diethoxymethoxyethane;methane;methyl 6-[(2-amino-3-cyclohexylpropanoyl)amino]pyridine-3-carboxylate;methyl 6-[[2-[(3-amino-4-propan-2-ylsulfonylthiophene-2-carbonyl)amino]-3-cyclohexylpropanoyl]amino]pyridine-3-carboxylate;methyl 3-amino-4-propan-2-ylsulfonylthiophene-2-carboxylate;methyl 6-[[3-cyclohexyl-2-(4-oxo-7-propan-2-ylsulfonylthieno[3,2-d]pyrimidin-3-yl)propanoyl]amino]pyridine-3-carboxylate

C83H122N12O22S6 — CID 159124749

IUPACdiethoxymethoxyethane;methane;methyl 6-[(2-amino-3-cyclohexylpropanoyl)amino]pyridine-3-carboxylate;methyl 6-[[2-[(3-amino-4-propan-2-ylsulfonylthiophene-2-carbonyl)amino]-3-cyclohexylpropanoyl]amino]pyridine-3-carboxylate;methyl 3-amino-4-propan-2-ylsulfonylthiophene-2-carboxylate;methyl 6-[[3-cyclohexyl-2-(4-oxo-7-propan-2-ylsulfonylthieno[3,2-d]pyrimidin-3-yl)propanoyl]amino]pyridine-3-carboxylate
SMILESC.C.CCOC(OCC)OCC.COC(=O)c1ccc(NC(=O)C(CC2CCCCC2)NC(=O)c2scc(S(=O)(=O)C(C)C)c2N)nc1.COC(=O)c1ccc(NC(=O)C(CC2CCCCC2)n2cnc3c(S(=O)(=O)C(C)C)csc3c2=O)nc1.COC(=O)c1ccc(NC(=O)C(N)CC2CCCCC2)nc1.COC(=O)c1scc(S(=O)(=O)C(C)C)c1N
InChIInChI=1S/C25H30N4O6S2.C24H32N4O6S2.C16H23N3O3.C9H13NO4S2.C7H16O3.2CH4/c1-15(2)37(33,34)19-13-36-22-21(19)27-14-29(24(22)31)18(11-16-7-5-4-6-8-16)23(30)28-20-10-9-17(12-26-20)25(32)35-3;1-14(2)36(32,33)18-13-35-21(20(18)25)23(30)27-17(11-15-7-5-4-6-8-15)22(29)28-19-10-9-16(12-26-19)24(31)34-3;1-22-16(21)12-7-8-14(18-10-12)19-15(20)13(17)9-11-5-3-2-4-6-11;1-5(2)16(12,13)6-4-15-8(7(6)10)9(11)14-3;1-4-8-7(9-5-2)10-6-3;;/h9-10,12-16,18H,4-8,11H2,1-3H3,(H,26,28,30);9-10,12-15,17H,4-8,11,25H2,1-3H3,(H,27,30)(H,26,28,29);7-8,10-11,13H,2-6,9,17H2,1H3,(H,18,19,20);4-5H,10H2,1-3H3;7H,4-6H2,1-3H3;2*1H4
InChIKeyKGDHSQLVBDVIDU-UHFFFAOYSA-N
MW1832.35 g/mol
LogP13.43
Rot. Bonds31

About diethoxymethoxyethane;methane;methyl 6-[(2-amino-3-cyclohexylpropanoyl)amino]pyridine-3-carboxylate;methyl 6-[[2-[(3-amino-4-propan-2-ylsulfonylthiophene-2-carbonyl)amino]-3-cyclohexylpropanoyl]amino]pyridine-3-carboxylate;methyl 3-amino-4-propan-2-ylsulfonylthiophene-2-carboxylate;methyl 6-[[3-cyclohexyl-2-(4-oxo-7-propan-2-ylsulfonylthieno[3,2-d]pyrimidin-3-yl)propanoyl]amino]pyridine-3-carboxylate

diethoxymethoxyethane;methane;methyl 6-[(2-amino-3-cyclohexylpropanoyl)amino]pyridine-3-carboxylate;methyl 6-[[2-[(3-amino-4-propan-2-ylsulfonylthiophene-2-carbonyl)amino]-3-cyclohexylpropanoyl]amino]pyridine-3-carboxylate;methyl 3-amino-4-propan-2-ylsulfonylthiophene-2-carboxylate;methyl 6-[[3-cyclohexyl-2-(4-oxo-7-propan-2-ylsulfonylthieno[3,2-d]pyrimidin-3-yl)propanoyl]amino]pyridine-3-carboxylate (PubChem CID 159124749) has the molecular formula C83H122N12O22S6 and a molecular weight of 1832.35 g/mol. Its IUPAC name is diethoxymethoxyethane;methane;methyl 6-[(2-amino-3-cyclohexylpropanoyl)amino]pyridine-3-carboxylate;methyl 6-[[2-[(3-amino-4-propan-2-ylsulfonylthiophene-2-carbonyl)amino]-3-cyclohexylpropanoyl]amino]pyridine-3-carboxylate;methyl 3-amino-4-propan-2-ylsulfonylthiophene-2-carboxylate;methyl 6-[[3-cyclohexyl-2-(4-oxo-7-propan-2-ylsulfonylthieno[3,2-d]pyrimidin-3-yl)propanoyl]amino]pyridine-3-carboxylate.

Molecular Properties

Compound Namediethoxymethoxyethane;methane;methyl 6-[(2-amino-3-cyclohexylpropanoyl)amino]pyridine-3-carboxylate;methyl 6-[[2-[(3-amino-4-propan-2-ylsulfonylthiophene-2-carbonyl)amino]-3-cyclohexylpropanoyl]amino]pyridine-3-carboxylate;methyl 3-amino-4-propan-2-ylsulfonylthiophene-2-carboxylate;methyl 6-[[3-cyclohexyl-2-(4-oxo-7-propan-2-ylsulfonylthieno[3,2-d]pyrimidin-3-yl)propanoyl]amino]pyridine-3-carboxylate
PubChem CID159124749
Molecular FormulaC83H122N12O22S6
Molecular Weight1832.35 g/mol
Exact Mass1830.71
IUPAC Namediethoxymethoxyethane;methane;methyl 6-[(2-amino-3-cyclohexylpropanoyl)amino]pyridine-3-carboxylate;methyl 6-[[2-[(3-amino-4-propan-2-ylsulfonylthiophene-2-carbonyl)amino]-3-cyclohexylpropanoyl]amino]pyridine-3-carboxylate;methyl 3-amino-4-propan-2-ylsulfonylthiophene-2-carboxylate;methyl 6-[[3-cyclohexyl-2-(4-oxo-7-propan-2-ylsulfonylthieno[3,2-d]pyrimidin-3-yl)propanoyl]amino]pyridine-3-carboxylate
SMILESC.C.CCOC(OCC)OCC.COC(=O)c1ccc(NC(=O)C(CC2CCCCC2)NC(=O)c2scc(S(=O)(=O)C(C)C)c2N)nc1.COC(=O)c1ccc(NC(=O)C(CC2CCCCC2)n2cnc3c(S(=O)(=O)C(C)C)csc3c2=O)nc1.COC(=O)c1ccc(NC(=O)C(N)CC2CCCCC2)nc1.COC(=O)c1scc(S(=O)(=O)C(C)C)c1N
InChIInChI=1S/C25H30N4O6S2.C24H32N4O6S2.C16H23N3O3.C9H13NO4S2.C7H16O3.2CH4/c1-15(2)37(33,34)19-13-36-22-21(19)27-14-29(24(22)31)18(11-16-7-5-4-6-8-16)23(30)28-20-10-9-17(12-26-20)25(32)35-3;1-14(2)36(32,33)18-13-35-21(20(18)25)23(30)27-17(11-15-7-5-4-6-8-15)22(29)28-19-10-9-16(12-26-19)24(31)34-3;1-22-16(21)12-7-8-14(18-10-12)19-15(20)13(17)9-11-5-3-2-4-6-11;1-5(2)16(12,13)6-4-15-8(7(6)10)9(11)14-3;1-4-8-7(9-5-2)10-6-3;;/h9-10,12-16,18H,4-8,11H2,1-3H3,(H,26,28,30);9-10,12-15,17H,4-8,11,25H2,1-3H3,(H,27,30)(H,26,28,29);7-8,10-11,13H,2-6,9,17H2,1H3,(H,18,19,20);4-5H,10H2,1-3H3;7H,4-6H2,1-3H3;2*1H4
InChIKeyKGDHSQLVBDVIDU-UHFFFAOYSA-N
XLogP13.43
TPSA503.33 Ų
H-Bond Donors7
H-Bond Acceptors33
Rotatable Bonds31
Heavy Atoms123
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001832.35
LogP ≤ 513.43
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1033

Computed Properties (RDKit)

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

Analyze diethoxymethoxyethane;methane;methyl 6-[(2-amino-3-cyclohexylpropanoyl)amino]pyridine-3-carboxylate;methyl 6-[[2-[(3-amino-4-propan-2-ylsulfonylthiophene-2-carbonyl)amino]-3-cyclohexylpropanoyl]amino]pyridine-3-carboxylate;methyl 3-amino-4-propan-2-ylsulfonylthiophene-2-carboxylate;methyl 6-[[3-cyclohexyl-2-(4-oxo-7-propan-2-ylsulfonylthieno[3,2-d]pyrimidin-3-yl)propanoyl]amino]pyridine-3-carboxylate with MolForge

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Related Compounds

Methyl 6-[[3-cyclohexyl-2-(4-oxo-7-propan-2-ylsulfonylthieno[3,2-d]pyrimidin-3-yl)propanoyl]amino]pyridine-3-carboxylate
CID 58967377
Methyl 6-[[2-[(3-amino-4-propan-2-ylsulfonylthiophene-2-carbonyl)amino]-3-cyclohexylpropanoyl]amino]pyridine-3-carboxylate
CID 58967447
Methyl 6-[[2-[(3-amino-4-methylsulfonylthiophene-2-carbonyl)amino]-3-cyclohexylpropanoyl]amino]pyridine-3-carboxylate
CID 58967478
Methyl 6-[[3-cyclohexyl-2-(7-methylsulfonyl-4-oxothieno[3,2-d]pyrimidin-3-yl)propanoyl]amino]pyridine-3-carboxylate
CID 58967484
6-[[3-Cyclohexyl-2-(4-oxo-7-propan-2-ylsulfonylthieno[3,2-d]pyrimidin-3-yl)propanoyl]amino]pyridine-3-carboxylic acid
CID 67486294
methyl 6-[[3-cyclohexyl-2-[(4Z)-4-ethylidene-7-propan-2-ylsulfonylthieno[3,2-d]pyrimidin-3-yl]propanoyl]amino]pyridine-3-carboxylate
CID 67766139
Methyl 6-[[3-cyclohexyl-2-(7-methylsulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl)propanoyl]amino]pyridine-3-carboxylate
CID 143537647
Methyl 6-[[2-[(3-amino-4-propan-2-ylsulfanylthiophene-2-carbonyl)amino]-3-cyclohexylpropanoyl]amino]pyridine-3-carboxylate
CID 143537656
Ethane;methyl 6-[[3-cyclohexyl-2-(4-oxo-7-propan-2-ylsulfanylthieno[3,2-d]pyrimidin-3-yl)propanoyl]amino]pyridine-3-carboxylate
CID 143537682
Diethoxymethoxyethane;methane;methyl 6-[(2-amino-3-cyclohexylpropanoyl)amino]pyridine-3-carboxylate;methyl 6-[[2-[(3-amino-4-methylsulfonylthiophene-2-carbonyl)amino]-3-cyclohexylpropanoyl]amino]pyridine-3-carboxylate;methyl 3-amino-4-methylsulfonylthiophene-2-carboxylate;methyl 6-[[3-cyclohexyl-2-(7-methylsulfonyl-4-oxothieno[3,2-d]pyrimidin-3-yl)propanoyl]amino]pyridine-3-carboxylate
CID 157091025
Diethoxymethoxyethane;methyl 6-(3-amino-4-cyclohexyl-2-oxobutyl)pyridine-3-carboxylate;methyl 6-[3-[(3-amino-4-propan-2-ylsulfonylthiophene-2-carbonyl)amino]-4-cyclohexyl-2-oxobutyl]pyridine-3-carboxylate;methyl 3-amino-4-propan-2-ylsulfonylthiophene-2-carboxylate;methyl 6-[4-cyclohexyl-2-oxo-3-(4-oxo-7-propan-2-ylsulfonylthieno[3,2-d]pyrimidin-3-yl)butyl]pyridine-3-carboxylate
CID 158362844
3-Cyclohexyl-2-(7-cyclopentylsulfonyl-4-oxoquinazolin-3-yl)propanoic acid;methane;methyl 6-aminopyridine-3-carboxylate;methyl 6-[[3-cyclohexyl-2-(7-cyclopentylsulfonyl-4-oxoquinazolin-3-yl)propanoyl]amino]pyridine-3-carboxylate
CID 158813293

Frequently Asked Questions

What is the IUPAC name of diethoxymethoxyethane;methane;methyl 6-[(2-amino-3-cyclohexylpropanoyl)amino]pyridine-3-carboxylate;methyl 6-[[2-[(3-amino-4-propan-2-ylsulfonylthiophene-2-carbonyl)amino]-3-cyclohexylpropanoyl]amino]pyridine-3-carboxylate;methyl 3-amino-4-propan-2-ylsulfonylthiophene-2-carboxylate;methyl 6-[[3-cyclohexyl-2-(4-oxo-7-propan-2-ylsulfonylthieno[3,2-d]pyrimidin-3-yl)propanoyl]amino]pyridine-3-carboxylate?
The IUPAC name of diethoxymethoxyethane;methane;methyl 6-[(2-amino-3-cyclohexylpropanoyl)amino]pyridine-3-carboxylate;methyl 6-[[2-[(3-amino-4-propan-2-ylsulfonylthiophene-2-carbonyl)amino]-3-cyclohexylpropanoyl]amino]pyridine-3-carboxylate;methyl 3-amino-4-propan-2-ylsulfonylthiophene-2-carboxylate;methyl 6-[[3-cyclohexyl-2-(4-oxo-7-propan-2-ylsulfonylthieno[3,2-d]pyrimidin-3-yl)propanoyl]amino]pyridine-3-carboxylate (CID 159124749) is diethoxymethoxyethane;methane;methyl 6-[(2-amino-3-cyclohexylpropanoyl)amino]pyridine-3-carboxylate;methyl 6-[[2-[(3-amino-4-propan-2-ylsulfonylthiophene-2-carbonyl)amino]-3-cyclohexylpropanoyl]amino]pyridine-3-carboxylate;methyl 3-amino-4-propan-2-ylsulfonylthiophene-2-carboxylate;methyl 6-[[3-cyclohexyl-2-(4-oxo-7-propan-2-ylsulfonylthieno[3,2-d]pyrimidin-3-yl)propanoyl]amino]pyridine-3-carboxylate.
What is the SMILES notation for diethoxymethoxyethane;methane;methyl 6-[(2-amino-3-cyclohexylpropanoyl)amino]pyridine-3-carboxylate;methyl 6-[[2-[(3-amino-4-propan-2-ylsulfonylthiophene-2-carbonyl)amino]-3-cyclohexylpropanoyl]amino]pyridine-3-carboxylate;methyl 3-amino-4-propan-2-ylsulfonylthiophene-2-carboxylate;methyl 6-[[3-cyclohexyl-2-(4-oxo-7-propan-2-ylsulfonylthieno[3,2-d]pyrimidin-3-yl)propanoyl]amino]pyridine-3-carboxylate?
The canonical SMILES for diethoxymethoxyethane;methane;methyl 6-[(2-amino-3-cyclohexylpropanoyl)amino]pyridine-3-carboxylate;methyl 6-[[2-[(3-amino-4-propan-2-ylsulfonylthiophene-2-carbonyl)amino]-3-cyclohexylpropanoyl]amino]pyridine-3-carboxylate;methyl 3-amino-4-propan-2-ylsulfonylthiophene-2-carboxylate;methyl 6-[[3-cyclohexyl-2-(4-oxo-7-propan-2-ylsulfonylthieno[3,2-d]pyrimidin-3-yl)propanoyl]amino]pyridine-3-carboxylate is C.C.CCOC(OCC)OCC.COC(=O)c1ccc(NC(=O)C(CC2CCCCC2)NC(=O)c2scc(S(=O)(=O)C(C)C)c2N)nc1.COC(=O)c1ccc(NC(=O)C(CC2CCCCC2)n2cnc3c(S(=O)(=O)C(C)C)csc3c2=O)nc1.COC(=O)c1ccc(NC(=O)C(N)CC2CCCCC2)nc1.COC(=O)c1scc(S(=O)(=O)C(C)C)c1N.
What is the InChIKey of diethoxymethoxyethane;methane;methyl 6-[(2-amino-3-cyclohexylpropanoyl)amino]pyridine-3-carboxylate;methyl 6-[[2-[(3-amino-4-propan-2-ylsulfonylthiophene-2-carbonyl)amino]-3-cyclohexylpropanoyl]amino]pyridine-3-carboxylate;methyl 3-amino-4-propan-2-ylsulfonylthiophene-2-carboxylate;methyl 6-[[3-cyclohexyl-2-(4-oxo-7-propan-2-ylsulfonylthieno[3,2-d]pyrimidin-3-yl)propanoyl]amino]pyridine-3-carboxylate?
The InChIKey is KGDHSQLVBDVIDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O6S2.C24H32N4O6S2.C16H23N3O3.C9H13NO4S2.C7H16O3.2CH4/c1-15(2)37(33,34)19-13-36-22-21(19)27-14-29(24(22)31)18(11-16-7-5-4-6-8-16)23(30)28-20-10-9-17(12-26-20)25(32)35-3;1-14(2)36(32,33)18-13-35-21(20(18)25)23(30)27-17(11-15-7-5-4-6-8-15)22(29)28-19-10-9-16(12-26-19)24(31)34-3;1-22-16(21)12-7-8-14(18-10-12)19-15(20)13(17)9-11-5-3-2-4-6-11;1-5(2)16(12,13)6-4-15-8(7(6)10)9(11)14-3;1-4-8-7(9-5-2)10-6-3;;/h9-10,12-16,18H,4-8,11H2,1-3H3,(H,26,28,30);9-10,12-15,17H,4-8,11,25H2,1-3H3,(H,27,30)(H,26,28,29);7-8,10-11,13H,2-6,9,17H2,1H3,(H,18,19,20);4-5H,10H2,1-3H3;7H,4-6H2,1-3H3;2*1H4.
What are the key properties of diethoxymethoxyethane;methane;methyl 6-[(2-amino-3-cyclohexylpropanoyl)amino]pyridine-3-carboxylate;methyl 6-[[2-[(3-amino-4-propan-2-ylsulfonylthiophene-2-carbonyl)amino]-3-cyclohexylpropanoyl]amino]pyridine-3-carboxylate;methyl 3-amino-4-propan-2-ylsulfonylthiophene-2-carboxylate;methyl 6-[[3-cyclohexyl-2-(4-oxo-7-propan-2-ylsulfonylthieno[3,2-d]pyrimidin-3-yl)propanoyl]amino]pyridine-3-carboxylate?
diethoxymethoxyethane;methane;methyl 6-[(2-amino-3-cyclohexylpropanoyl)amino]pyridine-3-carboxylate;methyl 6-[[2-[(3-amino-4-propan-2-ylsulfonylthiophene-2-carbonyl)amino]-3-cyclohexylpropanoyl]amino]pyridine-3-carboxylate;methyl 3-amino-4-propan-2-ylsulfonylthiophene-2-carboxylate;methyl 6-[[3-cyclohexyl-2-(4-oxo-7-propan-2-ylsulfonylthieno[3,2-d]pyrimidin-3-yl)propanoyl]amino]pyridine-3-carboxylate has a molecular weight of 1832.35 g/mol, XLogP of 13.43, 31 rotatable bonds, 7 hydrogen bond donors, and 33 hydrogen bond acceptors.
Where does this data come from?
All data for diethoxymethoxyethane;methane;methyl 6-[(2-amino-3-cyclohexylpropanoyl)amino]pyridine-3-carboxylate;methyl 6-[[2-[(3-amino-4-propan-2-ylsulfonylthiophene-2-carbonyl)amino]-3-cyclohexylpropanoyl]amino]pyridine-3-carboxylate;methyl 3-amino-4-propan-2-ylsulfonylthiophene-2-carboxylate;methyl 6-[[3-cyclohexyl-2-(4-oxo-7-propan-2-ylsulfonylthieno[3,2-d]pyrimidin-3-yl)propanoyl]amino]pyridine-3-carboxylate is sourced from PubChem (CID 159124749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).