[1-[[(2S,3S)-4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]amino]-2-methyl-1-oxopropan-2-yl] 4-chlorobenzoate

C28H26Cl2N2O3 — CID 25033506

About [1-[[(2S,3S)-4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]amino]-2-methyl-1-oxopropan-2-yl] 4-chlorobenzoate

[1-[[(2S,3S)-4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]amino]-2-methyl-1-oxopropan-2-yl] 4-chlorobenzoate (PubChem CID 25033506) has the molecular formula C28H26Cl2N2O3 and a molecular weight of 509.43 g/mol. Its IUPAC name is [1-[[(2S,3S)-4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]amino]-2-methyl-1-oxopropan-2-yl] 4-chlorobenzoate.

Molecular Properties

• Compound Name: [1-[[(2S,3S)-4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]amino]-2-methyl-1-oxopropan-2-yl] 4-chlorobenzoate
• PubChem CID: 25033506
• Molecular Formula: C28H26Cl2N2O3
• Molecular Weight: 509.43 g/mol
• Exact Mass: 508.13
• IUPAC Name: [1-[[(2S,3S)-4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]amino]-2-methyl-1-oxopropan-2-yl] 4-chlorobenzoate
• SMILES: C[C@H](NC(=O)C(C)(C)OC(=O)c1ccc(Cl)cc1)[C@@H](Cc1ccc(Cl)cc1)c1cccc(C#N)c1
• InChI: InChI=1S/C28H26Cl2N2O3/c1-18(32-27(34)28(2,3)35-26(33)21-9-13-24(30)14-10-21)25(16-19-7-11-23(29)12-8-19)22-6-4-5-20(15-22)17-31/h4-15,18,25H,16H2,1-3H3,(H,32,34)/t18-,25+/m0/s1
• InChIKey: VANGZVQFKJUORN-AVRWGWEMSA-N
• XLogP: 6.33
• TPSA: 79.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.43
LogP ≤ 5	6.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of [1-[[(2S,3S)-4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]amino]-2-methyl-1-oxopropan-2-yl] 4-chlorobenzoate (CID 25033506) is [1-[[(2S,3S)-4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]amino]-2-methyl-1-oxopropan-2-yl] 4-chlorobenzoate.

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

The canonical SMILES for [1-[[(2S,3S)-4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]amino]-2-methyl-1-oxopropan-2-yl] 4-chlorobenzoate is C[C@H](NC(=O)C(C)(C)OC(=O)c1ccc(Cl)cc1)[C@@H](Cc1ccc(Cl)cc1)c1cccc(C#N)c1.

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

The InChIKey is VANGZVQFKJUORN-AVRWGWEMSA-N. The full InChI is InChI=1S/C28H26Cl2N2O3/c1-18(32-27(34)28(2,3)35-26(33)21-9-13-24(30)14-10-21)25(16-19-7-11-23(29)12-8-19)22-6-4-5-20(15-22)17-31/h4-15,18,25H,16H2,1-3H3,(H,32,34)/t18-,25+/m0/s1.

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

[1-[[(2S,3S)-4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]amino]-2-methyl-1-oxopropan-2-yl] 4-chlorobenzoate has a molecular weight of 509.43 g/mol, XLogP of 6.33, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[[(2S,3S)-4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]amino]-2-methyl-1-oxopropan-2-yl] 4-chlorobenzoate is sourced from PubChem (CID 25033506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).