[1-[[4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]amino]-2-methyl-1-oxopropan-2-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetate

C34H38ClN3O5 — CID 67607600

About [1-[[4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]amino]-2-methyl-1-oxopropan-2-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetate

[1-[[4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]amino]-2-methyl-1-oxopropan-2-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetate (PubChem CID 67607600) has the molecular formula C34H38ClN3O5 and a molecular weight of 604.15 g/mol. Its IUPAC name is [1-[[4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]amino]-2-methyl-1-oxopropan-2-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetate.

Molecular Properties

• Compound Name: [1-[[4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]amino]-2-methyl-1-oxopropan-2-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetate
• PubChem CID: 67607600
• Molecular Formula: C34H38ClN3O5
• Molecular Weight: 604.15 g/mol
• Exact Mass: 603.25
• IUPAC Name: [1-[[4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]amino]-2-methyl-1-oxopropan-2-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetate
• SMILES: CC(NC(=O)C(C)(C)OC(=O)[C@@H](NC(=O)OC(C)(C)C)c1ccccc1)C(Cc1ccc(Cl)cc1)c1cccc(C#N)c1
• InChI: InChI=1S/C34H38ClN3O5/c1-22(28(20-23-15-17-27(35)18-16-23)26-14-10-11-24(19-26)21-36)37-31(40)34(5,6)42-30(39)29(25-12-8-7-9-13-25)38-32(41)43-33(2,3)4/h7-19,22,28-29H,20H2,1-6H3,(H,37,40)(H,38,41)/t22?,28?,29-/m0/s1
• InChIKey: LRXIHANUKLBNGW-AFNDOPKSSA-N
• XLogP: 6.63
• TPSA: 117.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.15
LogP ≤ 5	6.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [1-[[4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]amino]-2-methyl-1-oxopropan-2-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetate?

The IUPAC name of [1-[[4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]amino]-2-methyl-1-oxopropan-2-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetate (CID 67607600) is [1-[[4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]amino]-2-methyl-1-oxopropan-2-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetate.

What is the SMILES notation for [1-[[4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]amino]-2-methyl-1-oxopropan-2-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetate?

The canonical SMILES for [1-[[4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]amino]-2-methyl-1-oxopropan-2-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetate is CC(NC(=O)C(C)(C)OC(=O)[C@@H](NC(=O)OC(C)(C)C)c1ccccc1)C(Cc1ccc(Cl)cc1)c1cccc(C#N)c1.

What is the InChIKey of [1-[[4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]amino]-2-methyl-1-oxopropan-2-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetate?

The InChIKey is LRXIHANUKLBNGW-AFNDOPKSSA-N. The full InChI is InChI=1S/C34H38ClN3O5/c1-22(28(20-23-15-17-27(35)18-16-23)26-14-10-11-24(19-26)21-36)37-31(40)34(5,6)42-30(39)29(25-12-8-7-9-13-25)38-32(41)43-33(2,3)4/h7-19,22,28-29H,20H2,1-6H3,(H,37,40)(H,38,41)/t22?,28?,29-/m0/s1.

What are the key properties of [1-[[4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]amino]-2-methyl-1-oxopropan-2-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetate?

[1-[[4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]amino]-2-methyl-1-oxopropan-2-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetate has a molecular weight of 604.15 g/mol, XLogP of 6.63, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[[4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]amino]-2-methyl-1-oxopropan-2-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetate is sourced from PubChem (CID 67607600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).