4-[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]benzoic acid

C41H52N4O7Si — CID 123142503

About 4-[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]benzoic acid

4-[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]benzoic acid (PubChem CID 123142503) has the molecular formula C41H52N4O7Si and a molecular weight of 740.97 g/mol. Its IUPAC name is 4-[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]benzoic acid.

Molecular Properties

• Compound Name: 4-[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]benzoic acid
• PubChem CID: 123142503
• Molecular Formula: C41H52N4O7Si
• Molecular Weight: 740.97 g/mol
• Exact Mass: 740.36
• IUPAC Name: 4-[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]benzoic acid
• SMILES: C[C@@H](C(=O)NC(Cc1ccc(-c2ccc(C(=O)O)cc2)cc1)C(=O)N1C[Si](C)(C)C[C@H]1C(=O)NC1CCCc2ccccc21)N(C)C(=O)OC(C)(C)C
• InChI: InChI=1S/C41H52N4O7Si/c1-26(44(5)40(51)52-41(2,3)4)36(46)43-34(23-27-15-17-28(18-16-27)29-19-21-31(22-20-29)39(49)50)38(48)45-25-53(6,7)24-35(45)37(47)42-33-14-10-12-30-11-8-9-13-32(30)33/h8-9,11,13,15-22,26,33-35H,10,12,14,23-25H2,1-7H3,(H,42,47)(H,43,46)(H,49,50)/t26-,33?,34?,35-/m0/s1
• InChIKey: VLSYHFNRKVEBPP-QMRJNTDTSA-N
• XLogP: 5.99
• TPSA: 145.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	740.97
LogP ≤ 5	5.99
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[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]benzoic acid?

The IUPAC name of 4-[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]benzoic acid (CID 123142503) is 4-[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]benzoic acid.

What is the SMILES notation for 4-[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]benzoic acid?

The canonical SMILES for 4-[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]benzoic acid is C[C@@H](C(=O)NC(Cc1ccc(-c2ccc(C(=O)O)cc2)cc1)C(=O)N1C[Si](C)(C)C[C@H]1C(=O)NC1CCCc2ccccc21)N(C)C(=O)OC(C)(C)C.

What is the InChIKey of 4-[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]benzoic acid?

The InChIKey is VLSYHFNRKVEBPP-QMRJNTDTSA-N. The full InChI is InChI=1S/C41H52N4O7Si/c1-26(44(5)40(51)52-41(2,3)4)36(46)43-34(23-27-15-17-28(18-16-27)29-19-21-31(22-20-29)39(49)50)38(48)45-25-53(6,7)24-35(45)37(47)42-33-14-10-12-30-11-8-9-13-32(30)33/h8-9,11,13,15-22,26,33-35H,10,12,14,23-25H2,1-7H3,(H,42,47)(H,43,46)(H,49,50)/t26-,33?,34?,35-/m0/s1.

What are the key properties of 4-[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]benzoic acid?

4-[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]benzoic acid has a molecular weight of 740.97 g/mol, XLogP of 5.99, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[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]benzoic acid is sourced from PubChem (CID 123142503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).