyrrolidine-1-carboxylate

tert-butyl (3R,4R)-3-[[(2-cyclopropyl-2-phenylacetyl)amino]methyl]-4-[[(4-methoxy-3-phenylmethoxybenzoyl)-propan-2-ylamino]methyl]pyrrolidine-1-carboxylate (PubChem CID 68618025) has the molecular formula C40H51N3O6 and a molecular weight of 669.86 g/mol. Its IUPAC name is tert-butyl (3R,4R)-3-[[(2-cyclopropyl-2-phenylacetyl)amino]methyl]-4-[[(4-methoxy-3-phenylmethoxybenzoyl)-propan-2-ylamino]methyl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3R,4R)-3-[[(2-cyclopropyl-2-phenylacetyl)amino]methyl]-4-[[(4-methoxy-3-phenylmethoxybenzoyl)-propan-2-ylamino]methyl]pyrrolidine-1-carboxylate
• PubChem CID: 68618025
• Molecular Formula: C40H51N3O6
• Molecular Weight: 669.86 g/mol
• Exact Mass: 669.38
• IUPAC Name: tert-butyl (3R,4R)-3-[[(2-cyclopropyl-2-phenylacetyl)amino]methyl]-4-[[(4-methoxy-3-phenylmethoxybenzoyl)-propan-2-ylamino]methyl]pyrrolidine-1-carboxylate
• SMILES: COc1ccc(C(=O)N(C[C@@H]2CN(C(=O)OC(C)(C)C)C[C@H]2CNC(=O)C(c2ccccc2)C2CC2)C(C)C)cc1OCc1ccccc1
• InChI: InChI=1S/C40H51N3O6/c1-27(2)43(38(45)31-19-20-34(47-6)35(21-31)48-26-28-13-9-7-10-14-28)25-33-24-42(39(46)49-40(3,4)5)23-32(33)22-41-37(44)36(30-17-18-30)29-15-11-8-12-16-29/h7-16,19-21,27,30,32-33,36H,17-18,22-26H2,1-6H3,(H,41,44)/t32-,33+,36?/m1/s1
• InChIKey: ZLVMXTGBCJBPRU-BBZLWSGTSA-N
• XLogP: 6.92
• TPSA: 97.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	669.86
LogP ≤ 5	6.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R,4R)-3-[[(2-cyclopropyl-2-phenylacetyl)amino]methyl]-4-[[(4-methoxy-3-phenylmethoxybenzoyl)-propan-2-ylamino]methyl]pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl (3R,4R)-3-[[(2-cyclopropyl-2-phenylacetyl)amino]methyl]-4-[[(4-methoxy-3-phenylmethoxybenzoyl)-propan-2-ylamino]methyl]pyrrolidine-1-carboxylate (CID 68618025) is tert-butyl (3R,4R)-3-[[(2-cyclopropyl-2-phenylacetyl)amino]methyl]-4-[[(4-methoxy-3-phenylmethoxybenzoyl)-propan-2-ylamino]methyl]pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl (3R,4R)-3-[[(2-cyclopropyl-2-phenylacetyl)amino]methyl]-4-[[(4-methoxy-3-phenylmethoxybenzoyl)-propan-2-ylamino]methyl]pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl (3R,4R)-3-[[(2-cyclopropyl-2-phenylacetyl)amino]methyl]-4-[[(4-methoxy-3-phenylmethoxybenzoyl)-propan-2-ylamino]methyl]pyrrolidine-1-carboxylate is COc1ccc(C(=O)N(C[C@@H]2CN(C(=O)OC(C)(C)C)C[C@H]2CNC(=O)C(c2ccccc2)C2CC2)C(C)C)cc1OCc1ccccc1.

What is the InChIKey of tert-butyl (3R,4R)-3-[[(2-cyclopropyl-2-phenylacetyl)amino]methyl]-4-[[(4-methoxy-3-phenylmethoxybenzoyl)-propan-2-ylamino]methyl]pyrrolidine-1-carboxylate?

The InChIKey is ZLVMXTGBCJBPRU-BBZLWSGTSA-N. The full InChI is InChI=1S/C40H51N3O6/c1-27(2)43(38(45)31-19-20-34(47-6)35(21-31)48-26-28-13-9-7-10-14-28)25-33-24-42(39(46)49-40(3,4)5)23-32(33)22-41-37(44)36(30-17-18-30)29-15-11-8-12-16-29/h7-16,19-21,27,30,32-33,36H,17-18,22-26H2,1-6H3,(H,41,44)/t32-,33+,36?/m1/s1.

What are the key properties of tert-butyl (3R,4R)-3-[[(2-cyclopropyl-2-phenylacetyl)amino]methyl]-4-[[(4-methoxy-3-phenylmethoxybenzoyl)-propan-2-ylamino]methyl]pyrrolidine-1-carboxylate?

tert-butyl (3R,4R)-3-[[(2-cyclopropyl-2-phenylacetyl)amino]methyl]-4-[[(4-methoxy-3-phenylmethoxybenzoyl)-propan-2-ylamino]methyl]pyrrolidine-1-carboxylate has a molecular weight of 669.86 g/mol, XLogP of 6.92, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3R,4R)-3-[[(2-cyclopropyl-2-phenylacetyl)amino]methyl]-4-[[(4-methoxy-3-phenylmethoxybenzoyl)-propan-2-ylamino]methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 68618025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).