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

C30H43N3O6 — CID 87544837

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

[(2R)-3-cyclohexyl-2-[[2-[3-[3-methoxypropoxy(phenyl)methyl]piperidin-1-yl]-3,4-dioxocyclobuten-1-yl]amino]propyl]carbamic acid (PubChem CID 87544837) has the molecular formula C30H43N3O6 and a molecular weight of 541.69 g/mol. Its IUPAC name is [(2R)-3-cyclohexyl-2-[[2-[3-[3-methoxypropoxy(phenyl)methyl]piperidin-1-yl]-3,4-dioxocyclobuten-1-yl]amino]propyl]carbamic acid.

Molecular Properties

• Compound Name: [(2R)-3-cyclohexyl-2-[[2-[3-[3-methoxypropoxy(phenyl)methyl]piperidin-1-yl]-3,4-dioxocyclobuten-1-yl]amino]propyl]carbamic acid
• PubChem CID: 87544837
• Molecular Formula: C30H43N3O6
• Molecular Weight: 541.69 g/mol
• Exact Mass: 541.32
• IUPAC Name: [(2R)-3-cyclohexyl-2-[[2-[3-[3-methoxypropoxy(phenyl)methyl]piperidin-1-yl]-3,4-dioxocyclobuten-1-yl]amino]propyl]carbamic acid
• SMILES: COCCCOC(c1ccccc1)C1CCCN(c2c(N[C@@H](CNC(=O)O)CC3CCCCC3)c(=O)c2=O)C1
• InChI: InChI=1S/C30H43N3O6/c1-38-16-9-17-39-29(22-12-6-3-7-13-22)23-14-8-15-33(20-23)26-25(27(34)28(26)35)32-24(19-31-30(36)37)18-21-10-4-2-5-11-21/h3,6-7,12-13,21,23-24,29,31-32H,2,4-5,8-11,14-20H2,1H3,(H,36,37)/t23?,24-,29?/m1/s1
• InChIKey: OMPCEKUFSSWGRP-DJUMBFHZSA-N
• XLogP: 4.31
• TPSA: 117.20 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.69
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	3
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'}

Frequently Asked Questions

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

The IUPAC name of [(2R)-3-cyclohexyl-2-[[2-[3-[3-methoxypropoxy(phenyl)methyl]piperidin-1-yl]-3,4-dioxocyclobuten-1-yl]amino]propyl]carbamic acid (CID 87544837) is [(2R)-3-cyclohexyl-2-[[2-[3-[3-methoxypropoxy(phenyl)methyl]piperidin-1-yl]-3,4-dioxocyclobuten-1-yl]amino]propyl]carbamic acid.

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

The canonical SMILES for [(2R)-3-cyclohexyl-2-[[2-[3-[3-methoxypropoxy(phenyl)methyl]piperidin-1-yl]-3,4-dioxocyclobuten-1-yl]amino]propyl]carbamic acid is COCCCOC(c1ccccc1)C1CCCN(c2c(N[C@@H](CNC(=O)O)CC3CCCCC3)c(=O)c2=O)C1.

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

The InChIKey is OMPCEKUFSSWGRP-DJUMBFHZSA-N. The full InChI is InChI=1S/C30H43N3O6/c1-38-16-9-17-39-29(22-12-6-3-7-13-22)23-14-8-15-33(20-23)26-25(27(34)28(26)35)32-24(19-31-30(36)37)18-21-10-4-2-5-11-21/h3,6-7,12-13,21,23-24,29,31-32H,2,4-5,8-11,14-20H2,1H3,(H,36,37)/t23?,24-,29?/m1/s1.

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

[(2R)-3-cyclohexyl-2-[[2-[3-[3-methoxypropoxy(phenyl)methyl]piperidin-1-yl]-3,4-dioxocyclobuten-1-yl]amino]propyl]carbamic acid has a molecular weight of 541.69 g/mol, XLogP of 4.31, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-3-cyclohexyl-2-[[2-[3-[3-methoxypropoxy(phenyl)methyl]piperidin-1-yl]-3,4-dioxocyclobuten-1-yl]amino]propyl]carbamic acid is sourced from PubChem (CID 87544837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).