methyl (2S)-4-methyl-2-[[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]phenyl]sulfonylamino]pentanoate

C21H26N4O4S — CID 18650904

IUPACmethyl (2S)-4-methyl-2-[[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]phenyl]sulfonylamino]pentanoate
SMILESCOC(=O)[C@H](CC(C)C)NS(=O)(=O)c1ccc(Cn2c(C)nc3cnccc32)cc1
InChIInChI=1S/C21H26N4O4S/c1-14(2)11-18(21(26)29-4)24-30(27,28)17-7-5-16(6-8-17)13-25-15(3)23-19-12-22-10-9-20(19)25/h5-10,12,14,18,24H,11,13H2,1-4H3/t18-/m0/s1
InChIKeyZPRZRBHVUSSVKK-SFHVURJKSA-N
MW430.53 g/mol
LogP2.65
Rot. Bonds8

About methyl (2S)-4-methyl-2-[[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]phenyl]sulfonylamino]pentanoate

methyl (2S)-4-methyl-2-[[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]phenyl]sulfonylamino]pentanoate (PubChem CID 18650904) has the molecular formula C21H26N4O4S and a molecular weight of 430.53 g/mol. Its IUPAC name is methyl (2S)-4-methyl-2-[[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]phenyl]sulfonylamino]pentanoate.

Molecular Properties

Compound Namemethyl (2S)-4-methyl-2-[[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]phenyl]sulfonylamino]pentanoate
PubChem CID18650904
Molecular FormulaC21H26N4O4S
Molecular Weight430.53 g/mol
Exact Mass430.17
IUPAC Namemethyl (2S)-4-methyl-2-[[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]phenyl]sulfonylamino]pentanoate
SMILESCOC(=O)[C@H](CC(C)C)NS(=O)(=O)c1ccc(Cn2c(C)nc3cnccc32)cc1
InChIInChI=1S/C21H26N4O4S/c1-14(2)11-18(21(26)29-4)24-30(27,28)17-7-5-16(6-8-17)13-25-15(3)23-19-12-22-10-9-20(19)25/h5-10,12,14,18,24H,11,13H2,1-4H3/t18-/m0/s1
InChIKeyZPRZRBHVUSSVKK-SFHVURJKSA-N
XLogP2.65
TPSA103.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.53
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-4-methyl-2-[[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]phenyl]sulfonylamino]pentanoate?
The IUPAC name of methyl (2S)-4-methyl-2-[[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]phenyl]sulfonylamino]pentanoate (CID 18650904) is methyl (2S)-4-methyl-2-[[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]phenyl]sulfonylamino]pentanoate.
What is the SMILES notation for methyl (2S)-4-methyl-2-[[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]phenyl]sulfonylamino]pentanoate?
The canonical SMILES for methyl (2S)-4-methyl-2-[[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]phenyl]sulfonylamino]pentanoate is COC(=O)[C@H](CC(C)C)NS(=O)(=O)c1ccc(Cn2c(C)nc3cnccc32)cc1.
What is the InChIKey of methyl (2S)-4-methyl-2-[[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]phenyl]sulfonylamino]pentanoate?
The InChIKey is ZPRZRBHVUSSVKK-SFHVURJKSA-N. The full InChI is InChI=1S/C21H26N4O4S/c1-14(2)11-18(21(26)29-4)24-30(27,28)17-7-5-16(6-8-17)13-25-15(3)23-19-12-22-10-9-20(19)25/h5-10,12,14,18,24H,11,13H2,1-4H3/t18-/m0/s1.
What are the key properties of methyl (2S)-4-methyl-2-[[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]phenyl]sulfonylamino]pentanoate?
methyl (2S)-4-methyl-2-[[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]phenyl]sulfonylamino]pentanoate has a molecular weight of 430.53 g/mol, XLogP of 2.65, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-4-methyl-2-[[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]phenyl]sulfonylamino]pentanoate is sourced from PubChem (CID 18650904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).