methyl 4-[2-[4-[(2S)-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]acetyl]benzoate

C44H56N4O8Si — CID 160629990

About methyl 4-[2-[4-[(2S)-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]acetyl]benzoate

methyl 4-[2-[4-[(2S)-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]acetyl]benzoate (PubChem CID 160629990) has the molecular formula C44H56N4O8Si and a molecular weight of 797.04 g/mol. Its IUPAC name is methyl 4-[2-[4-[(2S)-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]acetyl]benzoate.

Molecular Properties

• Compound Name: methyl 4-[2-[4-[(2S)-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]acetyl]benzoate
• PubChem CID: 160629990
• Molecular Formula: C44H56N4O8Si
• Molecular Weight: 797.04 g/mol
• Exact Mass: 796.39
• IUPAC Name: methyl 4-[2-[4-[(2S)-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]acetyl]benzoate
• SMILES: COC(=O)c1ccc(C(=O)Cc2ccc(C[C@H](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/C44H56N4O8Si/c1-28(47(5)43(54)56-44(2,3)4)39(50)46-36(24-29-16-18-30(19-17-29)25-38(49)32-20-22-33(23-21-32)42(53)55-6)41(52)48-27-57(7,8)26-37(48)40(51)45-35-15-11-13-31-12-9-10-14-34(31)35/h9-10,12,14,16-23,28,35-37H,11,13,15,24-27H2,1-8H3,(H,45,51)(H,46,50)/t28-,35?,36-,37-/m0/s1
• InChIKey: RHUJREAVXNZYAJ-HVSDMINGSA-N
• XLogP: 5.83
• TPSA: 151.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	797.04
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[4-[(2S)-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]acetyl]benzoate?

The IUPAC name of methyl 4-[2-[4-[(2S)-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]acetyl]benzoate (CID 160629990) is methyl 4-[2-[4-[(2S)-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]acetyl]benzoate.

What is the SMILES notation for methyl 4-[2-[4-[(2S)-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]acetyl]benzoate?

The canonical SMILES for methyl 4-[2-[4-[(2S)-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]acetyl]benzoate is COC(=O)c1ccc(C(=O)Cc2ccc(C[C@H](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-[(2S)-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]acetyl]benzoate?

The InChIKey is RHUJREAVXNZYAJ-HVSDMINGSA-N. The full InChI is InChI=1S/C44H56N4O8Si/c1-28(47(5)43(54)56-44(2,3)4)39(50)46-36(24-29-16-18-30(19-17-29)25-38(49)32-20-22-33(23-21-32)42(53)55-6)41(52)48-27-57(7,8)26-37(48)40(51)45-35-15-11-13-31-12-9-10-14-34(31)35/h9-10,12,14,16-23,28,35-37H,11,13,15,24-27H2,1-8H3,(H,45,51)(H,46,50)/t28-,35?,36-,37-/m0/s1.

What are the key properties of methyl 4-[2-[4-[(2S)-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]acetyl]benzoate?

methyl 4-[2-[4-[(2S)-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]acetyl]benzoate has a molecular weight of 797.04 g/mol, XLogP of 5.83, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[2-[4-[(2S)-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]acetyl]benzoate is sourced from PubChem (CID 160629990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).