[2-[methyl-[1-[methyl-[3-[[2-(methylamino)acetyl]oxymethyl]-2-pyridinyl]carbamoyl]oxyethyl]amino]-3-pyridinyl]methyl 2-(methylamino)acetate;bis(2,2,2-trifluoroacetic acid)

C27H34F6N6O10 — CID 175673828

IUPAC[2-[methyl-[1-[methyl-[3-[[2-(methylamino)acetyl]oxymethyl]-2-pyridinyl]carbamoyl]oxyethyl]amino]-3-pyridinyl]methyl 2-(methylamino)acetate;bis(2,2,2-trifluoroacetic acid)
SMILESCNCC(=O)OCc1cccnc1N(C)C(=O)OC(C)N(C)c1ncccc1COC(=O)CNC.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C23H32N6O6.2C2HF3O2/c1-16(28(4)21-17(8-6-10-26-21)14-33-19(30)12-24-2)35-23(32)29(5)22-18(9-7-11-27-22)15-34-20(31)13-25-3;2*3-2(4,5)1(6)7/h6-11,16,24-25H,12-15H2,1-5H3;2*(H,6,7)
InChIKeyHTDDCEFLXOLNQI-UHFFFAOYSA-N
MW716.59 g/mol
LogP2.32
Rot. Bonds12

About [2-[methyl-[1-[methyl-[3-[[2-(methylamino)acetyl]oxymethyl]-2-pyridinyl]carbamoyl]oxyethyl]amino]-3-pyridinyl]methyl 2-(methylamino)acetate;bis(2,2,2-trifluoroacetic acid)

[2-[methyl-[1-[methyl-[3-[[2-(methylamino)acetyl]oxymethyl]-2-pyridinyl]carbamoyl]oxyethyl]amino]-3-pyridinyl]methyl 2-(methylamino)acetate;bis(2,2,2-trifluoroacetic acid) (PubChem CID 175673828) has the molecular formula C27H34F6N6O10 and a molecular weight of 716.59 g/mol. Its IUPAC name is [2-[methyl-[1-[methyl-[3-[[2-(methylamino)acetyl]oxymethyl]-2-pyridinyl]carbamoyl]oxyethyl]amino]-3-pyridinyl]methyl 2-(methylamino)acetate;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name[2-[methyl-[1-[methyl-[3-[[2-(methylamino)acetyl]oxymethyl]-2-pyridinyl]carbamoyl]oxyethyl]amino]-3-pyridinyl]methyl 2-(methylamino)acetate;bis(2,2,2-trifluoroacetic acid)
PubChem CID175673828
Molecular FormulaC27H34F6N6O10
Molecular Weight716.59 g/mol
Exact Mass716.22
IUPAC Name[2-[methyl-[1-[methyl-[3-[[2-(methylamino)acetyl]oxymethyl]-2-pyridinyl]carbamoyl]oxyethyl]amino]-3-pyridinyl]methyl 2-(methylamino)acetate;bis(2,2,2-trifluoroacetic acid)
SMILESCNCC(=O)OCc1cccnc1N(C)C(=O)OC(C)N(C)c1ncccc1COC(=O)CNC.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C23H32N6O6.2C2HF3O2/c1-16(28(4)21-17(8-6-10-26-21)14-33-19(30)12-24-2)35-23(32)29(5)22-18(9-7-11-27-22)15-34-20(31)13-25-3;2*3-2(4,5)1(6)7/h6-11,16,24-25H,12-15H2,1-5H3;2*(H,6,7)
InChIKeyHTDDCEFLXOLNQI-UHFFFAOYSA-N
XLogP2.32
TPSA209.82 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500716.59
LogP ≤ 52.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

N-((1,1-Dimethylethoxy)carbonyl)-N-methylglycine (2-(methylamino)-3-pyridinyl)methyl ester
CID 118704864
(2-(((1-Chloroethoxy)carbonyl)(methyl)amino)pyridin-3-yl)methyl 2-((tert-butoxycarbonyl)(methyl)amino)acetate
CID 11281469
(2S)-3-[5-methyl-2-oxo-4-[4-[(pyridin-2-ylamino)methyl]piperidin-1-yl]pyrimidin-1-yl]-2-(phenylmethoxycarbonylamino)propanoic acid;2,2,2-trifluoroacetic acid
CID 9809476
tert-Butyl {[(4-hydroxy-2-oxo-1-{[6-(trifluoromethyl)pyridin-3-yl]methyl}-1,2-dihydro-1,8-naphthyridin-3-yl)carbonyl]amino}acetate
CID 59226100
[2-[[1-[(2S)-2-carboxy-2-(phenylmethoxycarbonylamino)ethyl]-5-methyl-2-oxopyrimidin-4-yl]amino]cyclohexyl]-pyridin-2-ylazanium;2,2,2-trifluoroacetate
CID 69599400
[1-[1-[(2S)-2-carboxy-2-(phenylmethoxycarbonylamino)ethyl]-5-methyl-2-oxopyrimidin-4-yl]piperidin-4-yl]-pyridin-2-ylazanium;2,2,2-trifluoroacetate
CID 69599435
Benzyl [3-oxo-4-(5-trifluoromethylpyridine-2-yl)piperazin-1-yl]acetate
CID 86762018
(2,2,2-trifluoroacetyl) (2S)-3-[5-methyl-2-oxo-4-[[2-(pyridin-2-ylamino)cyclohexyl]amino]pyrimidin-1-yl]-2-(phenylmethoxycarbonylamino)propanoate
CID 87907096
(2,2,2-trifluoroacetyl) (2S)-3-[5-methyl-2-oxo-4-[4-(pyridin-2-ylamino)piperidin-1-yl]pyrimidin-1-yl]-2-(phenylmethoxycarbonylamino)propanoate
CID 87907114
2-[[1-(3,3-Dimethylbutyl)-4-[2-[[1-(3,3-dimethylbutyl)-6-fluoro-4-hydroxy-2-oxo-1,8-naphthyridine-3-carbonyl]amino]acetyl]oxy-2-oxo-7-(trifluoromethyl)-1,8-naphthyridine-3-carbonyl]amino]acetic acid
CID 90840720
Ethyl 6-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]morpholin-4-yl]pyridine-3-carboxylate;2,2,2-trifluoroacetic acid
CID 91504982
(3-Ethoxycarbonyloxy-1,2-dihydro-1,8-naphthyridin-4-yl) 2,2,2-trifluoroacetate
CID 124127888

Frequently Asked Questions

What is the IUPAC name of [2-[methyl-[1-[methyl-[3-[[2-(methylamino)acetyl]oxymethyl]-2-pyridinyl]carbamoyl]oxyethyl]amino]-3-pyridinyl]methyl 2-(methylamino)acetate;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of [2-[methyl-[1-[methyl-[3-[[2-(methylamino)acetyl]oxymethyl]-2-pyridinyl]carbamoyl]oxyethyl]amino]-3-pyridinyl]methyl 2-(methylamino)acetate;bis(2,2,2-trifluoroacetic acid) (CID 175673828) is [2-[methyl-[1-[methyl-[3-[[2-(methylamino)acetyl]oxymethyl]-2-pyridinyl]carbamoyl]oxyethyl]amino]-3-pyridinyl]methyl 2-(methylamino)acetate;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for [2-[methyl-[1-[methyl-[3-[[2-(methylamino)acetyl]oxymethyl]-2-pyridinyl]carbamoyl]oxyethyl]amino]-3-pyridinyl]methyl 2-(methylamino)acetate;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for [2-[methyl-[1-[methyl-[3-[[2-(methylamino)acetyl]oxymethyl]-2-pyridinyl]carbamoyl]oxyethyl]amino]-3-pyridinyl]methyl 2-(methylamino)acetate;bis(2,2,2-trifluoroacetic acid) is CNCC(=O)OCc1cccnc1N(C)C(=O)OC(C)N(C)c1ncccc1COC(=O)CNC.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of [2-[methyl-[1-[methyl-[3-[[2-(methylamino)acetyl]oxymethyl]-2-pyridinyl]carbamoyl]oxyethyl]amino]-3-pyridinyl]methyl 2-(methylamino)acetate;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is HTDDCEFLXOLNQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N6O6.2C2HF3O2/c1-16(28(4)21-17(8-6-10-26-21)14-33-19(30)12-24-2)35-23(32)29(5)22-18(9-7-11-27-22)15-34-20(31)13-25-3;2*3-2(4,5)1(6)7/h6-11,16,24-25H,12-15H2,1-5H3;2*(H,6,7).
What are the key properties of [2-[methyl-[1-[methyl-[3-[[2-(methylamino)acetyl]oxymethyl]-2-pyridinyl]carbamoyl]oxyethyl]amino]-3-pyridinyl]methyl 2-(methylamino)acetate;bis(2,2,2-trifluoroacetic acid)?
[2-[methyl-[1-[methyl-[3-[[2-(methylamino)acetyl]oxymethyl]-2-pyridinyl]carbamoyl]oxyethyl]amino]-3-pyridinyl]methyl 2-(methylamino)acetate;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 716.59 g/mol, XLogP of 2.32, 12 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[methyl-[1-[methyl-[3-[[2-(methylamino)acetyl]oxymethyl]-2-pyridinyl]carbamoyl]oxyethyl]amino]-3-pyridinyl]methyl 2-(methylamino)acetate;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 175673828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).