[(2S)-4-methyl-2-[[4-[(2-methyl-1H-imidazo[4,5-c]pyridin-4-yl)methyl]phenyl]sulfonyl-propylamino]pentyl] acetate

C25H34N4O4S — CID 22861068

IUPAC[(2S)-4-methyl-2-[[4-[(2-methyl-1H-imidazo[4,5-c]pyridin-4-yl)methyl]phenyl]sulfonyl-propylamino]pentyl] acetate
SMILESCCCN([C@H](COC(C)=O)CC(C)C)S(=O)(=O)c1ccc(Cc2nccc3[nH]c(C)nc23)cc1
InChIInChI=1S/C25H34N4O4S/c1-6-13-29(21(14-17(2)3)16-33-19(5)30)34(31,32)22-9-7-20(8-10-22)15-24-25-23(11-12-26-24)27-18(4)28-25/h7-12,17,21H,6,13-16H2,1-5H3,(H,27,28)/t21-/m0/s1
InChIKeyDXBAVHSKZPVJOM-NRFANRHFSA-N
MW486.64 g/mol
LogP4.24
Rot. Bonds11

About [(2S)-4-methyl-2-[[4-[(2-methyl-1H-imidazo[4,5-c]pyridin-4-yl)methyl]phenyl]sulfonyl-propylamino]pentyl] acetate

[(2S)-4-methyl-2-[[4-[(2-methyl-1H-imidazo[4,5-c]pyridin-4-yl)methyl]phenyl]sulfonyl-propylamino]pentyl] acetate (PubChem CID 22861068) has the molecular formula C25H34N4O4S and a molecular weight of 486.64 g/mol. Its IUPAC name is [(2S)-4-methyl-2-[[4-[(2-methyl-1H-imidazo[4,5-c]pyridin-4-yl)methyl]phenyl]sulfonyl-propylamino]pentyl] acetate.

Molecular Properties

Compound Name[(2S)-4-methyl-2-[[4-[(2-methyl-1H-imidazo[4,5-c]pyridin-4-yl)methyl]phenyl]sulfonyl-propylamino]pentyl] acetate
PubChem CID22861068
Molecular FormulaC25H34N4O4S
Molecular Weight486.64 g/mol
Exact Mass486.23
IUPAC Name[(2S)-4-methyl-2-[[4-[(2-methyl-1H-imidazo[4,5-c]pyridin-4-yl)methyl]phenyl]sulfonyl-propylamino]pentyl] acetate
SMILESCCCN([C@H](COC(C)=O)CC(C)C)S(=O)(=O)c1ccc(Cc2nccc3[nH]c(C)nc23)cc1
InChIInChI=1S/C25H34N4O4S/c1-6-13-29(21(14-17(2)3)16-33-19(5)30)34(31,32)22-9-7-20(8-10-22)15-24-25-23(11-12-26-24)27-18(4)28-25/h7-12,17,21H,6,13-16H2,1-5H3,(H,27,28)/t21-/m0/s1
InChIKeyDXBAVHSKZPVJOM-NRFANRHFSA-N
XLogP4.24
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.64
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[(2S)-4-methyl-2-[methyl-[4-[(2-methyl-1H-imidazo[4,5-c]pyridin-4-yl)methyl]phenyl]sulfonylamino]pentyl] 2-bromobenzoate
CID 22861034
[(2S)-4-methyl-2-[methyl-[4-[(2-methyl-1H-imidazo[4,5-c]pyridin-4-yl)methyl]phenyl]sulfonylamino]pentyl] 3,4-dimethoxybenzoate
CID 22861040
[(2S)-4-methyl-2-[methyl-[4-[(2-methyl-1H-imidazo[4,5-c]pyridin-4-yl)methyl]phenyl]sulfonylamino]pentyl] 3-chlorobenzoate
CID 22861042
tert-butyl (2S)-2-[methyl-[4-[(2-methyl-1H-imidazo[4,5-c]pyridin-4-yl)methyl]phenyl]sulfonylamino]propanoate
CID 57004123
2-ethoxyethyl (2S)-4-methyl-2-[[4-[(2-methyl-1H-imidazo[4,5-c]pyridin-4-yl)methyl]phenyl]sulfonylamino]pentanoate
CID 18650986
1-[methyl-[4-[(2-methyl-1H-imidazo[4,5-c]pyridin-4-yl)methyl]phenyl]sulfonylamino]pent-4-en-2-yl acetate
CID 22408302
N-methyl-4-[(2-methyl-1H-imidazo[4,5-c]pyridin-4-yl)methyl]-N-[3-methyl-1-(3-methyl-1,2,4-oxadiazol-5-yl)butyl]benzenesulfonamide
CID 22408404
N-(2-methoxy-4-methylpentan-3-yl)-N-methyl-4-[(2-methyl-1H-imidazo[4,5-c]pyridin-4-yl)methyl]benzenesulfonamide
CID 19387815
N-[1-(2-methoxy-3-pyridinyl)-3-methylbutyl]-N-methyl-4-[(2-methyl-1H-imidazo[4,5-c]pyridin-4-yl)methyl]benzenesulfonamide
CID 22408337
ethyl (2S)-4-methyl-2-[5-(2-methyl-1H-imidazo[4,5-c]pyridin-4-yl)pentanoylamino]pentanoate
CID 67835969
2-[2-[4-[[4-(2-chlorophenyl)phenyl]methyl]piperazin-1-yl]ethoxy]ethyl (2S)-4-methyl-2-[methyl-[4-[(2-methyl-1H-imidazo[4,5-c]pyridin-4-yl)methyl]phenyl]sulfonylamino]pentanoate
CID 18659953
ethyl (2S)-2-[3-(2-methyl-1H-imidazo[4,5-c]pyridin-4-yl)propylsulfonylamino]hexanoate
CID 67836192

Frequently Asked Questions

What is the IUPAC name of [(2S)-4-methyl-2-[[4-[(2-methyl-1H-imidazo[4,5-c]pyridin-4-yl)methyl]phenyl]sulfonyl-propylamino]pentyl] acetate?
The IUPAC name of [(2S)-4-methyl-2-[[4-[(2-methyl-1H-imidazo[4,5-c]pyridin-4-yl)methyl]phenyl]sulfonyl-propylamino]pentyl] acetate (CID 22861068) is [(2S)-4-methyl-2-[[4-[(2-methyl-1H-imidazo[4,5-c]pyridin-4-yl)methyl]phenyl]sulfonyl-propylamino]pentyl] acetate.
What is the SMILES notation for [(2S)-4-methyl-2-[[4-[(2-methyl-1H-imidazo[4,5-c]pyridin-4-yl)methyl]phenyl]sulfonyl-propylamino]pentyl] acetate?
The canonical SMILES for [(2S)-4-methyl-2-[[4-[(2-methyl-1H-imidazo[4,5-c]pyridin-4-yl)methyl]phenyl]sulfonyl-propylamino]pentyl] acetate is CCCN([C@H](COC(C)=O)CC(C)C)S(=O)(=O)c1ccc(Cc2nccc3[nH]c(C)nc23)cc1.
What is the InChIKey of [(2S)-4-methyl-2-[[4-[(2-methyl-1H-imidazo[4,5-c]pyridin-4-yl)methyl]phenyl]sulfonyl-propylamino]pentyl] acetate?
The InChIKey is DXBAVHSKZPVJOM-NRFANRHFSA-N. The full InChI is InChI=1S/C25H34N4O4S/c1-6-13-29(21(14-17(2)3)16-33-19(5)30)34(31,32)22-9-7-20(8-10-22)15-24-25-23(11-12-26-24)27-18(4)28-25/h7-12,17,21H,6,13-16H2,1-5H3,(H,27,28)/t21-/m0/s1.
What are the key properties of [(2S)-4-methyl-2-[[4-[(2-methyl-1H-imidazo[4,5-c]pyridin-4-yl)methyl]phenyl]sulfonyl-propylamino]pentyl] acetate?
[(2S)-4-methyl-2-[[4-[(2-methyl-1H-imidazo[4,5-c]pyridin-4-yl)methyl]phenyl]sulfonyl-propylamino]pentyl] acetate has a molecular weight of 486.64 g/mol, XLogP of 4.24, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-4-methyl-2-[[4-[(2-methyl-1H-imidazo[4,5-c]pyridin-4-yl)methyl]phenyl]sulfonyl-propylamino]pentyl] acetate is sourced from PubChem (CID 22861068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).