2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-[[(2R)-1-(4-chlorophenyl)-3-[[(2S)-2-[(1S)-2,3-dihydro-1H-inden-1-yl]-4-oxobutanoyl]-methylamino]propan-2-yl]-methylamino]-3-oxopropoxy]-dimethylsilyl]-2-methylpropanoic acid

C36H51ClN4O7Si — CID 156902899

About 2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-[[(2R)-1-(4-chlorophenyl)-3-[[(2S)-2-[(1S)-2,3-dihydro-1H-inden-1-yl]-4-oxobutanoyl]-methylamino]propan-2-yl]-methylamino]-3-oxopropoxy]-dimethylsilyl]-2-methylpropanoic acid

2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-[[(2R)-1-(4-chlorophenyl)-3-[[(2S)-2-[(1S)-2,3-dihydro-1H-inden-1-yl]-4-oxobutanoyl]-methylamino]propan-2-yl]-methylamino]-3-oxopropoxy]-dimethylsilyl]-2-methylpropanoic acid (PubChem CID 156902899) has the molecular formula C36H51ClN4O7Si and a molecular weight of 715.36 g/mol. Its IUPAC name is 2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-[[(2R)-1-(4-chlorophenyl)-3-[[(2S)-2-[(1S)-2,3-dihydro-1H-inden-1-yl]-4-oxobutanoyl]-methylamino]propan-2-yl]-methylamino]-3-oxopropoxy]-dimethylsilyl]-2-methylpropanoic acid.

Molecular Properties

• Compound Name: 2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-[[(2R)-1-(4-chlorophenyl)-3-[[(2S)-2-[(1S)-2,3-dihydro-1H-inden-1-yl]-4-oxobutanoyl]-methylamino]propan-2-yl]-methylamino]-3-oxopropoxy]-dimethylsilyl]-2-methylpropanoic acid
• PubChem CID: 156902899
• Molecular Formula: C36H51ClN4O7Si
• Molecular Weight: 715.36 g/mol
• Exact Mass: 714.32
• IUPAC Name: 2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-[[(2R)-1-(4-chlorophenyl)-3-[[(2S)-2-[(1S)-2,3-dihydro-1H-inden-1-yl]-4-oxobutanoyl]-methylamino]propan-2-yl]-methylamino]-3-oxopropoxy]-dimethylsilyl]-2-methylpropanoic acid
• SMILES: C[C@H](N)C(=O)N[C@@H](CO[Si](C)(C)C(C)(C)C(=O)O)C(=O)N(C)[C@H](Cc1ccc(Cl)cc1)CN(C)C(=O)[C@@H](CC=O)[C@@H]1CCc2ccccc21
• InChI: InChI=1S/C36H51ClN4O7Si/c1-23(38)32(43)39-31(22-48-49(6,7)36(2,3)35(46)47)34(45)41(5)27(20-24-12-15-26(37)16-13-24)21-40(4)33(44)30(18-19-42)29-17-14-25-10-8-9-11-28(25)29/h8-13,15-16,19,23,27,29-31H,14,17-18,20-22,38H2,1-7H3,(H,39,43)(H,46,47)/t23-,27+,29+,30-,31-/m0/s1
• InChIKey: MRXGZFVWLBAHCC-ZOBYYELGSA-N
• XLogP: 4.02
• TPSA: 159.34 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	715.36
LogP ≤ 5	4.02
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-[[(2R)-1-(4-chlorophenyl)-3-[[(2S)-2-[(1S)-2,3-dihydro-1H-inden-1-yl]-4-oxobutanoyl]-methylamino]propan-2-yl]-methylamino]-3-oxopropoxy]-dimethylsilyl]-2-methylpropanoic acid?

The IUPAC name of 2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-[[(2R)-1-(4-chlorophenyl)-3-[[(2S)-2-[(1S)-2,3-dihydro-1H-inden-1-yl]-4-oxobutanoyl]-methylamino]propan-2-yl]-methylamino]-3-oxopropoxy]-dimethylsilyl]-2-methylpropanoic acid (CID 156902899) is 2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-[[(2R)-1-(4-chlorophenyl)-3-[[(2S)-2-[(1S)-2,3-dihydro-1H-inden-1-yl]-4-oxobutanoyl]-methylamino]propan-2-yl]-methylamino]-3-oxopropoxy]-dimethylsilyl]-2-methylpropanoic acid.

What is the SMILES notation for 2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-[[(2R)-1-(4-chlorophenyl)-3-[[(2S)-2-[(1S)-2,3-dihydro-1H-inden-1-yl]-4-oxobutanoyl]-methylamino]propan-2-yl]-methylamino]-3-oxopropoxy]-dimethylsilyl]-2-methylpropanoic acid?

The canonical SMILES for 2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-[[(2R)-1-(4-chlorophenyl)-3-[[(2S)-2-[(1S)-2,3-dihydro-1H-inden-1-yl]-4-oxobutanoyl]-methylamino]propan-2-yl]-methylamino]-3-oxopropoxy]-dimethylsilyl]-2-methylpropanoic acid is C[C@H](N)C(=O)N[C@@H](CO[Si](C)(C)C(C)(C)C(=O)O)C(=O)N(C)[C@H](Cc1ccc(Cl)cc1)CN(C)C(=O)[C@@H](CC=O)[C@@H]1CCc2ccccc21.

What is the InChIKey of 2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-[[(2R)-1-(4-chlorophenyl)-3-[[(2S)-2-[(1S)-2,3-dihydro-1H-inden-1-yl]-4-oxobutanoyl]-methylamino]propan-2-yl]-methylamino]-3-oxopropoxy]-dimethylsilyl]-2-methylpropanoic acid?

The InChIKey is MRXGZFVWLBAHCC-ZOBYYELGSA-N. The full InChI is InChI=1S/C36H51ClN4O7Si/c1-23(38)32(43)39-31(22-48-49(6,7)36(2,3)35(46)47)34(45)41(5)27(20-24-12-15-26(37)16-13-24)21-40(4)33(44)30(18-19-42)29-17-14-25-10-8-9-11-28(25)29/h8-13,15-16,19,23,27,29-31H,14,17-18,20-22,38H2,1-7H3,(H,39,43)(H,46,47)/t23-,27+,29+,30-,31-/m0/s1.

What are the key properties of 2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-[[(2R)-1-(4-chlorophenyl)-3-[[(2S)-2-[(1S)-2,3-dihydro-1H-inden-1-yl]-4-oxobutanoyl]-methylamino]propan-2-yl]-methylamino]-3-oxopropoxy]-dimethylsilyl]-2-methylpropanoic acid?

2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-[[(2R)-1-(4-chlorophenyl)-3-[[(2S)-2-[(1S)-2,3-dihydro-1H-inden-1-yl]-4-oxobutanoyl]-methylamino]propan-2-yl]-methylamino]-3-oxopropoxy]-dimethylsilyl]-2-methylpropanoic acid has a molecular weight of 715.36 g/mol, XLogP of 4.02, 17 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-[[(2R)-1-(4-chlorophenyl)-3-[[(2S)-2-[(1S)-2,3-dihydro-1H-inden-1-yl]-4-oxobutanoyl]-methylamino]propan-2-yl]-methylamino]-3-oxopropoxy]-dimethylsilyl]-2-methylpropanoic acid is sourced from PubChem (CID 156902899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).