methyl 4-[[(1S)-2,2,2-trichloro-1-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxycarbonylamino]ethyl]amino]benzoate

C17H18Cl3N5O6 — CID 40614938

IUPACmethyl 4-[[(1S)-2,2,2-trichloro-1-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxycarbonylamino]ethyl]amino]benzoate
SMILESCOC(=O)c1ccc(N[C@@H](NC(=O)OCCn2c([N+](=O)[O-])cnc2C)C(Cl)(Cl)Cl)cc1
InChIInChI=1S/C17H18Cl3N5O6/c1-10-21-9-13(25(28)29)24(10)7-8-31-16(27)23-15(17(18,19)20)22-12-5-3-11(4-6-12)14(26)30-2/h3-6,9,15,22H,7-8H2,1-2H3,(H,23,27)/t15-/m0/s1
InChIKeySFAWUJYELZHFNW-HNNXBMFYSA-N
MW494.72 g/mol
LogP3.42
Rot. Bonds8

About methyl 4-[[(1S)-2,2,2-trichloro-1-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxycarbonylamino]ethyl]amino]benzoate

methyl 4-[[(1S)-2,2,2-trichloro-1-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxycarbonylamino]ethyl]amino]benzoate (PubChem CID 40614938) has the molecular formula C17H18Cl3N5O6 and a molecular weight of 494.72 g/mol. Its IUPAC name is methyl 4-[[(1S)-2,2,2-trichloro-1-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxycarbonylamino]ethyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[(1S)-2,2,2-trichloro-1-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxycarbonylamino]ethyl]amino]benzoate
PubChem CID40614938
Molecular FormulaC17H18Cl3N5O6
Molecular Weight494.72 g/mol
Exact Mass493.03
IUPAC Namemethyl 4-[[(1S)-2,2,2-trichloro-1-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxycarbonylamino]ethyl]amino]benzoate
SMILESCOC(=O)c1ccc(N[C@@H](NC(=O)OCCn2c([N+](=O)[O-])cnc2C)C(Cl)(Cl)Cl)cc1
InChIInChI=1S/C17H18Cl3N5O6/c1-10-21-9-13(25(28)29)24(10)7-8-31-16(27)23-15(17(18,19)20)22-12-5-3-11(4-6-12)14(26)30-2/h3-6,9,15,22H,7-8H2,1-2H3,(H,23,27)/t15-/m0/s1
InChIKeySFAWUJYELZHFNW-HNNXBMFYSA-N
XLogP3.42
TPSA137.62 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.72
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(1S)-2,2,2-trichloro-1-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxycarbonylamino]ethyl]amino]benzoate?
The IUPAC name of methyl 4-[[(1S)-2,2,2-trichloro-1-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxycarbonylamino]ethyl]amino]benzoate (CID 40614938) is methyl 4-[[(1S)-2,2,2-trichloro-1-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxycarbonylamino]ethyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[(1S)-2,2,2-trichloro-1-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxycarbonylamino]ethyl]amino]benzoate?
The canonical SMILES for methyl 4-[[(1S)-2,2,2-trichloro-1-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxycarbonylamino]ethyl]amino]benzoate is COC(=O)c1ccc(N[C@@H](NC(=O)OCCn2c([N+](=O)[O-])cnc2C)C(Cl)(Cl)Cl)cc1.
What is the InChIKey of methyl 4-[[(1S)-2,2,2-trichloro-1-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxycarbonylamino]ethyl]amino]benzoate?
The InChIKey is SFAWUJYELZHFNW-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H18Cl3N5O6/c1-10-21-9-13(25(28)29)24(10)7-8-31-16(27)23-15(17(18,19)20)22-12-5-3-11(4-6-12)14(26)30-2/h3-6,9,15,22H,7-8H2,1-2H3,(H,23,27)/t15-/m0/s1.
What are the key properties of methyl 4-[[(1S)-2,2,2-trichloro-1-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxycarbonylamino]ethyl]amino]benzoate?
methyl 4-[[(1S)-2,2,2-trichloro-1-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxycarbonylamino]ethyl]amino]benzoate has a molecular weight of 494.72 g/mol, XLogP of 3.42, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(1S)-2,2,2-trichloro-1-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxycarbonylamino]ethyl]amino]benzoate is sourced from PubChem (CID 40614938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).