ethyl (2S)-4-methyl-2-[[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]phenyl]sulfonyl-[(4-nitrophenyl)methyl]amino]pentanoate

C29H33N5O6S — CID 11017302

IUPACethyl (2S)-4-methyl-2-[[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]phenyl]sulfonyl-[(4-nitrophenyl)methyl]amino]pentanoate
SMILESCCOC(=O)[C@H](CC(C)C)N(Cc1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccc(Cn2c(C)nc3cnccc32)cc1
InChIInChI=1S/C29H33N5O6S/c1-5-40-29(35)28(16-20(2)3)33(19-23-6-10-24(11-7-23)34(36)37)41(38,39)25-12-8-22(9-13-25)18-32-21(4)31-26-17-30-15-14-27(26)32/h6-15,17,20,28H,5,16,18-19H2,1-4H3/t28-/m0/s1
InChIKeyKDXSGJKFKQLSSC-NDEPHWFRSA-N
MW579.68 g/mol
LogP4.86
Rot. Bonds12

About ethyl (2S)-4-methyl-2-[[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]phenyl]sulfonyl-[(4-nitrophenyl)methyl]amino]pentanoate

ethyl (2S)-4-methyl-2-[[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]phenyl]sulfonyl-[(4-nitrophenyl)methyl]amino]pentanoate (PubChem CID 11017302) has the molecular formula C29H33N5O6S and a molecular weight of 579.68 g/mol. Its IUPAC name is ethyl (2S)-4-methyl-2-[[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]phenyl]sulfonyl-[(4-nitrophenyl)methyl]amino]pentanoate.

Molecular Properties

Compound Nameethyl (2S)-4-methyl-2-[[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]phenyl]sulfonyl-[(4-nitrophenyl)methyl]amino]pentanoate
PubChem CID11017302
Molecular FormulaC29H33N5O6S
Molecular Weight579.68 g/mol
Exact Mass579.22
IUPAC Nameethyl (2S)-4-methyl-2-[[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]phenyl]sulfonyl-[(4-nitrophenyl)methyl]amino]pentanoate
SMILESCCOC(=O)[C@H](CC(C)C)N(Cc1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccc(Cn2c(C)nc3cnccc32)cc1
InChIInChI=1S/C29H33N5O6S/c1-5-40-29(35)28(16-20(2)3)33(19-23-6-10-24(11-7-23)34(36)37)41(38,39)25-12-8-22(9-13-25)18-32-21(4)31-26-17-30-15-14-27(26)32/h6-15,17,20,28H,5,16,18-19H2,1-4H3/t28-/m0/s1
InChIKeyKDXSGJKFKQLSSC-NDEPHWFRSA-N
XLogP4.86
TPSA137.53 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.68
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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-[benzyl-(4-nitrophenyl)sulfonylamino]-4-methylpentanoate
CID 4154326
benzyl (2S)-4-methyl-2-[methyl-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]phenyl]sulfonylamino]pentanoate
CID 18650939
N-methyl-4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]-N-[3-methyl-1-(5-propyl-1,3,4-oxadiazol-2-yl)butyl]benzenesulfonamide
CID 70346332
N-methyl-4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]-N-(3-methyl-1-pyridin-2-ylbutyl)benzenesulfonamide
CID 70345647
N-[(2S)-1-methoxy-3-methylpentan-2-yl]-N-methyl-4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]benzenesulfonamide
CID 67626291
(2S)-2-[methyl-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]phenyl]sulfonylamino]-3-phenylpropanoic acid
CID 67745353
N-[1-(ethoxymethoxy)-4-methylpentan-2-yl]-4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]benzenesulfonamide
CID 67626297
(2S)-N-[(4-aminophenyl)methyl]-4-methyl-2-[[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]phenyl]sulfonylamino]pentanamide
CID 10907446
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
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
ethyl 2-[benzyl-(4-nitrophenyl)sulfonylamino]-3-methylpentanoate
CID 4184123

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-4-methyl-2-[[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]phenyl]sulfonyl-[(4-nitrophenyl)methyl]amino]pentanoate?
The IUPAC name of ethyl (2S)-4-methyl-2-[[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]phenyl]sulfonyl-[(4-nitrophenyl)methyl]amino]pentanoate (CID 11017302) is ethyl (2S)-4-methyl-2-[[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]phenyl]sulfonyl-[(4-nitrophenyl)methyl]amino]pentanoate.
What is the SMILES notation for ethyl (2S)-4-methyl-2-[[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]phenyl]sulfonyl-[(4-nitrophenyl)methyl]amino]pentanoate?
The canonical SMILES for ethyl (2S)-4-methyl-2-[[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]phenyl]sulfonyl-[(4-nitrophenyl)methyl]amino]pentanoate is CCOC(=O)[C@H](CC(C)C)N(Cc1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccc(Cn2c(C)nc3cnccc32)cc1.
What is the InChIKey of ethyl (2S)-4-methyl-2-[[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]phenyl]sulfonyl-[(4-nitrophenyl)methyl]amino]pentanoate?
The InChIKey is KDXSGJKFKQLSSC-NDEPHWFRSA-N. The full InChI is InChI=1S/C29H33N5O6S/c1-5-40-29(35)28(16-20(2)3)33(19-23-6-10-24(11-7-23)34(36)37)41(38,39)25-12-8-22(9-13-25)18-32-21(4)31-26-17-30-15-14-27(26)32/h6-15,17,20,28H,5,16,18-19H2,1-4H3/t28-/m0/s1.
What are the key properties of ethyl (2S)-4-methyl-2-[[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]phenyl]sulfonyl-[(4-nitrophenyl)methyl]amino]pentanoate?
ethyl (2S)-4-methyl-2-[[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]phenyl]sulfonyl-[(4-nitrophenyl)methyl]amino]pentanoate has a molecular weight of 579.68 g/mol, XLogP of 4.86, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-4-methyl-2-[[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]phenyl]sulfonyl-[(4-nitrophenyl)methyl]amino]pentanoate is sourced from PubChem (CID 11017302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).