[3-cyclohexyl-2-[[2-[3-[(S)-3-methoxypropoxy(phenyl)methyl]piperidin-1-yl]-3,4-dioxocyclobuten-1-yl]amino]propyl]-(2-trimethylsilylethyl)carbamic acid

C35H55N3O6Si — CID 87303961

About [3-cyclohexyl-2-[[2-[3-[(S)-3-methoxypropoxy(phenyl)methyl]piperidin-1-yl]-3,4-dioxocyclobuten-1-yl]amino]propyl]-(2-trimethylsilylethyl)carbamic acid

[3-cyclohexyl-2-[[2-[3-[(S)-3-methoxypropoxy(phenyl)methyl]piperidin-1-yl]-3,4-dioxocyclobuten-1-yl]amino]propyl]-(2-trimethylsilylethyl)carbamic acid (PubChem CID 87303961) has the molecular formula C35H55N3O6Si and a molecular weight of 641.93 g/mol. Its IUPAC name is [3-cyclohexyl-2-[[2-[3-[(S)-3-methoxypropoxy(phenyl)methyl]piperidin-1-yl]-3,4-dioxocyclobuten-1-yl]amino]propyl]-(2-trimethylsilylethyl)carbamic acid.

Molecular Properties

• Compound Name: [3-cyclohexyl-2-[[2-[3-[(S)-3-methoxypropoxy(phenyl)methyl]piperidin-1-yl]-3,4-dioxocyclobuten-1-yl]amino]propyl]-(2-trimethylsilylethyl)carbamic acid
• PubChem CID: 87303961
• Molecular Formula: C35H55N3O6Si
• Molecular Weight: 641.93 g/mol
• Exact Mass: 641.39
• IUPAC Name: [3-cyclohexyl-2-[[2-[3-[(S)-3-methoxypropoxy(phenyl)methyl]piperidin-1-yl]-3,4-dioxocyclobuten-1-yl]amino]propyl]-(2-trimethylsilylethyl)carbamic acid
• SMILES: COCCCO[C@H](c1ccccc1)C1CCCN(c2c(NC(CC3CCCCC3)CN(CC[Si](C)(C)C)C(=O)O)c(=O)c2=O)C1
• InChI: InChI=1S/C35H55N3O6Si/c1-43-20-12-21-44-34(27-15-9-6-10-16-27)28-17-11-18-37(24-28)31-30(32(39)33(31)40)36-29(23-26-13-7-5-8-14-26)25-38(35(41)42)19-22-45(2,3)4/h6,9-10,15-16,26,28-29,34,36H,5,7-8,11-14,17-25H2,1-4H3,(H,41,42)/t28?,29?,34-/m1/s1
• InChIKey: ZJYJEAJRMQLUAF-ONTVVTPSSA-N
• XLogP: 6.36
• TPSA: 108.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	641.93
LogP ≤ 5	6.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-cyclohexyl-2-[[2-[3-[(S)-3-methoxypropoxy(phenyl)methyl]piperidin-1-yl]-3,4-dioxocyclobuten-1-yl]amino]propyl]-(2-trimethylsilylethyl)carbamic acid?

The IUPAC name of [3-cyclohexyl-2-[[2-[3-[(S)-3-methoxypropoxy(phenyl)methyl]piperidin-1-yl]-3,4-dioxocyclobuten-1-yl]amino]propyl]-(2-trimethylsilylethyl)carbamic acid (CID 87303961) is [3-cyclohexyl-2-[[2-[3-[(S)-3-methoxypropoxy(phenyl)methyl]piperidin-1-yl]-3,4-dioxocyclobuten-1-yl]amino]propyl]-(2-trimethylsilylethyl)carbamic acid.

What is the SMILES notation for [3-cyclohexyl-2-[[2-[3-[(S)-3-methoxypropoxy(phenyl)methyl]piperidin-1-yl]-3,4-dioxocyclobuten-1-yl]amino]propyl]-(2-trimethylsilylethyl)carbamic acid?

The canonical SMILES for [3-cyclohexyl-2-[[2-[3-[(S)-3-methoxypropoxy(phenyl)methyl]piperidin-1-yl]-3,4-dioxocyclobuten-1-yl]amino]propyl]-(2-trimethylsilylethyl)carbamic acid is COCCCO[C@H](c1ccccc1)C1CCCN(c2c(NC(CC3CCCCC3)CN(CC[Si](C)(C)C)C(=O)O)c(=O)c2=O)C1.

What is the InChIKey of [3-cyclohexyl-2-[[2-[3-[(S)-3-methoxypropoxy(phenyl)methyl]piperidin-1-yl]-3,4-dioxocyclobuten-1-yl]amino]propyl]-(2-trimethylsilylethyl)carbamic acid?

The InChIKey is ZJYJEAJRMQLUAF-ONTVVTPSSA-N. The full InChI is InChI=1S/C35H55N3O6Si/c1-43-20-12-21-44-34(27-15-9-6-10-16-27)28-17-11-18-37(24-28)31-30(32(39)33(31)40)36-29(23-26-13-7-5-8-14-26)25-38(35(41)42)19-22-45(2,3)4/h6,9-10,15-16,26,28-29,34,36H,5,7-8,11-14,17-25H2,1-4H3,(H,41,42)/t28?,29?,34-/m1/s1.

What are the key properties of [3-cyclohexyl-2-[[2-[3-[(S)-3-methoxypropoxy(phenyl)methyl]piperidin-1-yl]-3,4-dioxocyclobuten-1-yl]amino]propyl]-(2-trimethylsilylethyl)carbamic acid?

[3-cyclohexyl-2-[[2-[3-[(S)-3-methoxypropoxy(phenyl)methyl]piperidin-1-yl]-3,4-dioxocyclobuten-1-yl]amino]propyl]-(2-trimethylsilylethyl)carbamic acid has a molecular weight of 641.93 g/mol, XLogP of 6.36, 17 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [3-cyclohexyl-2-[[2-[3-[(S)-3-methoxypropoxy(phenyl)methyl]piperidin-1-yl]-3,4-dioxocyclobuten-1-yl]amino]propyl]-(2-trimethylsilylethyl)carbamic acid is sourced from PubChem (CID 87303961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).