methyl (2R)-2-[[(4R)-4-(2,3-dimethoxyphenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]-4-methylsulfanylbutanoate

C21H28N4O5S — CID 51829887

IUPACmethyl (2R)-2-[[(4R)-4-(2,3-dimethoxyphenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]-4-methylsulfanylbutanoate
SMILESCOC(=O)[C@@H](CCSC)NC(=O)N1CCc2[nH]cnc2[C@H]1c1cccc(OC)c1OC
InChIInChI=1S/C21H28N4O5S/c1-28-16-7-5-6-13(19(16)29-2)18-17-14(22-12-23-17)8-10-25(18)21(27)24-15(9-11-31-4)20(26)30-3/h5-7,12,15,18H,8-11H2,1-4H3,(H,22,23)(H,24,27)/t15-,18-/m1/s1
InChIKeySBXSDULAFLHQOV-CRAIPNDOSA-N
MW448.55 g/mol
LogP2.38
Rot. Bonds8

About methyl (2R)-2-[[(4R)-4-(2,3-dimethoxyphenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]-4-methylsulfanylbutanoate

methyl (2R)-2-[[(4R)-4-(2,3-dimethoxyphenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]-4-methylsulfanylbutanoate (PubChem CID 51829887) has the molecular formula C21H28N4O5S and a molecular weight of 448.55 g/mol. Its IUPAC name is methyl (2R)-2-[[(4R)-4-(2,3-dimethoxyphenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]-4-methylsulfanylbutanoate.

Molecular Properties

Compound Namemethyl (2R)-2-[[(4R)-4-(2,3-dimethoxyphenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]-4-methylsulfanylbutanoate
PubChem CID51829887
Molecular FormulaC21H28N4O5S
Molecular Weight448.55 g/mol
Exact Mass448.18
IUPAC Namemethyl (2R)-2-[[(4R)-4-(2,3-dimethoxyphenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]-4-methylsulfanylbutanoate
SMILESCOC(=O)[C@@H](CCSC)NC(=O)N1CCc2[nH]cnc2[C@H]1c1cccc(OC)c1OC
InChIInChI=1S/C21H28N4O5S/c1-28-16-7-5-6-13(19(16)29-2)18-17-14(22-12-23-17)8-10-25(18)21(27)24-15(9-11-31-4)20(26)30-3/h5-7,12,15,18H,8-11H2,1-4H3,(H,22,23)(H,24,27)/t15-,18-/m1/s1
InChIKeySBXSDULAFLHQOV-CRAIPNDOSA-N
XLogP2.38
TPSA105.78 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.55
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[[(4R)-4-(2,3-dimethoxyphenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]-4-methylsulfanylbutanoate?
The IUPAC name of methyl (2R)-2-[[(4R)-4-(2,3-dimethoxyphenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]-4-methylsulfanylbutanoate (CID 51829887) is methyl (2R)-2-[[(4R)-4-(2,3-dimethoxyphenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]-4-methylsulfanylbutanoate.
What is the SMILES notation for methyl (2R)-2-[[(4R)-4-(2,3-dimethoxyphenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]-4-methylsulfanylbutanoate?
The canonical SMILES for methyl (2R)-2-[[(4R)-4-(2,3-dimethoxyphenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]-4-methylsulfanylbutanoate is COC(=O)[C@@H](CCSC)NC(=O)N1CCc2[nH]cnc2[C@H]1c1cccc(OC)c1OC.
What is the InChIKey of methyl (2R)-2-[[(4R)-4-(2,3-dimethoxyphenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]-4-methylsulfanylbutanoate?
The InChIKey is SBXSDULAFLHQOV-CRAIPNDOSA-N. The full InChI is InChI=1S/C21H28N4O5S/c1-28-16-7-5-6-13(19(16)29-2)18-17-14(22-12-23-17)8-10-25(18)21(27)24-15(9-11-31-4)20(26)30-3/h5-7,12,15,18H,8-11H2,1-4H3,(H,22,23)(H,24,27)/t15-,18-/m1/s1.
What are the key properties of methyl (2R)-2-[[(4R)-4-(2,3-dimethoxyphenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]-4-methylsulfanylbutanoate?
methyl (2R)-2-[[(4R)-4-(2,3-dimethoxyphenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]-4-methylsulfanylbutanoate has a molecular weight of 448.55 g/mol, XLogP of 2.38, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[[(4R)-4-(2,3-dimethoxyphenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]-4-methylsulfanylbutanoate is sourced from PubChem (CID 51829887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).