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

C24H32N4O4S2 — CID 143537656

IUPACmethyl 6-[[2-[(3-amino-4-propan-2-ylsulfanylthiophene-2-carbonyl)amino]-3-cyclohexylpropanoyl]amino]pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(NC(=O)C(CC2CCCCC2)NC(=O)c2scc(SC(C)C)c2N)nc1
InChIInChI=1S/C24H32N4O4S2/c1-14(2)34-18-13-33-21(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)32-3/h9-10,12-15,17H,4-8,11,25H2,1-3H3,(H,27,30)(H,26,28,29)
InChIKeyIBVUCLBEYQXGDI-UHFFFAOYSA-N
MW504.68 g/mol
LogP4.72
Rot. Bonds9

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

methyl 6-[[2-[(3-amino-4-propan-2-ylsulfanylthiophene-2-carbonyl)amino]-3-cyclohexylpropanoyl]amino]pyridine-3-carboxylate (PubChem CID 143537656) has the molecular formula C24H32N4O4S2 and a molecular weight of 504.68 g/mol. Its IUPAC name is methyl 6-[[2-[(3-amino-4-propan-2-ylsulfanylthiophene-2-carbonyl)amino]-3-cyclohexylpropanoyl]amino]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-[[2-[(3-amino-4-propan-2-ylsulfanylthiophene-2-carbonyl)amino]-3-cyclohexylpropanoyl]amino]pyridine-3-carboxylate
PubChem CID143537656
Molecular FormulaC24H32N4O4S2
Molecular Weight504.68 g/mol
Exact Mass504.19
IUPAC Namemethyl 6-[[2-[(3-amino-4-propan-2-ylsulfanylthiophene-2-carbonyl)amino]-3-cyclohexylpropanoyl]amino]pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(NC(=O)C(CC2CCCCC2)NC(=O)c2scc(SC(C)C)c2N)nc1
InChIInChI=1S/C24H32N4O4S2/c1-14(2)34-18-13-33-21(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)32-3/h9-10,12-15,17H,4-8,11,25H2,1-3H3,(H,27,30)(H,26,28,29)
InChIKeyIBVUCLBEYQXGDI-UHFFFAOYSA-N
XLogP4.72
TPSA123.41 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.68
LogP ≤ 54.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze methyl 6-[[2-[(3-amino-4-propan-2-ylsulfanylthiophene-2-carbonyl)amino]-3-cyclohexylpropanoyl]amino]pyridine-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 6-[[2-[(3-amino-4-propan-2-ylsulfanylthiophene-2-carbonyl)amino]-3-cyclohexylpropanoyl]amino]pyridine-3-carboxylate?
The IUPAC name of methyl 6-[[2-[(3-amino-4-propan-2-ylsulfanylthiophene-2-carbonyl)amino]-3-cyclohexylpropanoyl]amino]pyridine-3-carboxylate (CID 143537656) is methyl 6-[[2-[(3-amino-4-propan-2-ylsulfanylthiophene-2-carbonyl)amino]-3-cyclohexylpropanoyl]amino]pyridine-3-carboxylate.
What is the SMILES notation for methyl 6-[[2-[(3-amino-4-propan-2-ylsulfanylthiophene-2-carbonyl)amino]-3-cyclohexylpropanoyl]amino]pyridine-3-carboxylate?
The canonical SMILES for methyl 6-[[2-[(3-amino-4-propan-2-ylsulfanylthiophene-2-carbonyl)amino]-3-cyclohexylpropanoyl]amino]pyridine-3-carboxylate is COC(=O)c1ccc(NC(=O)C(CC2CCCCC2)NC(=O)c2scc(SC(C)C)c2N)nc1.
What is the InChIKey of methyl 6-[[2-[(3-amino-4-propan-2-ylsulfanylthiophene-2-carbonyl)amino]-3-cyclohexylpropanoyl]amino]pyridine-3-carboxylate?
The InChIKey is IBVUCLBEYQXGDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N4O4S2/c1-14(2)34-18-13-33-21(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)32-3/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-ylsulfanylthiophene-2-carbonyl)amino]-3-cyclohexylpropanoyl]amino]pyridine-3-carboxylate?
methyl 6-[[2-[(3-amino-4-propan-2-ylsulfanylthiophene-2-carbonyl)amino]-3-cyclohexylpropanoyl]amino]pyridine-3-carboxylate has a molecular weight of 504.68 g/mol, XLogP of 4.72, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[[2-[(3-amino-4-propan-2-ylsulfanylthiophene-2-carbonyl)amino]-3-cyclohexylpropanoyl]amino]pyridine-3-carboxylate is sourced from PubChem (CID 143537656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).