methyl (2S)-3-[4-[(2,6-dichloro-4-hydroxybenzoyl)amino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;methyl (2S)-3-[4-[[2,6-dichloro-4-tri(propan-2-yl)silyloxybenzoyl]amino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

C53H68Cl4N4O12Si — CID 161090593

About methyl (2S)-3-[4-[(2,6-dichloro-4-hydroxybenzoyl)amino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;methyl (2S)-3-[4-[[2,6-dichloro-4-tri(propan-2-yl)silyloxybenzoyl]amino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

methyl (2S)-3-[4-[(2,6-dichloro-4-hydroxybenzoyl)amino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;methyl (2S)-3-[4-[[2,6-dichloro-4-tri(propan-2-yl)silyloxybenzoyl]amino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 161090593) has the molecular formula C53H68Cl4N4O12Si and a molecular weight of 1123.04 g/mol. Its IUPAC name is methyl (2S)-3-[4-[(2,6-dichloro-4-hydroxybenzoyl)amino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;methyl (2S)-3-[4-[[2,6-dichloro-4-tri(propan-2-yl)silyloxybenzoyl]amino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

• Compound Name: methyl (2S)-3-[4-[(2,6-dichloro-4-hydroxybenzoyl)amino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;methyl (2S)-3-[4-[[2,6-dichloro-4-tri(propan-2-yl)silyloxybenzoyl]amino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
• PubChem CID: 161090593
• Molecular Formula: C53H68Cl4N4O12Si
• Molecular Weight: 1123.04 g/mol
• Exact Mass: 1120.34
• IUPAC Name: methyl (2S)-3-[4-[(2,6-dichloro-4-hydroxybenzoyl)amino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;methyl (2S)-3-[4-[[2,6-dichloro-4-tri(propan-2-yl)silyloxybenzoyl]amino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
• SMILES: COC(=O)[C@H](Cc1ccc(NC(=O)c2c(Cl)cc(O)cc2Cl)cc1)NC(=O)OC(C)(C)C.COC(=O)[C@H](Cc1ccc(NC(=O)c2c(Cl)cc(O[Si](C(C)C)(C(C)C)C(C)C)cc2Cl)cc1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C31H44Cl2N2O6Si.C22H24Cl2N2O6/c1-18(2)42(19(3)4,20(5)6)41-23-16-24(32)27(25(33)17-23)28(36)34-22-13-11-21(12-14-22)15-26(29(37)39-10)35-30(38)40-31(7,8)9;1-22(2,3)32-21(30)26-17(20(29)31-4)9-12-5-7-13(8-6-12)25-19(28)18-15(23)10-14(27)11-16(18)24/h11-14,16-20,26H,15H2,1-10H3,(H,34,36)(H,35,38);5-8,10-11,17,27H,9H2,1-4H3,(H,25,28)(H,26,30)/t26-;17-/m00/s1
• InChIKey: UHCREYXKCAZISQ-OBNVMOOQSA-N
• XLogP: 12.97
• TPSA: 216.92 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 17
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1123.04
LogP ≤ 5	12.97
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-[4-[(2,6-dichloro-4-hydroxybenzoyl)amino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;methyl (2S)-3-[4-[[2,6-dichloro-4-tri(propan-2-yl)silyloxybenzoyl]amino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?

The IUPAC name of methyl (2S)-3-[4-[(2,6-dichloro-4-hydroxybenzoyl)amino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;methyl (2S)-3-[4-[[2,6-dichloro-4-tri(propan-2-yl)silyloxybenzoyl]amino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 161090593) is methyl (2S)-3-[4-[(2,6-dichloro-4-hydroxybenzoyl)amino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;methyl (2S)-3-[4-[[2,6-dichloro-4-tri(propan-2-yl)silyloxybenzoyl]amino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

What is the SMILES notation for methyl (2S)-3-[4-[(2,6-dichloro-4-hydroxybenzoyl)amino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;methyl (2S)-3-[4-[[2,6-dichloro-4-tri(propan-2-yl)silyloxybenzoyl]amino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?

The canonical SMILES for methyl (2S)-3-[4-[(2,6-dichloro-4-hydroxybenzoyl)amino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;methyl (2S)-3-[4-[[2,6-dichloro-4-tri(propan-2-yl)silyloxybenzoyl]amino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is COC(=O)[C@H](Cc1ccc(NC(=O)c2c(Cl)cc(O)cc2Cl)cc1)NC(=O)OC(C)(C)C.COC(=O)[C@H](Cc1ccc(NC(=O)c2c(Cl)cc(O[Si](C(C)C)(C(C)C)C(C)C)cc2Cl)cc1)NC(=O)OC(C)(C)C.

What is the InChIKey of methyl (2S)-3-[4-[(2,6-dichloro-4-hydroxybenzoyl)amino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;methyl (2S)-3-[4-[[2,6-dichloro-4-tri(propan-2-yl)silyloxybenzoyl]amino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?

The InChIKey is UHCREYXKCAZISQ-OBNVMOOQSA-N. The full InChI is InChI=1S/C31H44Cl2N2O6Si.C22H24Cl2N2O6/c1-18(2)42(19(3)4,20(5)6)41-23-16-24(32)27(25(33)17-23)28(36)34-22-13-11-21(12-14-22)15-26(29(37)39-10)35-30(38)40-31(7,8)9;1-22(2,3)32-21(30)26-17(20(29)31-4)9-12-5-7-13(8-6-12)25-19(28)18-15(23)10-14(27)11-16(18)24/h11-14,16-20,26H,15H2,1-10H3,(H,34,36)(H,35,38);5-8,10-11,17,27H,9H2,1-4H3,(H,25,28)(H,26,30)/t26-;17-/m00/s1.

What are the key properties of methyl (2S)-3-[4-[(2,6-dichloro-4-hydroxybenzoyl)amino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;methyl (2S)-3-[4-[[2,6-dichloro-4-tri(propan-2-yl)silyloxybenzoyl]amino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?

methyl (2S)-3-[4-[(2,6-dichloro-4-hydroxybenzoyl)amino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;methyl (2S)-3-[4-[[2,6-dichloro-4-tri(propan-2-yl)silyloxybenzoyl]amino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 1123.04 g/mol, XLogP of 12.97, 17 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-3-[4-[(2,6-dichloro-4-hydroxybenzoyl)amino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;methyl (2S)-3-[4-[[2,6-dichloro-4-tri(propan-2-yl)silyloxybenzoyl]amino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 161090593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).