methyl 1-[2-[4-[[(2R)-2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-phenylbutanoyl]amino]imidazol-1-yl]-2-phenylacetyl]pyrrolidine-2-carboxylate

C36H46N6O7 — CID 59975894

About methyl 1-[2-[4-[[(2R)-2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-phenylbutanoyl]amino]imidazol-1-yl]-2-phenylacetyl]pyrrolidine-2-carboxylate

methyl 1-[2-[4-[[(2R)-2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-phenylbutanoyl]amino]imidazol-1-yl]-2-phenylacetyl]pyrrolidine-2-carboxylate (PubChem CID 59975894) has the molecular formula C36H46N6O7 and a molecular weight of 674.80 g/mol. Its IUPAC name is methyl 1-[2-[4-[[(2R)-2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-phenylbutanoyl]amino]imidazol-1-yl]-2-phenylacetyl]pyrrolidine-2-carboxylate.

Molecular Properties

• Compound Name: methyl 1-[2-[4-[[(2R)-2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-phenylbutanoyl]amino]imidazol-1-yl]-2-phenylacetyl]pyrrolidine-2-carboxylate
• PubChem CID: 59975894
• Molecular Formula: C36H46N6O7
• Molecular Weight: 674.80 g/mol
• Exact Mass: 674.34
• IUPAC Name: methyl 1-[2-[4-[[(2R)-2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-phenylbutanoyl]amino]imidazol-1-yl]-2-phenylacetyl]pyrrolidine-2-carboxylate
• SMILES: COC(=O)C1CCCN1C(=O)C(c1ccccc1)n1cnc(NC(=O)[C@@H](CCc2ccccc2)NC(=O)C(C)(C)NC(=O)OC(C)(C)C)c1
• InChI: InChI=1S/C36H46N6O7/c1-35(2,3)49-34(47)40-36(4,5)33(46)38-26(20-19-24-14-9-7-10-15-24)30(43)39-28-22-41(23-37-28)29(25-16-11-8-12-17-25)31(44)42-21-13-18-27(42)32(45)48-6/h7-12,14-17,22-23,26-27,29H,13,18-21H2,1-6H3,(H,38,46)(H,39,43)(H,40,47)/t26-,27?,29?/m1/s1
• InChIKey: RCHDVFLXTPLCEQ-JTENNJLISA-N
• XLogP: 4.00
• TPSA: 160.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	674.80
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-[4-[[(2R)-2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-phenylbutanoyl]amino]imidazol-1-yl]-2-phenylacetyl]pyrrolidine-2-carboxylate?

The IUPAC name of methyl 1-[2-[4-[[(2R)-2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-phenylbutanoyl]amino]imidazol-1-yl]-2-phenylacetyl]pyrrolidine-2-carboxylate (CID 59975894) is methyl 1-[2-[4-[[(2R)-2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-phenylbutanoyl]amino]imidazol-1-yl]-2-phenylacetyl]pyrrolidine-2-carboxylate.

What is the SMILES notation for methyl 1-[2-[4-[[(2R)-2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-phenylbutanoyl]amino]imidazol-1-yl]-2-phenylacetyl]pyrrolidine-2-carboxylate?

The canonical SMILES for methyl 1-[2-[4-[[(2R)-2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-phenylbutanoyl]amino]imidazol-1-yl]-2-phenylacetyl]pyrrolidine-2-carboxylate is COC(=O)C1CCCN1C(=O)C(c1ccccc1)n1cnc(NC(=O)[C@@H](CCc2ccccc2)NC(=O)C(C)(C)NC(=O)OC(C)(C)C)c1.

What is the InChIKey of methyl 1-[2-[4-[[(2R)-2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-phenylbutanoyl]amino]imidazol-1-yl]-2-phenylacetyl]pyrrolidine-2-carboxylate?

The InChIKey is RCHDVFLXTPLCEQ-JTENNJLISA-N. The full InChI is InChI=1S/C36H46N6O7/c1-35(2,3)49-34(47)40-36(4,5)33(46)38-26(20-19-24-14-9-7-10-15-24)30(43)39-28-22-41(23-37-28)29(25-16-11-8-12-17-25)31(44)42-21-13-18-27(42)32(45)48-6/h7-12,14-17,22-23,26-27,29H,13,18-21H2,1-6H3,(H,38,46)(H,39,43)(H,40,47)/t26-,27?,29?/m1/s1.

What are the key properties of methyl 1-[2-[4-[[(2R)-2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-phenylbutanoyl]amino]imidazol-1-yl]-2-phenylacetyl]pyrrolidine-2-carboxylate?

methyl 1-[2-[4-[[(2R)-2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-phenylbutanoyl]amino]imidazol-1-yl]-2-phenylacetyl]pyrrolidine-2-carboxylate has a molecular weight of 674.80 g/mol, XLogP of 4.00, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 1-[2-[4-[[(2R)-2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-phenylbutanoyl]amino]imidazol-1-yl]-2-phenylacetyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 59975894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).