3-[[4-[[(2-methoxybenzoyl)amino]methyl]-4-phenylcyclohexyl]oxycarbonylamino]propyl propanoate

C28H36N2O6 — CID 20596135

IUPAC3-[[4-[[(2-methoxybenzoyl)amino]methyl]-4-phenylcyclohexyl]oxycarbonylamino]propyl propanoate
SMILESCCC(=O)OCCCNC(=O)OC1CCC(CNC(=O)c2ccccc2OC)(c2ccccc2)CC1
InChIInChI=1S/C28H36N2O6/c1-3-25(31)35-19-9-18-29-27(33)36-22-14-16-28(17-15-22,21-10-5-4-6-11-21)20-30-26(32)23-12-7-8-13-24(23)34-2/h4-8,10-13,22H,3,9,14-20H2,1-2H3,(H,29,33)(H,30,32)
InChIKeyHWBNUHTWFWWXJP-UHFFFAOYSA-N
MW496.60 g/mol
LogP4.38
Rot. Bonds11

About 3-[[4-[[(2-methoxybenzoyl)amino]methyl]-4-phenylcyclohexyl]oxycarbonylamino]propyl propanoate

3-[[4-[[(2-methoxybenzoyl)amino]methyl]-4-phenylcyclohexyl]oxycarbonylamino]propyl propanoate (PubChem CID 20596135) has the molecular formula C28H36N2O6 and a molecular weight of 496.60 g/mol. Its IUPAC name is 3-[[4-[[(2-methoxybenzoyl)amino]methyl]-4-phenylcyclohexyl]oxycarbonylamino]propyl propanoate.

Molecular Properties

Compound Name3-[[4-[[(2-methoxybenzoyl)amino]methyl]-4-phenylcyclohexyl]oxycarbonylamino]propyl propanoate
PubChem CID20596135
Molecular FormulaC28H36N2O6
Molecular Weight496.60 g/mol
Exact Mass496.26
IUPAC Name3-[[4-[[(2-methoxybenzoyl)amino]methyl]-4-phenylcyclohexyl]oxycarbonylamino]propyl propanoate
SMILESCCC(=O)OCCCNC(=O)OC1CCC(CNC(=O)c2ccccc2OC)(c2ccccc2)CC1
InChIInChI=1S/C28H36N2O6/c1-3-25(31)35-19-9-18-29-27(33)36-22-14-16-28(17-15-22,21-10-5-4-6-11-21)20-30-26(32)23-12-7-8-13-24(23)34-2/h4-8,10-13,22H,3,9,14-20H2,1-2H3,(H,29,33)(H,30,32)
InChIKeyHWBNUHTWFWWXJP-UHFFFAOYSA-N
XLogP4.38
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.60
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[(2-methoxybenzoyl)amino]methyl]-4-phenylcyclohexyl]oxycarbonylamino]propyl propanoate?
The IUPAC name of 3-[[4-[[(2-methoxybenzoyl)amino]methyl]-4-phenylcyclohexyl]oxycarbonylamino]propyl propanoate (CID 20596135) is 3-[[4-[[(2-methoxybenzoyl)amino]methyl]-4-phenylcyclohexyl]oxycarbonylamino]propyl propanoate.
What is the SMILES notation for 3-[[4-[[(2-methoxybenzoyl)amino]methyl]-4-phenylcyclohexyl]oxycarbonylamino]propyl propanoate?
The canonical SMILES for 3-[[4-[[(2-methoxybenzoyl)amino]methyl]-4-phenylcyclohexyl]oxycarbonylamino]propyl propanoate is CCC(=O)OCCCNC(=O)OC1CCC(CNC(=O)c2ccccc2OC)(c2ccccc2)CC1.
What is the InChIKey of 3-[[4-[[(2-methoxybenzoyl)amino]methyl]-4-phenylcyclohexyl]oxycarbonylamino]propyl propanoate?
The InChIKey is HWBNUHTWFWWXJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N2O6/c1-3-25(31)35-19-9-18-29-27(33)36-22-14-16-28(17-15-22,21-10-5-4-6-11-21)20-30-26(32)23-12-7-8-13-24(23)34-2/h4-8,10-13,22H,3,9,14-20H2,1-2H3,(H,29,33)(H,30,32).
What are the key properties of 3-[[4-[[(2-methoxybenzoyl)amino]methyl]-4-phenylcyclohexyl]oxycarbonylamino]propyl propanoate?
3-[[4-[[(2-methoxybenzoyl)amino]methyl]-4-phenylcyclohexyl]oxycarbonylamino]propyl propanoate has a molecular weight of 496.60 g/mol, XLogP of 4.38, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[[(2-methoxybenzoyl)amino]methyl]-4-phenylcyclohexyl]oxycarbonylamino]propyl propanoate is sourced from PubChem (CID 20596135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).