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

C84H117N9O22S6 — CID 158362844

IUPACdiethoxymethoxyethane;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
SMILESCCOC(OCC)OCC.COC(=O)c1ccc(CC(=O)C(CC2CCCCC2)NC(=O)c2scc(S(=O)(=O)C(C)C)c2N)nc1.COC(=O)c1ccc(CC(=O)C(CC2CCCCC2)n2cnc3c(S(=O)(=O)C(C)C)csc3c2=O)nc1.COC(=O)c1ccc(CC(=O)C(N)CC2CCCCC2)nc1.COC(=O)c1scc(S(=O)(=O)C(C)C)c1N
InChIInChI=1S/C26H31N3O6S2.C25H33N3O6S2.C17H24N2O3.C9H13NO4S2.C7H16O3/c1-16(2)37(33,34)22-14-36-24-23(22)28-15-29(25(24)31)20(11-17-7-5-4-6-8-17)21(30)12-19-10-9-18(13-27-19)26(32)35-3;1-15(2)36(32,33)21-14-35-23(22(21)26)24(30)28-19(11-16-7-5-4-6-8-16)20(29)12-18-10-9-17(13-27-18)25(31)34-3;1-22-17(21)13-7-8-14(19-11-13)10-16(20)15(18)9-12-5-3-2-4-6-12;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/h9-10,13-17,20H,4-8,11-12H2,1-3H3;9-10,13-16,19H,4-8,11-12,26H2,1-3H3,(H,28,30);7-8,11-12,15H,2-6,9-10,18H2,1H3;4-5H,10H2,1-3H3;7H,4-6H2,1-3H3
InChIKeyGTRFIWAGJOAECX-UHFFFAOYSA-N
MW1797.30 g/mol
LogP12.68
Rot. Bonds34

About 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

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 (PubChem CID 158362844) has the molecular formula C84H117N9O22S6 and a molecular weight of 1797.30 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namediethoxymethoxyethane;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
PubChem CID158362844
Molecular FormulaC84H117N9O22S6
Molecular Weight1797.30 g/mol
Exact Mass1795.66
IUPAC Namediethoxymethoxyethane;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
SMILESCCOC(OCC)OCC.COC(=O)c1ccc(CC(=O)C(CC2CCCCC2)NC(=O)c2scc(S(=O)(=O)C(C)C)c2N)nc1.COC(=O)c1ccc(CC(=O)C(CC2CCCCC2)n2cnc3c(S(=O)(=O)C(C)C)csc3c2=O)nc1.COC(=O)c1ccc(CC(=O)C(N)CC2CCCCC2)nc1.COC(=O)c1scc(S(=O)(=O)C(C)C)c1N
InChIInChI=1S/C26H31N3O6S2.C25H33N3O6S2.C17H24N2O3.C9H13NO4S2.C7H16O3/c1-16(2)37(33,34)22-14-36-24-23(22)28-15-29(25(24)31)20(11-17-7-5-4-6-8-17)21(30)12-19-10-9-18(13-27-19)26(32)35-3;1-15(2)36(32,33)21-14-35-23(22(21)26)24(30)28-19(11-16-7-5-4-6-8-16)20(29)12-18-10-9-17(13-27-18)25(31)34-3;1-22-17(21)13-7-8-14(19-11-13)10-16(20)15(18)9-12-5-3-2-4-6-12;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/h9-10,13-17,20H,4-8,11-12H2,1-3H3;9-10,13-16,19H,4-8,11-12,26H2,1-3H3,(H,28,30);7-8,11-12,15H,2-6,9-10,18H2,1H3;4-5H,10H2,1-3H3;7H,4-6H2,1-3H3
InChIKeyGTRFIWAGJOAECX-UHFFFAOYSA-N
XLogP12.68
TPSA467.24 Ų
H-Bond Donors4
H-Bond Acceptors33
Rotatable Bonds34
Heavy Atoms121
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001797.30
LogP ≤ 512.68
H-Bond Donors ≤ 54
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;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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(OCC)OCC.COC(=O)c1ccc(CC(=O)C(CC2CCCCC2)NC(=O)c2scc(S(=O)(=O)C(C)C)c2N)nc1.COC(=O)c1ccc(CC(=O)C(CC2CCCCC2)n2cnc3c(S(=O)(=O)C(C)C)csc3c2=O)nc1.COC(=O)c1ccc(CC(=O)C(N)CC2CCCCC2)nc1.COC(=O)c1scc(S(=O)(=O)C(C)C)c1N.
What is the InChIKey of 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?
The InChIKey is GTRFIWAGJOAECX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O6S2.C25H33N3O6S2.C17H24N2O3.C9H13NO4S2.C7H16O3/c1-16(2)37(33,34)22-14-36-24-23(22)28-15-29(25(24)31)20(11-17-7-5-4-6-8-17)21(30)12-19-10-9-18(13-27-19)26(32)35-3;1-15(2)36(32,33)21-14-35-23(22(21)26)24(30)28-19(11-16-7-5-4-6-8-16)20(29)12-18-10-9-17(13-27-18)25(31)34-3;1-22-17(21)13-7-8-14(19-11-13)10-16(20)15(18)9-12-5-3-2-4-6-12;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/h9-10,13-17,20H,4-8,11-12H2,1-3H3;9-10,13-16,19H,4-8,11-12,26H2,1-3H3,(H,28,30);7-8,11-12,15H,2-6,9-10,18H2,1H3;4-5H,10H2,1-3H3;7H,4-6H2,1-3H3.
What are the key properties of 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?
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 has a molecular weight of 1797.30 g/mol, XLogP of 12.68, 34 rotatable bonds, 4 hydrogen bond donors, and 33 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158362844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).