benzyl (2S)-2-[(2-chloro-6-methyl-4-phenylbenzoyl)amino]-3-[[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]propanoate

C32H36ClN3O6 — CID 156753661

About benzyl (2S)-2-[(2-chloro-6-methyl-4-phenylbenzoyl)amino]-3-[[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]propanoate

benzyl (2S)-2-[(2-chloro-6-methyl-4-phenylbenzoyl)amino]-3-[[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]propanoate (PubChem CID 156753661) has the molecular formula C32H36ClN3O6 and a molecular weight of 594.11 g/mol. Its IUPAC name is benzyl (2S)-2-[(2-chloro-6-methyl-4-phenylbenzoyl)amino]-3-[[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]propanoate.

Molecular Properties

• Compound Name: benzyl (2S)-2-[(2-chloro-6-methyl-4-phenylbenzoyl)amino]-3-[[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]propanoate
• PubChem CID: 156753661
• Molecular Formula: C32H36ClN3O6
• Molecular Weight: 594.11 g/mol
• Exact Mass: 593.23
• IUPAC Name: benzyl (2S)-2-[(2-chloro-6-methyl-4-phenylbenzoyl)amino]-3-[[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]propanoate
• SMILES: Cc1cc(-c2ccccc2)cc(Cl)c1C(=O)N[C@@H](CNC(=O)CN(C)C(=O)OC(C)(C)C)C(=O)OCc1ccccc1
• InChI: InChI=1S/C32H36ClN3O6/c1-21-16-24(23-14-10-7-11-15-23)17-25(33)28(21)29(38)35-26(30(39)41-20-22-12-8-6-9-13-22)18-34-27(37)19-36(5)31(40)42-32(2,3)4/h6-17,26H,18-20H2,1-5H3,(H,34,37)(H,35,38)/t26-/m0/s1
• InChIKey: VVGLFVIPYVOZLX-SANMLTNESA-N
• XLogP: 5.14
• TPSA: 114.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.11
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-[(2-chloro-6-methyl-4-phenylbenzoyl)amino]-3-[[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]propanoate?

The IUPAC name of benzyl (2S)-2-[(2-chloro-6-methyl-4-phenylbenzoyl)amino]-3-[[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]propanoate (CID 156753661) is benzyl (2S)-2-[(2-chloro-6-methyl-4-phenylbenzoyl)amino]-3-[[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]propanoate.

What is the SMILES notation for benzyl (2S)-2-[(2-chloro-6-methyl-4-phenylbenzoyl)amino]-3-[[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]propanoate?

The canonical SMILES for benzyl (2S)-2-[(2-chloro-6-methyl-4-phenylbenzoyl)amino]-3-[[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]propanoate is Cc1cc(-c2ccccc2)cc(Cl)c1C(=O)N[C@@H](CNC(=O)CN(C)C(=O)OC(C)(C)C)C(=O)OCc1ccccc1.

What is the InChIKey of benzyl (2S)-2-[(2-chloro-6-methyl-4-phenylbenzoyl)amino]-3-[[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]propanoate?

The InChIKey is VVGLFVIPYVOZLX-SANMLTNESA-N. The full InChI is InChI=1S/C32H36ClN3O6/c1-21-16-24(23-14-10-7-11-15-23)17-25(33)28(21)29(38)35-26(30(39)41-20-22-12-8-6-9-13-22)18-34-27(37)19-36(5)31(40)42-32(2,3)4/h6-17,26H,18-20H2,1-5H3,(H,34,37)(H,35,38)/t26-/m0/s1.

What are the key properties of benzyl (2S)-2-[(2-chloro-6-methyl-4-phenylbenzoyl)amino]-3-[[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]propanoate?

benzyl (2S)-2-[(2-chloro-6-methyl-4-phenylbenzoyl)amino]-3-[[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]propanoate has a molecular weight of 594.11 g/mol, XLogP of 5.14, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (2S)-2-[(2-chloro-6-methyl-4-phenylbenzoyl)amino]-3-[[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]propanoate is sourced from PubChem (CID 156753661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).