methyl 3-amino-4-[4-[[ethyl-[7-[(4-fluorobenzoyl)-propan-2-ylamino]heptanoyl]amino]methyl]piperidin-1-yl]benzoate

C33H47FN4O4 — CID 177377854

IUPACmethyl 3-amino-4-[4-[[ethyl-[7-[(4-fluorobenzoyl)-propan-2-ylamino]heptanoyl]amino]methyl]piperidin-1-yl]benzoate
SMILESCCN(CC1CCN(c2ccc(C(=O)OC)cc2N)CC1)C(=O)CCCCCCN(C(=O)c1ccc(F)cc1)C(C)C
InChIInChI=1S/C33H47FN4O4/c1-5-36(23-25-17-20-37(21-18-25)30-16-13-27(22-29(30)35)33(41)42-4)31(39)10-8-6-7-9-19-38(24(2)3)32(40)26-11-14-28(34)15-12-26/h11-16,22,24-25H,5-10,17-21,23,35H2,1-4H3
InChIKeyQEAHIVKIJKPIBT-UHFFFAOYSA-N
MW582.76 g/mol
LogP5.76
Rot. Bonds14

About methyl 3-amino-4-[4-[[ethyl-[7-[(4-fluorobenzoyl)-propan-2-ylamino]heptanoyl]amino]methyl]piperidin-1-yl]benzoate

methyl 3-amino-4-[4-[[ethyl-[7-[(4-fluorobenzoyl)-propan-2-ylamino]heptanoyl]amino]methyl]piperidin-1-yl]benzoate (PubChem CID 177377854) has the molecular formula C33H47FN4O4 and a molecular weight of 582.76 g/mol. Its IUPAC name is methyl 3-amino-4-[4-[[ethyl-[7-[(4-fluorobenzoyl)-propan-2-ylamino]heptanoyl]amino]methyl]piperidin-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 3-amino-4-[4-[[ethyl-[7-[(4-fluorobenzoyl)-propan-2-ylamino]heptanoyl]amino]methyl]piperidin-1-yl]benzoate
PubChem CID177377854
Molecular FormulaC33H47FN4O4
Molecular Weight582.76 g/mol
Exact Mass582.36
IUPAC Namemethyl 3-amino-4-[4-[[ethyl-[7-[(4-fluorobenzoyl)-propan-2-ylamino]heptanoyl]amino]methyl]piperidin-1-yl]benzoate
SMILESCCN(CC1CCN(c2ccc(C(=O)OC)cc2N)CC1)C(=O)CCCCCCN(C(=O)c1ccc(F)cc1)C(C)C
InChIInChI=1S/C33H47FN4O4/c1-5-36(23-25-17-20-37(21-18-25)30-16-13-27(22-29(30)35)33(41)42-4)31(39)10-8-6-7-9-19-38(24(2)3)32(40)26-11-14-28(34)15-12-26/h11-16,22,24-25H,5-10,17-21,23,35H2,1-4H3
InChIKeyQEAHIVKIJKPIBT-UHFFFAOYSA-N
XLogP5.76
TPSA96.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.76
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-4-[4-[[ethyl-[7-[(4-fluorobenzoyl)-propan-2-ylamino]heptanoyl]amino]methyl]piperidin-1-yl]benzoate?
The IUPAC name of methyl 3-amino-4-[4-[[ethyl-[7-[(4-fluorobenzoyl)-propan-2-ylamino]heptanoyl]amino]methyl]piperidin-1-yl]benzoate (CID 177377854) is methyl 3-amino-4-[4-[[ethyl-[7-[(4-fluorobenzoyl)-propan-2-ylamino]heptanoyl]amino]methyl]piperidin-1-yl]benzoate.
What is the SMILES notation for methyl 3-amino-4-[4-[[ethyl-[7-[(4-fluorobenzoyl)-propan-2-ylamino]heptanoyl]amino]methyl]piperidin-1-yl]benzoate?
The canonical SMILES for methyl 3-amino-4-[4-[[ethyl-[7-[(4-fluorobenzoyl)-propan-2-ylamino]heptanoyl]amino]methyl]piperidin-1-yl]benzoate is CCN(CC1CCN(c2ccc(C(=O)OC)cc2N)CC1)C(=O)CCCCCCN(C(=O)c1ccc(F)cc1)C(C)C.
What is the InChIKey of methyl 3-amino-4-[4-[[ethyl-[7-[(4-fluorobenzoyl)-propan-2-ylamino]heptanoyl]amino]methyl]piperidin-1-yl]benzoate?
The InChIKey is QEAHIVKIJKPIBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H47FN4O4/c1-5-36(23-25-17-20-37(21-18-25)30-16-13-27(22-29(30)35)33(41)42-4)31(39)10-8-6-7-9-19-38(24(2)3)32(40)26-11-14-28(34)15-12-26/h11-16,22,24-25H,5-10,17-21,23,35H2,1-4H3.
What are the key properties of methyl 3-amino-4-[4-[[ethyl-[7-[(4-fluorobenzoyl)-propan-2-ylamino]heptanoyl]amino]methyl]piperidin-1-yl]benzoate?
methyl 3-amino-4-[4-[[ethyl-[7-[(4-fluorobenzoyl)-propan-2-ylamino]heptanoyl]amino]methyl]piperidin-1-yl]benzoate has a molecular weight of 582.76 g/mol, XLogP of 5.76, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-4-[4-[[ethyl-[7-[(4-fluorobenzoyl)-propan-2-ylamino]heptanoyl]amino]methyl]piperidin-1-yl]benzoate is sourced from PubChem (CID 177377854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).