ethyl (2S)-2-[(2-ethoxy-2-oxoethyl)-[4-[(2-methyl-2,3-dihydroimidazo[4,5-c]pyridin-1-yl)methyl]phenyl]sulfonylamino]-4-methylpentanoate

C26H36N4O6S — CID 70284362

IUPACethyl (2S)-2-[(2-ethoxy-2-oxoethyl)-[4-[(2-methyl-2,3-dihydroimidazo[4,5-c]pyridin-1-yl)methyl]phenyl]sulfonylamino]-4-methylpentanoate
SMILESCCOC(=O)CN([C@@H](CC(C)C)C(=O)OCC)S(=O)(=O)c1ccc(CN2c3ccncc3NC2C)cc1
InChIInChI=1S/C26H36N4O6S/c1-6-35-25(31)17-30(24(14-18(3)4)26(32)36-7-2)37(33,34)21-10-8-20(9-11-21)16-29-19(5)28-22-15-27-13-12-23(22)29/h8-13,15,18-19,24,28H,6-7,14,16-17H2,1-5H3/t19?,24-/m0/s1
InChIKeyBIFVNNNOTWVUOV-WIIYFNMSSA-N
MW532.66 g/mol
LogP3.39
Rot. Bonds12

About ethyl (2S)-2-[(2-ethoxy-2-oxoethyl)-[4-[(2-methyl-2,3-dihydroimidazo[4,5-c]pyridin-1-yl)methyl]phenyl]sulfonylamino]-4-methylpentanoate

ethyl (2S)-2-[(2-ethoxy-2-oxoethyl)-[4-[(2-methyl-2,3-dihydroimidazo[4,5-c]pyridin-1-yl)methyl]phenyl]sulfonylamino]-4-methylpentanoate (PubChem CID 70284362) has the molecular formula C26H36N4O6S and a molecular weight of 532.66 g/mol. Its IUPAC name is ethyl (2S)-2-[(2-ethoxy-2-oxoethyl)-[4-[(2-methyl-2,3-dihydroimidazo[4,5-c]pyridin-1-yl)methyl]phenyl]sulfonylamino]-4-methylpentanoate.

Molecular Properties

Compound Nameethyl (2S)-2-[(2-ethoxy-2-oxoethyl)-[4-[(2-methyl-2,3-dihydroimidazo[4,5-c]pyridin-1-yl)methyl]phenyl]sulfonylamino]-4-methylpentanoate
PubChem CID70284362
Molecular FormulaC26H36N4O6S
Molecular Weight532.66 g/mol
Exact Mass532.24
IUPAC Nameethyl (2S)-2-[(2-ethoxy-2-oxoethyl)-[4-[(2-methyl-2,3-dihydroimidazo[4,5-c]pyridin-1-yl)methyl]phenyl]sulfonylamino]-4-methylpentanoate
SMILESCCOC(=O)CN([C@@H](CC(C)C)C(=O)OCC)S(=O)(=O)c1ccc(CN2c3ccncc3NC2C)cc1
InChIInChI=1S/C26H36N4O6S/c1-6-35-25(31)17-30(24(14-18(3)4)26(32)36-7-2)37(33,34)21-10-8-20(9-11-21)16-29-19(5)28-22-15-27-13-12-23(22)29/h8-13,15,18-19,24,28H,6-7,14,16-17H2,1-5H3/t19?,24-/m0/s1
InChIKeyBIFVNNNOTWVUOV-WIIYFNMSSA-N
XLogP3.39
TPSA118.14 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.66
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze ethyl (2S)-2-[(2-ethoxy-2-oxoethyl)-[4-[(2-methyl-2,3-dihydroimidazo[4,5-c]pyridin-1-yl)methyl]phenyl]sulfonylamino]-4-methylpentanoate with MolForge

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Related Compounds

ethyl N-[(2S)-1-ethoxy-4-methylpentan-2-yl]-N-[4-[(2-methyl-2,3-dihydroimidazo[4,5-c]pyridin-1-yl)methyl]phenyl]sulfonylcarbamate
CID 67624715
ethyl (2S)-2-[(2-ethoxy-2-oxoethyl)-[4-[(2-methyl-4,5-dihydroimidazo[4,5-c]pyridin-1-yl)methyl]phenyl]sulfonylamino]-4-methylpentanoate
CID 67626204
4-[(2-methyl-2,3-dihydroimidazo[4,5-c]pyridin-1-yl)methyl]-N-[(2R)-4-methyl-1-prop-2-enoxypentan-2-yl]benzenesulfonamide
CID 67624609
ethyl (2S)-4-methyl-2-[[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]phenyl]sulfonyl-[(4-nitrophenyl)methyl]amino]pentanoate
CID 11017302
N-[(2S)-1-ethoxy-3-phenylpropan-2-yl]-4-[(2-methyl-2,3-dihydroimidazo[4,5-c]pyridin-1-yl)methyl]benzenesulfonamide
CID 67625345
5-[[4-[[[(2S)-1-ethoxy-4-methyl-1-oxopentan-2-yl]-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]phenyl]sulfonylamino]methyl]phenyl]diazenyl]-2-hydroxybenzoic acid
CID 135542374
ethyl 2-[(6-chloro-3-pyridinyl)sulfonyl-propan-2-ylamino]acetate
CID 61047092
benzyl (2S)-4-methyl-2-[methyl-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]phenyl]sulfonylamino]pentanoate
CID 18650939
ethyl 2-[benzyl-(4-nitrophenyl)sulfonylamino]-4-methylpentanoate
CID 4154326
ethyl 2-[(3-bromo-4-pyridinyl)-propan-2-ylamino]acetate
CID 104779166
ethyl (2S)-4-methyl-2-[methyl-[4-[(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]sulfonylamino]pentanoate
CID 57119086
ethyl 2-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]acetate
CID 10663093

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[(2-ethoxy-2-oxoethyl)-[4-[(2-methyl-2,3-dihydroimidazo[4,5-c]pyridin-1-yl)methyl]phenyl]sulfonylamino]-4-methylpentanoate?
The IUPAC name of ethyl (2S)-2-[(2-ethoxy-2-oxoethyl)-[4-[(2-methyl-2,3-dihydroimidazo[4,5-c]pyridin-1-yl)methyl]phenyl]sulfonylamino]-4-methylpentanoate (CID 70284362) is ethyl (2S)-2-[(2-ethoxy-2-oxoethyl)-[4-[(2-methyl-2,3-dihydroimidazo[4,5-c]pyridin-1-yl)methyl]phenyl]sulfonylamino]-4-methylpentanoate.
What is the SMILES notation for ethyl (2S)-2-[(2-ethoxy-2-oxoethyl)-[4-[(2-methyl-2,3-dihydroimidazo[4,5-c]pyridin-1-yl)methyl]phenyl]sulfonylamino]-4-methylpentanoate?
The canonical SMILES for ethyl (2S)-2-[(2-ethoxy-2-oxoethyl)-[4-[(2-methyl-2,3-dihydroimidazo[4,5-c]pyridin-1-yl)methyl]phenyl]sulfonylamino]-4-methylpentanoate is CCOC(=O)CN([C@@H](CC(C)C)C(=O)OCC)S(=O)(=O)c1ccc(CN2c3ccncc3NC2C)cc1.
What is the InChIKey of ethyl (2S)-2-[(2-ethoxy-2-oxoethyl)-[4-[(2-methyl-2,3-dihydroimidazo[4,5-c]pyridin-1-yl)methyl]phenyl]sulfonylamino]-4-methylpentanoate?
The InChIKey is BIFVNNNOTWVUOV-WIIYFNMSSA-N. The full InChI is InChI=1S/C26H36N4O6S/c1-6-35-25(31)17-30(24(14-18(3)4)26(32)36-7-2)37(33,34)21-10-8-20(9-11-21)16-29-19(5)28-22-15-27-13-12-23(22)29/h8-13,15,18-19,24,28H,6-7,14,16-17H2,1-5H3/t19?,24-/m0/s1.
What are the key properties of ethyl (2S)-2-[(2-ethoxy-2-oxoethyl)-[4-[(2-methyl-2,3-dihydroimidazo[4,5-c]pyridin-1-yl)methyl]phenyl]sulfonylamino]-4-methylpentanoate?
ethyl (2S)-2-[(2-ethoxy-2-oxoethyl)-[4-[(2-methyl-2,3-dihydroimidazo[4,5-c]pyridin-1-yl)methyl]phenyl]sulfonylamino]-4-methylpentanoate has a molecular weight of 532.66 g/mol, XLogP of 3.39, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[(2-ethoxy-2-oxoethyl)-[4-[(2-methyl-2,3-dihydroimidazo[4,5-c]pyridin-1-yl)methyl]phenyl]sulfonylamino]-4-methylpentanoate is sourced from PubChem (CID 70284362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).