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

C28H32N4O4S — CID 18650939

IUPACbenzyl (2S)-4-methyl-2-[methyl-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]phenyl]sulfonylamino]pentanoate
SMILESCc1nc2cnccc2n1Cc1ccc(S(=O)(=O)N(C)[C@@H](CC(C)C)C(=O)OCc2ccccc2)cc1
InChIInChI=1S/C28H32N4O4S/c1-20(2)16-27(28(33)36-19-23-8-6-5-7-9-23)31(4)37(34,35)24-12-10-22(11-13-24)18-32-21(3)30-25-17-29-15-14-26(25)32/h5-15,17,20,27H,16,18-19H2,1-4H3/t27-/m0/s1
InChIKeyAFJBIGQKRAJQEI-MHZLTWQESA-N
MW520.66 g/mol
LogP4.57
Rot. Bonds10

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

benzyl (2S)-4-methyl-2-[methyl-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]phenyl]sulfonylamino]pentanoate (PubChem CID 18650939) has the molecular formula C28H32N4O4S and a molecular weight of 520.66 g/mol. Its IUPAC name is benzyl (2S)-4-methyl-2-[methyl-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]phenyl]sulfonylamino]pentanoate.

Molecular Properties

Compound Namebenzyl (2S)-4-methyl-2-[methyl-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]phenyl]sulfonylamino]pentanoate
PubChem CID18650939
Molecular FormulaC28H32N4O4S
Molecular Weight520.66 g/mol
Exact Mass520.21
IUPAC Namebenzyl (2S)-4-methyl-2-[methyl-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]phenyl]sulfonylamino]pentanoate
SMILESCc1nc2cnccc2n1Cc1ccc(S(=O)(=O)N(C)[C@@H](CC(C)C)C(=O)OCc2ccccc2)cc1
InChIInChI=1S/C28H32N4O4S/c1-20(2)16-27(28(33)36-19-23-8-6-5-7-9-23)31(4)37(34,35)24-12-10-22(11-13-24)18-32-21(3)30-25-17-29-15-14-26(25)32/h5-15,17,20,27H,16,18-19H2,1-4H3/t27-/m0/s1
InChIKeyAFJBIGQKRAJQEI-MHZLTWQESA-N
XLogP4.57
TPSA94.39 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.66
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-4-methyl-2-[methyl-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]phenyl]sulfonylamino]pentanoate?
The IUPAC name of benzyl (2S)-4-methyl-2-[methyl-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]phenyl]sulfonylamino]pentanoate (CID 18650939) is benzyl (2S)-4-methyl-2-[methyl-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]phenyl]sulfonylamino]pentanoate.
What is the SMILES notation for benzyl (2S)-4-methyl-2-[methyl-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]phenyl]sulfonylamino]pentanoate?
The canonical SMILES for benzyl (2S)-4-methyl-2-[methyl-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]phenyl]sulfonylamino]pentanoate is Cc1nc2cnccc2n1Cc1ccc(S(=O)(=O)N(C)[C@@H](CC(C)C)C(=O)OCc2ccccc2)cc1.
What is the InChIKey of benzyl (2S)-4-methyl-2-[methyl-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]phenyl]sulfonylamino]pentanoate?
The InChIKey is AFJBIGQKRAJQEI-MHZLTWQESA-N. The full InChI is InChI=1S/C28H32N4O4S/c1-20(2)16-27(28(33)36-19-23-8-6-5-7-9-23)31(4)37(34,35)24-12-10-22(11-13-24)18-32-21(3)30-25-17-29-15-14-26(25)32/h5-15,17,20,27H,16,18-19H2,1-4H3/t27-/m0/s1.
What are the key properties of benzyl (2S)-4-methyl-2-[methyl-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]phenyl]sulfonylamino]pentanoate?
benzyl (2S)-4-methyl-2-[methyl-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]phenyl]sulfonylamino]pentanoate has a molecular weight of 520.66 g/mol, XLogP of 4.57, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-4-methyl-2-[methyl-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]phenyl]sulfonylamino]pentanoate is sourced from PubChem (CID 18650939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).