methyl 6-[[2-[(3-amino-4-propan-2-ylsulfonylthiophene-2-carbonyl)amino]-3-cyclohexylpropanoyl]amino]pyridine-3-carboxylate

C24H32N4O6S2 — CID 58967447

IUPACmethyl 6-[[2-[(3-amino-4-propan-2-ylsulfonylthiophene-2-carbonyl)amino]-3-cyclohexylpropanoyl]amino]pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(NC(=O)C(CC2CCCCC2)NC(=O)c2scc(S(=O)(=O)C(C)C)c2N)nc1
InChIInChI=1S/C24H32N4O6S2/c1-14(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/h9-10,12-15,17H,4-8,11,25H2,1-3H3,(H,27,30)(H,26,28,29)
InChIKeyBHKKOLNIAXUSLO-UHFFFAOYSA-N
MW536.68 g/mol
LogP3.40
Rot. Bonds9

About methyl 6-[[2-[(3-amino-4-propan-2-ylsulfonylthiophene-2-carbonyl)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 (PubChem CID 58967447) has the molecular formula C24H32N4O6S2 and a molecular weight of 536.68 g/mol. Its IUPAC name is methyl 6-[[2-[(3-amino-4-propan-2-ylsulfonylthiophene-2-carbonyl)amino]-3-cyclohexylpropanoyl]amino]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-[[2-[(3-amino-4-propan-2-ylsulfonylthiophene-2-carbonyl)amino]-3-cyclohexylpropanoyl]amino]pyridine-3-carboxylate
PubChem CID58967447
Molecular FormulaC24H32N4O6S2
Molecular Weight536.68 g/mol
Exact Mass536.18
IUPAC Namemethyl 6-[[2-[(3-amino-4-propan-2-ylsulfonylthiophene-2-carbonyl)amino]-3-cyclohexylpropanoyl]amino]pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(NC(=O)C(CC2CCCCC2)NC(=O)c2scc(S(=O)(=O)C(C)C)c2N)nc1
InChIInChI=1S/C24H32N4O6S2/c1-14(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/h9-10,12-15,17H,4-8,11,25H2,1-3H3,(H,27,30)(H,26,28,29)
InChIKeyBHKKOLNIAXUSLO-UHFFFAOYSA-N
XLogP3.40
TPSA157.55 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.68
LogP ≤ 53.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of methyl 6-[[2-[(3-amino-4-propan-2-ylsulfonylthiophene-2-carbonyl)amino]-3-cyclohexylpropanoyl]amino]pyridine-3-carboxylate?
The IUPAC name of methyl 6-[[2-[(3-amino-4-propan-2-ylsulfonylthiophene-2-carbonyl)amino]-3-cyclohexylpropanoyl]amino]pyridine-3-carboxylate (CID 58967447) is methyl 6-[[2-[(3-amino-4-propan-2-ylsulfonylthiophene-2-carbonyl)amino]-3-cyclohexylpropanoyl]amino]pyridine-3-carboxylate.
What is the SMILES notation for methyl 6-[[2-[(3-amino-4-propan-2-ylsulfonylthiophene-2-carbonyl)amino]-3-cyclohexylpropanoyl]amino]pyridine-3-carboxylate?
The canonical SMILES for methyl 6-[[2-[(3-amino-4-propan-2-ylsulfonylthiophene-2-carbonyl)amino]-3-cyclohexylpropanoyl]amino]pyridine-3-carboxylate is COC(=O)c1ccc(NC(=O)C(CC2CCCCC2)NC(=O)c2scc(S(=O)(=O)C(C)C)c2N)nc1.
What is the InChIKey of methyl 6-[[2-[(3-amino-4-propan-2-ylsulfonylthiophene-2-carbonyl)amino]-3-cyclohexylpropanoyl]amino]pyridine-3-carboxylate?
The InChIKey is BHKKOLNIAXUSLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N4O6S2/c1-14(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/h9-10,12-15,17H,4-8,11,25H2,1-3H3,(H,27,30)(H,26,28,29).
What are the key properties of methyl 6-[[2-[(3-amino-4-propan-2-ylsulfonylthiophene-2-carbonyl)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 has a molecular weight of 536.68 g/mol, XLogP of 3.40, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[[2-[(3-amino-4-propan-2-ylsulfonylthiophene-2-carbonyl)amino]-3-cyclohexylpropanoyl]amino]pyridine-3-carboxylate is sourced from PubChem (CID 58967447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).