methyl 4-[[ethyl-[7-[(4-fluorobenzoyl)-propan-2-ylamino]heptanoyl]amino]methyl]benzoate

C28H37FN2O4 — CID 177377848

IUPACmethyl 4-[[ethyl-[7-[(4-fluorobenzoyl)-propan-2-ylamino]heptanoyl]amino]methyl]benzoate
SMILESCCN(Cc1ccc(C(=O)OC)cc1)C(=O)CCCCCCN(C(=O)c1ccc(F)cc1)C(C)C
InChIInChI=1S/C28H37FN2O4/c1-5-30(20-22-11-13-24(14-12-22)28(34)35-4)26(32)10-8-6-7-9-19-31(21(2)3)27(33)23-15-17-25(29)18-16-23/h11-18,21H,5-10,19-20H2,1-4H3
InChIKeyHDNYFLUJCVELDT-UHFFFAOYSA-N
MW484.61 g/mol
LogP5.46
Rot. Bonds13

About methyl 4-[[ethyl-[7-[(4-fluorobenzoyl)-propan-2-ylamino]heptanoyl]amino]methyl]benzoate

methyl 4-[[ethyl-[7-[(4-fluorobenzoyl)-propan-2-ylamino]heptanoyl]amino]methyl]benzoate (PubChem CID 177377848) has the molecular formula C28H37FN2O4 and a molecular weight of 484.61 g/mol. Its IUPAC name is methyl 4-[[ethyl-[7-[(4-fluorobenzoyl)-propan-2-ylamino]heptanoyl]amino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[ethyl-[7-[(4-fluorobenzoyl)-propan-2-ylamino]heptanoyl]amino]methyl]benzoate
PubChem CID177377848
Molecular FormulaC28H37FN2O4
Molecular Weight484.61 g/mol
Exact Mass484.27
IUPAC Namemethyl 4-[[ethyl-[7-[(4-fluorobenzoyl)-propan-2-ylamino]heptanoyl]amino]methyl]benzoate
SMILESCCN(Cc1ccc(C(=O)OC)cc1)C(=O)CCCCCCN(C(=O)c1ccc(F)cc1)C(C)C
InChIInChI=1S/C28H37FN2O4/c1-5-30(20-22-11-13-24(14-12-22)28(34)35-4)26(32)10-8-6-7-9-19-31(21(2)3)27(33)23-15-17-25(29)18-16-23/h11-18,21H,5-10,19-20H2,1-4H3
InChIKeyHDNYFLUJCVELDT-UHFFFAOYSA-N
XLogP5.46
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.61
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 methyl 4-[[ethyl-[7-[(4-fluorobenzoyl)-propan-2-ylamino]heptanoyl]amino]methyl]benzoate?
The IUPAC name of methyl 4-[[ethyl-[7-[(4-fluorobenzoyl)-propan-2-ylamino]heptanoyl]amino]methyl]benzoate (CID 177377848) is methyl 4-[[ethyl-[7-[(4-fluorobenzoyl)-propan-2-ylamino]heptanoyl]amino]methyl]benzoate.
What is the SMILES notation for methyl 4-[[ethyl-[7-[(4-fluorobenzoyl)-propan-2-ylamino]heptanoyl]amino]methyl]benzoate?
The canonical SMILES for methyl 4-[[ethyl-[7-[(4-fluorobenzoyl)-propan-2-ylamino]heptanoyl]amino]methyl]benzoate is CCN(Cc1ccc(C(=O)OC)cc1)C(=O)CCCCCCN(C(=O)c1ccc(F)cc1)C(C)C.
What is the InChIKey of methyl 4-[[ethyl-[7-[(4-fluorobenzoyl)-propan-2-ylamino]heptanoyl]amino]methyl]benzoate?
The InChIKey is HDNYFLUJCVELDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37FN2O4/c1-5-30(20-22-11-13-24(14-12-22)28(34)35-4)26(32)10-8-6-7-9-19-31(21(2)3)27(33)23-15-17-25(29)18-16-23/h11-18,21H,5-10,19-20H2,1-4H3.
What are the key properties of methyl 4-[[ethyl-[7-[(4-fluorobenzoyl)-propan-2-ylamino]heptanoyl]amino]methyl]benzoate?
methyl 4-[[ethyl-[7-[(4-fluorobenzoyl)-propan-2-ylamino]heptanoyl]amino]methyl]benzoate has a molecular weight of 484.61 g/mol, XLogP of 5.46, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[ethyl-[7-[(4-fluorobenzoyl)-propan-2-ylamino]heptanoyl]amino]methyl]benzoate is sourced from PubChem (CID 177377848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).