methyl 3-[2-chloro-5-[2-(3-fluorophenyl)ethyl-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]carbamoyl]anilino]-3-oxopropanoate

C25H29ClFN3O6 — CID 70560071

IUPACmethyl 3-[2-chloro-5-[2-(3-fluorophenyl)ethyl-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]carbamoyl]anilino]-3-oxopropanoate
SMILESCOC(=O)CC(=O)Nc1cc(C(=O)N(CCc2cccc(F)c2)CNC(=O)OC(C)(C)C)ccc1Cl
InChIInChI=1S/C25H29ClFN3O6/c1-25(2,3)36-24(34)28-15-30(11-10-16-6-5-7-18(27)12-16)23(33)17-8-9-19(26)20(13-17)29-21(31)14-22(32)35-4/h5-9,12-13H,10-11,14-15H2,1-4H3,(H,28,34)(H,29,31)
InChIKeyVHBAYECIIOCILB-UHFFFAOYSA-N
MW521.97 g/mol
LogP4.15
Rot. Bonds9

About methyl 3-[2-chloro-5-[2-(3-fluorophenyl)ethyl-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]carbamoyl]anilino]-3-oxopropanoate

methyl 3-[2-chloro-5-[2-(3-fluorophenyl)ethyl-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]carbamoyl]anilino]-3-oxopropanoate (PubChem CID 70560071) has the molecular formula C25H29ClFN3O6 and a molecular weight of 521.97 g/mol. Its IUPAC name is methyl 3-[2-chloro-5-[2-(3-fluorophenyl)ethyl-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]carbamoyl]anilino]-3-oxopropanoate.

Molecular Properties

Compound Namemethyl 3-[2-chloro-5-[2-(3-fluorophenyl)ethyl-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]carbamoyl]anilino]-3-oxopropanoate
PubChem CID70560071
Molecular FormulaC25H29ClFN3O6
Molecular Weight521.97 g/mol
Exact Mass521.17
IUPAC Namemethyl 3-[2-chloro-5-[2-(3-fluorophenyl)ethyl-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]carbamoyl]anilino]-3-oxopropanoate
SMILESCOC(=O)CC(=O)Nc1cc(C(=O)N(CCc2cccc(F)c2)CNC(=O)OC(C)(C)C)ccc1Cl
InChIInChI=1S/C25H29ClFN3O6/c1-25(2,3)36-24(34)28-15-30(11-10-16-6-5-7-18(27)12-16)23(33)17-8-9-19(26)20(13-17)29-21(31)14-22(32)35-4/h5-9,12-13H,10-11,14-15H2,1-4H3,(H,28,34)(H,29,31)
InChIKeyVHBAYECIIOCILB-UHFFFAOYSA-N
XLogP4.15
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.97
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

4-chloro-3-[(3-fluorophenyl)methylamino]-N,N-dimethylbenzamide
CID 43738724
tert-butyl N-[2-[2-[[3-(3-fluorophenyl)propanoylamino]methyl]anilino]-2-oxoethyl]carbamate
CID 108918187
tert-butyl N-[3-[[2-[3-(3-fluorophenyl)propanoylamino]phenyl]methylamino]-3-oxopropyl]carbamate
CID 108921063
1-N-(aminomethyl)-4-chloro-1-N-[2-(3-fluorophenyl)ethyl]benzene-1,3-dicarboxamide
CID 70557880
tert-butyl N-[2-[2-[3-(3-fluorophenyl)propanoylamino]ethylamino]-2-oxoethyl]carbamate
CID 108916262
tert-butyl N-[2-[4-[3-(3-fluorophenyl)propanoylamino]anilino]-2-oxoethyl]carbamate
CID 108917037
tert-butyl N-[2-[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]ethyl]carbamate
CID 59596853
tert-butyl N-[2-amino-4-(3-fluorophenyl)-2-methylbutyl]carbamate
CID 84730991
tert-butyl N-[3-[[N-[2-(3-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate;hydroiodide
CID 111394726
[2-(2-chloro-5-fluoroanilino)-2-oxoethyl] 2-(3-fluorophenyl)acetate
CID 71820754
4-chloro-3-[3-(3-methoxyphenyl)propanoylamino]benzoic acid
CID 141007935
tert-butyl N-[2-fluoro-5-[3-(3-fluorophenyl)propanoylamino]phenyl]carbamate
CID 78885273

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-chloro-5-[2-(3-fluorophenyl)ethyl-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]carbamoyl]anilino]-3-oxopropanoate?
The IUPAC name of methyl 3-[2-chloro-5-[2-(3-fluorophenyl)ethyl-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]carbamoyl]anilino]-3-oxopropanoate (CID 70560071) is methyl 3-[2-chloro-5-[2-(3-fluorophenyl)ethyl-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]carbamoyl]anilino]-3-oxopropanoate.
What is the SMILES notation for methyl 3-[2-chloro-5-[2-(3-fluorophenyl)ethyl-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]carbamoyl]anilino]-3-oxopropanoate?
The canonical SMILES for methyl 3-[2-chloro-5-[2-(3-fluorophenyl)ethyl-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]carbamoyl]anilino]-3-oxopropanoate is COC(=O)CC(=O)Nc1cc(C(=O)N(CCc2cccc(F)c2)CNC(=O)OC(C)(C)C)ccc1Cl.
What is the InChIKey of methyl 3-[2-chloro-5-[2-(3-fluorophenyl)ethyl-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]carbamoyl]anilino]-3-oxopropanoate?
The InChIKey is VHBAYECIIOCILB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29ClFN3O6/c1-25(2,3)36-24(34)28-15-30(11-10-16-6-5-7-18(27)12-16)23(33)17-8-9-19(26)20(13-17)29-21(31)14-22(32)35-4/h5-9,12-13H,10-11,14-15H2,1-4H3,(H,28,34)(H,29,31).
What are the key properties of methyl 3-[2-chloro-5-[2-(3-fluorophenyl)ethyl-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]carbamoyl]anilino]-3-oxopropanoate?
methyl 3-[2-chloro-5-[2-(3-fluorophenyl)ethyl-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]carbamoyl]anilino]-3-oxopropanoate has a molecular weight of 521.97 g/mol, XLogP of 4.15, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-chloro-5-[2-(3-fluorophenyl)ethyl-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]carbamoyl]anilino]-3-oxopropanoate is sourced from PubChem (CID 70560071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).