methyl 4-[2-[4-[3-[(5R)-3,3-dimethyl-5-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-1,3-azasilolidin-1-yl]-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-3-oxopropyl]phenyl]ethynyl]benzoate

C44H54N4O7Si — CID 123771515

About methyl 4-[2-[4-[3-[(5R)-3,3-dimethyl-5-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-1,3-azasilolidin-1-yl]-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-3-oxopropyl]phenyl]ethynyl]benzoate

methyl 4-[2-[4-[3-[(5R)-3,3-dimethyl-5-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-1,3-azasilolidin-1-yl]-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-3-oxopropyl]phenyl]ethynyl]benzoate (PubChem CID 123771515) has the molecular formula C44H54N4O7Si and a molecular weight of 779.02 g/mol. Its IUPAC name is methyl 4-[2-[4-[3-[(5R)-3,3-dimethyl-5-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-1,3-azasilolidin-1-yl]-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-3-oxopropyl]phenyl]ethynyl]benzoate.

Molecular Properties

• Compound Name: methyl 4-[2-[4-[3-[(5R)-3,3-dimethyl-5-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-1,3-azasilolidin-1-yl]-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-3-oxopropyl]phenyl]ethynyl]benzoate
• PubChem CID: 123771515
• Molecular Formula: C44H54N4O7Si
• Molecular Weight: 779.02 g/mol
• Exact Mass: 778.38
• IUPAC Name: methyl 4-[2-[4-[3-[(5R)-3,3-dimethyl-5-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-1,3-azasilolidin-1-yl]-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-3-oxopropyl]phenyl]ethynyl]benzoate
• SMILES: COC(=O)c1ccc(C#Cc2ccc(CC(NC(=O)[C@H](C)N(C)C(=O)OC(C)(C)C)C(=O)N3C[Si](C)(C)C[C@H]3C(=O)NC3CCCc4ccccc43)cc2)cc1
• InChI: InChI=1S/C44H54N4O7Si/c1-29(47(5)43(53)55-44(2,3)4)39(49)46-37(26-32-20-18-30(19-21-32)16-17-31-22-24-34(25-23-31)42(52)54-6)41(51)48-28-56(7,8)27-38(48)40(50)45-36-15-11-13-33-12-9-10-14-35(33)36/h9-10,12,14,18-25,29,36-38H,11,13,15,26-28H2,1-8H3,(H,45,50)(H,46,49)/t29-,36?,37?,38-/m0/s1
• InChIKey: ASTMNTHANWQEAN-RJRPYTHHSA-N
• XLogP: 5.81
• TPSA: 134.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	779.02
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[4-[3-[(5R)-3,3-dimethyl-5-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-1,3-azasilolidin-1-yl]-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-3-oxopropyl]phenyl]ethynyl]benzoate?

The IUPAC name of methyl 4-[2-[4-[3-[(5R)-3,3-dimethyl-5-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-1,3-azasilolidin-1-yl]-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-3-oxopropyl]phenyl]ethynyl]benzoate (CID 123771515) is methyl 4-[2-[4-[3-[(5R)-3,3-dimethyl-5-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-1,3-azasilolidin-1-yl]-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-3-oxopropyl]phenyl]ethynyl]benzoate.

What is the SMILES notation for methyl 4-[2-[4-[3-[(5R)-3,3-dimethyl-5-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-1,3-azasilolidin-1-yl]-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-3-oxopropyl]phenyl]ethynyl]benzoate?

The canonical SMILES for methyl 4-[2-[4-[3-[(5R)-3,3-dimethyl-5-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-1,3-azasilolidin-1-yl]-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-3-oxopropyl]phenyl]ethynyl]benzoate is COC(=O)c1ccc(C#Cc2ccc(CC(NC(=O)[C@H](C)N(C)C(=O)OC(C)(C)C)C(=O)N3C[Si](C)(C)C[C@H]3C(=O)NC3CCCc4ccccc43)cc2)cc1.

What is the InChIKey of methyl 4-[2-[4-[3-[(5R)-3,3-dimethyl-5-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-1,3-azasilolidin-1-yl]-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-3-oxopropyl]phenyl]ethynyl]benzoate?

The InChIKey is ASTMNTHANWQEAN-RJRPYTHHSA-N. The full InChI is InChI=1S/C44H54N4O7Si/c1-29(47(5)43(53)55-44(2,3)4)39(49)46-37(26-32-20-18-30(19-21-32)16-17-31-22-24-34(25-23-31)42(52)54-6)41(51)48-28-56(7,8)27-38(48)40(50)45-36-15-11-13-33-12-9-10-14-35(33)36/h9-10,12,14,18-25,29,36-38H,11,13,15,26-28H2,1-8H3,(H,45,50)(H,46,49)/t29-,36?,37?,38-/m0/s1.

What are the key properties of methyl 4-[2-[4-[3-[(5R)-3,3-dimethyl-5-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-1,3-azasilolidin-1-yl]-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-3-oxopropyl]phenyl]ethynyl]benzoate?

methyl 4-[2-[4-[3-[(5R)-3,3-dimethyl-5-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-1,3-azasilolidin-1-yl]-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-3-oxopropyl]phenyl]ethynyl]benzoate has a molecular weight of 779.02 g/mol, XLogP of 5.81, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[2-[4-[3-[(5R)-3,3-dimethyl-5-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-1,3-azasilolidin-1-yl]-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-3-oxopropyl]phenyl]ethynyl]benzoate is sourced from PubChem (CID 123771515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).