(2S)-3-(5-bromo-2-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;tert-butyl N-[(2S)-3-(5-bromo-2-chlorophenyl)-1-[4-[3,5-dimethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]anilino]-1-oxopropan-2-yl]carbamate

C45H59Br2Cl2N5O8Si — CID 165108963

About (2S)-3-(5-bromo-2-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;tert-butyl N-[(2S)-3-(5-bromo-2-chlorophenyl)-1-[4-[3,5-dimethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]anilino]-1-oxopropan-2-yl]carbamate

(2S)-3-(5-bromo-2-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;tert-butyl N-[(2S)-3-(5-bromo-2-chlorophenyl)-1-[4-[3,5-dimethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]anilino]-1-oxopropan-2-yl]carbamate (PubChem CID 165108963) has the molecular formula C45H59Br2Cl2N5O8Si and a molecular weight of 1056.79 g/mol. Its IUPAC name is (2S)-3-(5-bromo-2-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;tert-butyl N-[(2S)-3-(5-bromo-2-chlorophenyl)-1-[4-[3,5-dimethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]anilino]-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: (2S)-3-(5-bromo-2-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;tert-butyl N-[(2S)-3-(5-bromo-2-chlorophenyl)-1-[4-[3,5-dimethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]anilino]-1-oxopropan-2-yl]carbamate
• PubChem CID: 165108963
• Molecular Formula: C45H59Br2Cl2N5O8Si
• Molecular Weight: 1056.79 g/mol
• Exact Mass: 1053.19
• IUPAC Name: (2S)-3-(5-bromo-2-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;tert-butyl N-[(2S)-3-(5-bromo-2-chlorophenyl)-1-[4-[3,5-dimethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]anilino]-1-oxopropan-2-yl]carbamate
• SMILES: CC(C)(C)OC(=O)N[C@@H](Cc1cc(Br)ccc1Cl)C(=O)O.Cc1nn(COCC[Si](C)(C)C)c(C)c1-c1ccc(NC(=O)[C@H](Cc2cc(Br)ccc2Cl)NC(=O)OC(C)(C)C)cc1
• InChI: InChI=1S/C31H42BrClN4O4Si.C14H17BrClNO4/c1-20-28(21(2)37(36-20)19-40-15-16-42(6,7)8)22-9-12-25(13-10-22)34-29(38)27(35-30(39)41-31(3,4)5)18-23-17-24(32)11-14-26(23)33;1-14(2,3)21-13(20)17-11(12(18)19)7-8-6-9(15)4-5-10(8)16/h9-14,17,27H,15-16,18-19H2,1-8H3,(H,34,38)(H,35,39);4-6,11H,7H2,1-3H3,(H,17,20)(H,18,19)/t27-;11-/m00/s1
• InChIKey: ZPYOHZACWNDWJF-QBSFPXCTSA-N
• XLogP: 11.59
• TPSA: 170.11 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1056.79
LogP ≤ 5	11.59
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(5-bromo-2-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;tert-butyl N-[(2S)-3-(5-bromo-2-chlorophenyl)-1-[4-[3,5-dimethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]anilino]-1-oxopropan-2-yl]carbamate?

The IUPAC name of (2S)-3-(5-bromo-2-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;tert-butyl N-[(2S)-3-(5-bromo-2-chlorophenyl)-1-[4-[3,5-dimethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]anilino]-1-oxopropan-2-yl]carbamate (CID 165108963) is (2S)-3-(5-bromo-2-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;tert-butyl N-[(2S)-3-(5-bromo-2-chlorophenyl)-1-[4-[3,5-dimethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]anilino]-1-oxopropan-2-yl]carbamate.

What is the SMILES notation for (2S)-3-(5-bromo-2-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;tert-butyl N-[(2S)-3-(5-bromo-2-chlorophenyl)-1-[4-[3,5-dimethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]anilino]-1-oxopropan-2-yl]carbamate?

The canonical SMILES for (2S)-3-(5-bromo-2-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;tert-butyl N-[(2S)-3-(5-bromo-2-chlorophenyl)-1-[4-[3,5-dimethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]anilino]-1-oxopropan-2-yl]carbamate is CC(C)(C)OC(=O)N[C@@H](Cc1cc(Br)ccc1Cl)C(=O)O.Cc1nn(COCC[Si](C)(C)C)c(C)c1-c1ccc(NC(=O)[C@H](Cc2cc(Br)ccc2Cl)NC(=O)OC(C)(C)C)cc1.

What is the InChIKey of (2S)-3-(5-bromo-2-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;tert-butyl N-[(2S)-3-(5-bromo-2-chlorophenyl)-1-[4-[3,5-dimethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]anilino]-1-oxopropan-2-yl]carbamate?

The InChIKey is ZPYOHZACWNDWJF-QBSFPXCTSA-N. The full InChI is InChI=1S/C31H42BrClN4O4Si.C14H17BrClNO4/c1-20-28(21(2)37(36-20)19-40-15-16-42(6,7)8)22-9-12-25(13-10-22)34-29(38)27(35-30(39)41-31(3,4)5)18-23-17-24(32)11-14-26(23)33;1-14(2,3)21-13(20)17-11(12(18)19)7-8-6-9(15)4-5-10(8)16/h9-14,17,27H,15-16,18-19H2,1-8H3,(H,34,38)(H,35,39);4-6,11H,7H2,1-3H3,(H,17,20)(H,18,19)/t27-;11-/m00/s1.

What are the key properties of (2S)-3-(5-bromo-2-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;tert-butyl N-[(2S)-3-(5-bromo-2-chlorophenyl)-1-[4-[3,5-dimethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]anilino]-1-oxopropan-2-yl]carbamate?

(2S)-3-(5-bromo-2-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;tert-butyl N-[(2S)-3-(5-bromo-2-chlorophenyl)-1-[4-[3,5-dimethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]anilino]-1-oxopropan-2-yl]carbamate has a molecular weight of 1056.79 g/mol, XLogP of 11.59, 15 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-(5-bromo-2-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;tert-butyl N-[(2S)-3-(5-bromo-2-chlorophenyl)-1-[4-[3,5-dimethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]anilino]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 165108963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).