ethyl 3-[4-[2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-oxo-3-[4-(2H-tetrazol-5-yl)anilino]propyl]phenyl]-2-fluorobenzoate

C33H36FN7O4 — CID 123367213

IUPACethyl 3-[4-[2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-oxo-3-[4-(2H-tetrazol-5-yl)anilino]propyl]phenyl]-2-fluorobenzoate
SMILESCCOC(=O)c1cccc(-c2ccc(CC(NC(=O)C3CCC(CN)CC3)C(=O)Nc3ccc(-c4nn[nH]n4)cc3)cc2)c1F
InChIInChI=1S/C33H36FN7O4/c1-2-45-33(44)27-5-3-4-26(29(27)34)22-10-6-20(7-11-22)18-28(37-31(42)24-12-8-21(19-35)9-13-24)32(43)36-25-16-14-23(15-17-25)30-38-40-41-39-30/h3-7,10-11,14-17,21,24,28H,2,8-9,12-13,18-19,35H2,1H3,(H,36,43)(H,37,42)(H,38,39,40,41)
InChIKeySSYKYGQOWVGWKB-UHFFFAOYSA-N
MW613.69 g/mol
LogP4.28
Rot. Bonds11

About ethyl 3-[4-[2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-oxo-3-[4-(2H-tetrazol-5-yl)anilino]propyl]phenyl]-2-fluorobenzoate

ethyl 3-[4-[2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-oxo-3-[4-(2H-tetrazol-5-yl)anilino]propyl]phenyl]-2-fluorobenzoate (PubChem CID 123367213) has the molecular formula C33H36FN7O4 and a molecular weight of 613.69 g/mol. Its IUPAC name is ethyl 3-[4-[2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-oxo-3-[4-(2H-tetrazol-5-yl)anilino]propyl]phenyl]-2-fluorobenzoate.

Molecular Properties

Compound Nameethyl 3-[4-[2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-oxo-3-[4-(2H-tetrazol-5-yl)anilino]propyl]phenyl]-2-fluorobenzoate
PubChem CID123367213
Molecular FormulaC33H36FN7O4
Molecular Weight613.69 g/mol
Exact Mass613.28
IUPAC Nameethyl 3-[4-[2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-oxo-3-[4-(2H-tetrazol-5-yl)anilino]propyl]phenyl]-2-fluorobenzoate
SMILESCCOC(=O)c1cccc(-c2ccc(CC(NC(=O)C3CCC(CN)CC3)C(=O)Nc3ccc(-c4nn[nH]n4)cc3)cc2)c1F
InChIInChI=1S/C33H36FN7O4/c1-2-45-33(44)27-5-3-4-26(29(27)34)22-10-6-20(7-11-22)18-28(37-31(42)24-12-8-21(19-35)9-13-24)32(43)36-25-16-14-23(15-17-25)30-38-40-41-39-30/h3-7,10-11,14-17,21,24,28H,2,8-9,12-13,18-19,35H2,1H3,(H,36,43)(H,37,42)(H,38,39,40,41)
InChIKeySSYKYGQOWVGWKB-UHFFFAOYSA-N
XLogP4.28
TPSA164.98 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500613.69
LogP ≤ 54.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze ethyl 3-[4-[2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-oxo-3-[4-(2H-tetrazol-5-yl)anilino]propyl]phenyl]-2-fluorobenzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-[2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-oxo-3-[4-(2H-tetrazol-5-yl)anilino]propyl]phenyl]-2-fluorobenzoate?
The IUPAC name of ethyl 3-[4-[2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-oxo-3-[4-(2H-tetrazol-5-yl)anilino]propyl]phenyl]-2-fluorobenzoate (CID 123367213) is ethyl 3-[4-[2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-oxo-3-[4-(2H-tetrazol-5-yl)anilino]propyl]phenyl]-2-fluorobenzoate.
What is the SMILES notation for ethyl 3-[4-[2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-oxo-3-[4-(2H-tetrazol-5-yl)anilino]propyl]phenyl]-2-fluorobenzoate?
The canonical SMILES for ethyl 3-[4-[2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-oxo-3-[4-(2H-tetrazol-5-yl)anilino]propyl]phenyl]-2-fluorobenzoate is CCOC(=O)c1cccc(-c2ccc(CC(NC(=O)C3CCC(CN)CC3)C(=O)Nc3ccc(-c4nn[nH]n4)cc3)cc2)c1F.
What is the InChIKey of ethyl 3-[4-[2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-oxo-3-[4-(2H-tetrazol-5-yl)anilino]propyl]phenyl]-2-fluorobenzoate?
The InChIKey is SSYKYGQOWVGWKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36FN7O4/c1-2-45-33(44)27-5-3-4-26(29(27)34)22-10-6-20(7-11-22)18-28(37-31(42)24-12-8-21(19-35)9-13-24)32(43)36-25-16-14-23(15-17-25)30-38-40-41-39-30/h3-7,10-11,14-17,21,24,28H,2,8-9,12-13,18-19,35H2,1H3,(H,36,43)(H,37,42)(H,38,39,40,41).
What are the key properties of ethyl 3-[4-[2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-oxo-3-[4-(2H-tetrazol-5-yl)anilino]propyl]phenyl]-2-fluorobenzoate?
ethyl 3-[4-[2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-oxo-3-[4-(2H-tetrazol-5-yl)anilino]propyl]phenyl]-2-fluorobenzoate has a molecular weight of 613.69 g/mol, XLogP of 4.28, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-[2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-oxo-3-[4-(2H-tetrazol-5-yl)anilino]propyl]phenyl]-2-fluorobenzoate is sourced from PubChem (CID 123367213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).