2-[[(2R)-2-[(6-carboxy-5-methyl-3-pyridinyl)oxy]-2-(3-fluoro-4-methylphenyl)ethyl]-methanidylamino]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]azanide;ethene;lawrencium

C26H33FLrN3O5-3 — CID 178150655

IUPAC2-[[(2R)-2-[(6-carboxy-5-methyl-3-pyridinyl)oxy]-2-(3-fluoro-4-methylphenyl)ethyl]-methanidylamino]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]azanide;ethene;lawrencium
SMILES[CH2-]N(CC[N-]C(=O)OC(C)(C)C)C[C@H](Oc1cnc(C(=O)O)c(C)c1)c1ccc(C)c(F)c1.[H][C-]=C.[Lr]
InChIInChI=1S/C24H31FN3O5.C2H3.Lr/c1-15-7-8-17(12-19(15)25)20(32-18-11-16(2)21(22(29)30)27-13-18)14-28(6)10-9-26-23(31)33-24(3,4)5;1-2;/h7-8,11-13,20H,6,9-10,14H2,1-5H3,(H2,26,29,30,31);1H,2H2;/q2*-1;/p-1/t20-;;/m0../s1
InChIKeyPRMOEIXSOJRPGH-FJSYBICCSA-M
MW748.56 g/mol
LogP5.66
Rot. Bonds9

About 2-[[(2R)-2-[(6-carboxy-5-methyl-3-pyridinyl)oxy]-2-(3-fluoro-4-methylphenyl)ethyl]-methanidylamino]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]azanide;ethene;lawrencium

2-[[(2R)-2-[(6-carboxy-5-methyl-3-pyridinyl)oxy]-2-(3-fluoro-4-methylphenyl)ethyl]-methanidylamino]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]azanide;ethene;lawrencium (PubChem CID 178150655) has the molecular formula C26H33FLrN3O5-3 and a molecular weight of 748.56 g/mol. Its IUPAC name is 2-[[(2R)-2-[(6-carboxy-5-methyl-3-pyridinyl)oxy]-2-(3-fluoro-4-methylphenyl)ethyl]-methanidylamino]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]azanide;ethene;lawrencium.

Molecular Properties

Compound Name2-[[(2R)-2-[(6-carboxy-5-methyl-3-pyridinyl)oxy]-2-(3-fluoro-4-methylphenyl)ethyl]-methanidylamino]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]azanide;ethene;lawrencium
PubChem CID178150655
Molecular FormulaC26H33FLrN3O5-3
Molecular Weight748.56 g/mol
Exact Mass748.35
IUPAC Name2-[[(2R)-2-[(6-carboxy-5-methyl-3-pyridinyl)oxy]-2-(3-fluoro-4-methylphenyl)ethyl]-methanidylamino]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]azanide;ethene;lawrencium
SMILES[CH2-]N(CC[N-]C(=O)OC(C)(C)C)C[C@H](Oc1cnc(C(=O)O)c(C)c1)c1ccc(C)c(F)c1.[H][C-]=C.[Lr]
InChIInChI=1S/C24H31FN3O5.C2H3.Lr/c1-15-7-8-17(12-19(15)25)20(32-18-11-16(2)21(22(29)30)27-13-18)14-28(6)10-9-26-23(31)33-24(3,4)5;1-2;/h7-8,11-13,20H,6,9-10,14H2,1-5H3,(H2,26,29,30,31);1H,2H2;/q2*-1;/p-1/t20-;;/m0../s1
InChIKeyPRMOEIXSOJRPGH-FJSYBICCSA-M
XLogP5.66
TPSA103.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500748.56
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

5-[(1S)-1-(3-fluoro-4-methylphenyl)-2-[(3R)-3-methylpiperazin-1-yl]ethoxy]-3-methylpyridine-2-carboxylic acid
CID 178150422
3-(difluoromethyl)-5-[(1S)-1-(3-fluoro-4-methylphenyl)-2-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]ethoxy]pyridine-2-carboxylic acid
CID 178149108
3-methyl-5-[(1S)-2-[6-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-3,5-dihydro-2H-pyrazin-1-ium-4-yl]-1-[3-(trifluoromethyl)phenyl]ethoxy]pyridine-2-carboxylic acid
CID 178151327
tert-butyl 4-[2-(3,4-dimethylphenoxy)-2-(3-fluoro-4-methylphenyl)ethyl]-6-methyl-3,5-dihydro-2H-pyrazin-1-ium-1-carboxylate
CID 178151492
tert-butyl 4-[2-(4-chloro-3-fluorophenyl)-2-[(6-methoxycarbonyl-5-methyl-3-pyridinyl)oxy]ethyl]-6-methyl-3,5-dihydro-2H-pyrazin-1-ium-1-carboxylate
CID 178149270
methyl 3-fluoro-5-[(1S)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-phenylpropoxy]pyridine-2-carboxylate
CID 156780484
2-fluoro-4-[1-(3-fluoro-4-methylphenyl)-2-[(3R)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethoxy]-6-methylbenzoic acid
CID 178151087
tert-butyl (2R)-4-[2-(3-fluoro-4-methylphenyl)-2-(4-methylsulfanylphenoxy)ethyl]-2-methylpiperazine-1-carboxylate
CID 178149905
5-[[2-[2-[ethyl(prop-2-enoyl)amino]ethyl-methylamino]-1-(3-fluoro-4-methylphenyl)ethyl]amino]-3-methylpyridine-2-carboxylic acid
CID 178150634
6-bromo-3-[(1S)-1-(3-fluoro-4-methylphenyl)-2-[(3R)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethoxy]-5-methylpyridine-2-carboxylic acid
CID 178149449
tert-butyl (2R)-4-[(2R)-2-(3-fluoro-4-methylphenyl)-2-(4-methylsulfonylphenoxy)ethyl]-2-methylpiperazine-1-carboxylate
CID 178150345
tert-butyl N-ethyl-N-[2-[[(2S)-2-(3-fluoro-4-methylphenyl)-2-[5-methyl-4-[(1-methylpyrazol-3-yl)carbamoyl]-2-[[(2R)-oxolan-2-yl]methylcarbamoyl]phenoxy]ethyl]-methanidylamino]ethyl]carbamate;lawrencium
CID 178149954

Frequently Asked Questions

What is the IUPAC name of 2-[[(2R)-2-[(6-carboxy-5-methyl-3-pyridinyl)oxy]-2-(3-fluoro-4-methylphenyl)ethyl]-methanidylamino]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]azanide;ethene;lawrencium?
The IUPAC name of 2-[[(2R)-2-[(6-carboxy-5-methyl-3-pyridinyl)oxy]-2-(3-fluoro-4-methylphenyl)ethyl]-methanidylamino]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]azanide;ethene;lawrencium (CID 178150655) is 2-[[(2R)-2-[(6-carboxy-5-methyl-3-pyridinyl)oxy]-2-(3-fluoro-4-methylphenyl)ethyl]-methanidylamino]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]azanide;ethene;lawrencium.
What is the SMILES notation for 2-[[(2R)-2-[(6-carboxy-5-methyl-3-pyridinyl)oxy]-2-(3-fluoro-4-methylphenyl)ethyl]-methanidylamino]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]azanide;ethene;lawrencium?
The canonical SMILES for 2-[[(2R)-2-[(6-carboxy-5-methyl-3-pyridinyl)oxy]-2-(3-fluoro-4-methylphenyl)ethyl]-methanidylamino]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]azanide;ethene;lawrencium is [CH2-]N(CC[N-]C(=O)OC(C)(C)C)C[C@H](Oc1cnc(C(=O)O)c(C)c1)c1ccc(C)c(F)c1.[H][C-]=C.[Lr].
What is the InChIKey of 2-[[(2R)-2-[(6-carboxy-5-methyl-3-pyridinyl)oxy]-2-(3-fluoro-4-methylphenyl)ethyl]-methanidylamino]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]azanide;ethene;lawrencium?
The InChIKey is PRMOEIXSOJRPGH-FJSYBICCSA-M. The full InChI is InChI=1S/C24H31FN3O5.C2H3.Lr/c1-15-7-8-17(12-19(15)25)20(32-18-11-16(2)21(22(29)30)27-13-18)14-28(6)10-9-26-23(31)33-24(3,4)5;1-2;/h7-8,11-13,20H,6,9-10,14H2,1-5H3,(H2,26,29,30,31);1H,2H2;/q2*-1;/p-1/t20-;;/m0../s1.
What are the key properties of 2-[[(2R)-2-[(6-carboxy-5-methyl-3-pyridinyl)oxy]-2-(3-fluoro-4-methylphenyl)ethyl]-methanidylamino]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]azanide;ethene;lawrencium?
2-[[(2R)-2-[(6-carboxy-5-methyl-3-pyridinyl)oxy]-2-(3-fluoro-4-methylphenyl)ethyl]-methanidylamino]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]azanide;ethene;lawrencium has a molecular weight of 748.56 g/mol, XLogP of 5.66, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2R)-2-[(6-carboxy-5-methyl-3-pyridinyl)oxy]-2-(3-fluoro-4-methylphenyl)ethyl]-methanidylamino]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]azanide;ethene;lawrencium is sourced from PubChem (CID 178150655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).