(carboxymethylamino)methyl-hydroxyphosphinate;2-[(E)-N-[(3,5-difluorophenyl)carbamoylamino]-C-methylcarbonimidoyl]pyridine-3-carboxylic acid;pentyl 2-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenoxy]acetate;trimethylsulfanium

C42H51ClF3N6O13PS — CID 173261903

IUPAC(carboxymethylamino)methyl-hydroxyphosphinate;2-[(E)-N-[(3,5-difluorophenyl)carbamoylamino]-C-methylcarbonimidoyl]pyridine-3-carboxylic acid;pentyl 2-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenoxy]acetate;trimethylsulfanium
SMILESC/C(=N\NC(=O)Nc1cc(F)cc(F)c1)c1ncccc1C(=O)O.CCCCCOC(=O)COc1cc(N2C(=O)C3=C(CCCC3)C2=O)c(F)cc1Cl.C[S+](C)C.O=C(O)CNCP(=O)([O-])O
InChIInChI=1S/C21H23ClFNO5.C15H12F2N4O3.C3H8NO5P.C3H9S/c1-2-3-6-9-28-19(25)12-29-18-11-17(16(23)10-15(18)22)24-20(26)13-7-4-5-8-14(13)21(24)27;1-8(13-12(14(22)23)3-2-4-18-13)20-21-15(24)19-11-6-9(16)5-10(17)7-11;5-3(6)1-4-2-10(7,8)9;1-4(2)3/h10-11H,2-9,12H2,1H3;2-7H,1H3,(H,22,23)(H2,19,21,24);4H,1-2H2,(H,5,6)(H2,7,8,9);1-3H3/q;;;+1/p-1/b;20-8+;;
InChIKeyZRDWJDFDAXDKSJ-FXGXHFTDSA-M
MW1003.39 g/mol
LogP5.60
Rot. Bonds16

About (carboxymethylamino)methyl-hydroxyphosphinate;2-[(E)-N-[(3,5-difluorophenyl)carbamoylamino]-C-methylcarbonimidoyl]pyridine-3-carboxylic acid;pentyl 2-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenoxy]acetate;trimethylsulfanium

(carboxymethylamino)methyl-hydroxyphosphinate;2-[(E)-N-[(3,5-difluorophenyl)carbamoylamino]-C-methylcarbonimidoyl]pyridine-3-carboxylic acid;pentyl 2-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenoxy]acetate;trimethylsulfanium (PubChem CID 173261903) has the molecular formula C42H51ClF3N6O13PS and a molecular weight of 1003.39 g/mol. Its IUPAC name is (carboxymethylamino)methyl-hydroxyphosphinate;2-[(E)-N-[(3,5-difluorophenyl)carbamoylamino]-C-methylcarbonimidoyl]pyridine-3-carboxylic acid;pentyl 2-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenoxy]acetate;trimethylsulfanium.

Molecular Properties

Compound Name(carboxymethylamino)methyl-hydroxyphosphinate;2-[(E)-N-[(3,5-difluorophenyl)carbamoylamino]-C-methylcarbonimidoyl]pyridine-3-carboxylic acid;pentyl 2-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenoxy]acetate;trimethylsulfanium
PubChem CID173261903
Molecular FormulaC42H51ClF3N6O13PS
Molecular Weight1003.39 g/mol
Exact Mass1002.26
IUPAC Name(carboxymethylamino)methyl-hydroxyphosphinate;2-[(E)-N-[(3,5-difluorophenyl)carbamoylamino]-C-methylcarbonimidoyl]pyridine-3-carboxylic acid;pentyl 2-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenoxy]acetate;trimethylsulfanium
SMILESC/C(=N\NC(=O)Nc1cc(F)cc(F)c1)c1ncccc1C(=O)O.CCCCCOC(=O)COc1cc(N2C(=O)C3=C(CCCC3)C2=O)c(F)cc1Cl.C[S+](C)C.O=C(O)CNCP(=O)([O-])O
InChIInChI=1S/C21H23ClFNO5.C15H12F2N4O3.C3H8NO5P.C3H9S/c1-2-3-6-9-28-19(25)12-29-18-11-17(16(23)10-15(18)22)24-20(26)13-7-4-5-8-14(13)21(24)27;1-8(13-12(14(22)23)3-2-4-18-13)20-21-15(24)19-11-6-9(16)5-10(17)7-11;5-3(6)1-4-2-10(7,8)9;1-4(2)3/h10-11H,2-9,12H2,1H3;2-7H,1H3,(H,22,23)(H2,19,21,24);4H,1-2H2,(H,5,6)(H2,7,8,9);1-3H3/q;;;+1/p-1/b;20-8+;;
InChIKeyZRDWJDFDAXDKSJ-FXGXHFTDSA-M
XLogP5.60
TPSA286.28 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds16
Heavy Atoms67
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001003.39
LogP ≤ 55.60
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (carboxymethylamino)methyl-hydroxyphosphinate;2-[(E)-N-[(3,5-difluorophenyl)carbamoylamino]-C-methylcarbonimidoyl]pyridine-3-carboxylic acid;pentyl 2-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenoxy]acetate;trimethylsulfanium?
The IUPAC name of (carboxymethylamino)methyl-hydroxyphosphinate;2-[(E)-N-[(3,5-difluorophenyl)carbamoylamino]-C-methylcarbonimidoyl]pyridine-3-carboxylic acid;pentyl 2-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenoxy]acetate;trimethylsulfanium (CID 173261903) is (carboxymethylamino)methyl-hydroxyphosphinate;2-[(E)-N-[(3,5-difluorophenyl)carbamoylamino]-C-methylcarbonimidoyl]pyridine-3-carboxylic acid;pentyl 2-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenoxy]acetate;trimethylsulfanium.
What is the SMILES notation for (carboxymethylamino)methyl-hydroxyphosphinate;2-[(E)-N-[(3,5-difluorophenyl)carbamoylamino]-C-methylcarbonimidoyl]pyridine-3-carboxylic acid;pentyl 2-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenoxy]acetate;trimethylsulfanium?
The canonical SMILES for (carboxymethylamino)methyl-hydroxyphosphinate;2-[(E)-N-[(3,5-difluorophenyl)carbamoylamino]-C-methylcarbonimidoyl]pyridine-3-carboxylic acid;pentyl 2-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenoxy]acetate;trimethylsulfanium is C/C(=N\NC(=O)Nc1cc(F)cc(F)c1)c1ncccc1C(=O)O.CCCCCOC(=O)COc1cc(N2C(=O)C3=C(CCCC3)C2=O)c(F)cc1Cl.C[S+](C)C.O=C(O)CNCP(=O)([O-])O.
What is the InChIKey of (carboxymethylamino)methyl-hydroxyphosphinate;2-[(E)-N-[(3,5-difluorophenyl)carbamoylamino]-C-methylcarbonimidoyl]pyridine-3-carboxylic acid;pentyl 2-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenoxy]acetate;trimethylsulfanium?
The InChIKey is ZRDWJDFDAXDKSJ-FXGXHFTDSA-M. The full InChI is InChI=1S/C21H23ClFNO5.C15H12F2N4O3.C3H8NO5P.C3H9S/c1-2-3-6-9-28-19(25)12-29-18-11-17(16(23)10-15(18)22)24-20(26)13-7-4-5-8-14(13)21(24)27;1-8(13-12(14(22)23)3-2-4-18-13)20-21-15(24)19-11-6-9(16)5-10(17)7-11;5-3(6)1-4-2-10(7,8)9;1-4(2)3/h10-11H,2-9,12H2,1H3;2-7H,1H3,(H,22,23)(H2,19,21,24);4H,1-2H2,(H,5,6)(H2,7,8,9);1-3H3/q;;;+1/p-1/b;20-8+;;.
What are the key properties of (carboxymethylamino)methyl-hydroxyphosphinate;2-[(E)-N-[(3,5-difluorophenyl)carbamoylamino]-C-methylcarbonimidoyl]pyridine-3-carboxylic acid;pentyl 2-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenoxy]acetate;trimethylsulfanium?
(carboxymethylamino)methyl-hydroxyphosphinate;2-[(E)-N-[(3,5-difluorophenyl)carbamoylamino]-C-methylcarbonimidoyl]pyridine-3-carboxylic acid;pentyl 2-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenoxy]acetate;trimethylsulfanium has a molecular weight of 1003.39 g/mol, XLogP of 5.60, 16 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (carboxymethylamino)methyl-hydroxyphosphinate;2-[(E)-N-[(3,5-difluorophenyl)carbamoylamino]-C-methylcarbonimidoyl]pyridine-3-carboxylic acid;pentyl 2-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenoxy]acetate;trimethylsulfanium is sourced from PubChem (CID 173261903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).