methyl 3-[3-[[2-[[1-(4-cyclohexylbutylamino)-3-hydroxy-1-oxopropan-2-yl]carbamoyl]phenyl]methyl]phenyl]propanoate

C31H42N2O5 — CID 139618321

About methyl 3-[3-[[2-[[1-(4-cyclohexylbutylamino)-3-hydroxy-1-oxopropan-2-yl]carbamoyl]phenyl]methyl]phenyl]propanoate

methyl 3-[3-[[2-[[1-(4-cyclohexylbutylamino)-3-hydroxy-1-oxopropan-2-yl]carbamoyl]phenyl]methyl]phenyl]propanoate (PubChem CID 139618321) has the molecular formula C31H42N2O5 and a molecular weight of 522.69 g/mol. Its IUPAC name is methyl 3-[3-[[2-[[1-(4-cyclohexylbutylamino)-3-hydroxy-1-oxopropan-2-yl]carbamoyl]phenyl]methyl]phenyl]propanoate.

Molecular Properties

• Compound Name: methyl 3-[3-[[2-[[1-(4-cyclohexylbutylamino)-3-hydroxy-1-oxopropan-2-yl]carbamoyl]phenyl]methyl]phenyl]propanoate
• PubChem CID: 139618321
• Molecular Formula: C31H42N2O5
• Molecular Weight: 522.69 g/mol
• Exact Mass: 522.31
• IUPAC Name: methyl 3-[3-[[2-[[1-(4-cyclohexylbutylamino)-3-hydroxy-1-oxopropan-2-yl]carbamoyl]phenyl]methyl]phenyl]propanoate
• SMILES: COC(=O)CCc1cccc(Cc2ccccc2C(=O)NC(CO)C(=O)NCCCCC2CCCCC2)c1
• InChI: InChI=1S/C31H42N2O5/c1-38-29(35)18-17-24-13-9-14-25(20-24)21-26-15-5-6-16-27(26)30(36)33-28(22-34)31(37)32-19-8-7-12-23-10-3-2-4-11-23/h5-6,9,13-16,20,23,28,34H,2-4,7-8,10-12,17-19,21-22H2,1H3,(H,32,37)(H,33,36)
• InChIKey: BLQFITZABJUIPN-UHFFFAOYSA-N
• XLogP: 4.34
• TPSA: 104.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.69
LogP ≤ 5	4.34
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-[[2-[[1-(4-cyclohexylbutylamino)-3-hydroxy-1-oxopropan-2-yl]carbamoyl]phenyl]methyl]phenyl]propanoate?

The IUPAC name of methyl 3-[3-[[2-[[1-(4-cyclohexylbutylamino)-3-hydroxy-1-oxopropan-2-yl]carbamoyl]phenyl]methyl]phenyl]propanoate (CID 139618321) is methyl 3-[3-[[2-[[1-(4-cyclohexylbutylamino)-3-hydroxy-1-oxopropan-2-yl]carbamoyl]phenyl]methyl]phenyl]propanoate.

What is the SMILES notation for methyl 3-[3-[[2-[[1-(4-cyclohexylbutylamino)-3-hydroxy-1-oxopropan-2-yl]carbamoyl]phenyl]methyl]phenyl]propanoate?

The canonical SMILES for methyl 3-[3-[[2-[[1-(4-cyclohexylbutylamino)-3-hydroxy-1-oxopropan-2-yl]carbamoyl]phenyl]methyl]phenyl]propanoate is COC(=O)CCc1cccc(Cc2ccccc2C(=O)NC(CO)C(=O)NCCCCC2CCCCC2)c1.

What is the InChIKey of methyl 3-[3-[[2-[[1-(4-cyclohexylbutylamino)-3-hydroxy-1-oxopropan-2-yl]carbamoyl]phenyl]methyl]phenyl]propanoate?

The InChIKey is BLQFITZABJUIPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42N2O5/c1-38-29(35)18-17-24-13-9-14-25(20-24)21-26-15-5-6-16-27(26)30(36)33-28(22-34)31(37)32-19-8-7-12-23-10-3-2-4-11-23/h5-6,9,13-16,20,23,28,34H,2-4,7-8,10-12,17-19,21-22H2,1H3,(H,32,37)(H,33,36).

What are the key properties of methyl 3-[3-[[2-[[1-(4-cyclohexylbutylamino)-3-hydroxy-1-oxopropan-2-yl]carbamoyl]phenyl]methyl]phenyl]propanoate?

methyl 3-[3-[[2-[[1-(4-cyclohexylbutylamino)-3-hydroxy-1-oxopropan-2-yl]carbamoyl]phenyl]methyl]phenyl]propanoate has a molecular weight of 522.69 g/mol, XLogP of 4.34, 14 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[3-[[2-[[1-(4-cyclohexylbutylamino)-3-hydroxy-1-oxopropan-2-yl]carbamoyl]phenyl]methyl]phenyl]propanoate is sourced from PubChem (CID 139618321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).