(E)-2-[(2,3-dimethylimidazole-4-carbonyl)amino]-N'-ethyl-N-[1-[2-[(3-methyl-1-adamantyl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]-5-oxohex-2-enediamide

C32H41N7O6 — CID 168932471

IUPAC(E)-2-[(2,3-dimethylimidazole-4-carbonyl)amino]-N'-ethyl-N-[1-[2-[(3-methyl-1-adamantyl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]-5-oxohex-2-enediamide
SMILESCCNC(=O)C(=O)C/C=C(/NC(=O)c1cnc(C)n1C)C(=O)Nc1cccn(CC(=O)NC23CC4CC(CC(C)(C4)C2)C3)c1=O
InChIInChI=1S/C32H41N7O6/c1-5-33-29(44)25(40)9-8-22(35-28(43)24-16-34-19(2)38(24)4)27(42)36-23-7-6-10-39(30(23)45)17-26(41)37-32-14-20-11-21(15-32)13-31(3,12-20)18-32/h6-8,10,16,20-21H,5,9,11-15,17-18H2,1-4H3,(H,33,44)(H,35,43)(H,36,42)(H,37,41)/b22-8+
InChIKeyMNMGOXRWUBFZMQ-GZIVZEMBSA-N
MW619.72 g/mol
LogP1.71
Rot. Bonds11

About (E)-2-[(2,3-dimethylimidazole-4-carbonyl)amino]-N'-ethyl-N-[1-[2-[(3-methyl-1-adamantyl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]-5-oxohex-2-enediamide

(E)-2-[(2,3-dimethylimidazole-4-carbonyl)amino]-N'-ethyl-N-[1-[2-[(3-methyl-1-adamantyl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]-5-oxohex-2-enediamide (PubChem CID 168932471) has the molecular formula C32H41N7O6 and a molecular weight of 619.72 g/mol. Its IUPAC name is (E)-2-[(2,3-dimethylimidazole-4-carbonyl)amino]-N'-ethyl-N-[1-[2-[(3-methyl-1-adamantyl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]-5-oxohex-2-enediamide.

Molecular Properties

Compound Name(E)-2-[(2,3-dimethylimidazole-4-carbonyl)amino]-N'-ethyl-N-[1-[2-[(3-methyl-1-adamantyl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]-5-oxohex-2-enediamide
PubChem CID168932471
Molecular FormulaC32H41N7O6
Molecular Weight619.72 g/mol
Exact Mass619.31
IUPAC Name(E)-2-[(2,3-dimethylimidazole-4-carbonyl)amino]-N'-ethyl-N-[1-[2-[(3-methyl-1-adamantyl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]-5-oxohex-2-enediamide
SMILESCCNC(=O)C(=O)C/C=C(/NC(=O)c1cnc(C)n1C)C(=O)Nc1cccn(CC(=O)NC23CC4CC(CC(C)(C4)C2)C3)c1=O
InChIInChI=1S/C32H41N7O6/c1-5-33-29(44)25(40)9-8-22(35-28(43)24-16-34-19(2)38(24)4)27(42)36-23-7-6-10-39(30(23)45)17-26(41)37-32-14-20-11-21(15-32)13-31(3,12-20)18-32/h6-8,10,16,20-21H,5,9,11-15,17-18H2,1-4H3,(H,33,44)(H,35,43)(H,36,42)(H,37,41)/b22-8+
InChIKeyMNMGOXRWUBFZMQ-GZIVZEMBSA-N
XLogP1.71
TPSA173.29 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500619.72
LogP ≤ 51.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-2-[(2,3-dimethylimidazole-4-carbonyl)amino]-N'-ethyl-N-[1-[2-[(3-methyl-1-adamantyl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]-5-oxohex-2-enediamide with MolForge

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Related Compounds

(2S)-N'-ethyl-N-[1-[2-[(3-ethyl-1-adamantyl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]-2-[[1-(2-methylpropyl)imidazole-4-carbonyl]amino]-5-oxohexanediamide
CID 166455272
(2S)-N-[1-[2-(1-adamantylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]-N'-ethyl-2-(1H-imidazole-5-carbonylamino)-5-oxohexanediamide
CID 167291432
(5S)-N-ethyl-5-[(3-methylimidazole-4-carbonyl)amino]-2-oxo-N'-[2-oxo-1-[2-oxo-2-[(3,4,5,7-tetramethyl-1-adamantyl)amino]ethyl]-3-pyridinyl]hexanediamide
CID 168932488
(5S)-N-ethyl-2-hydroxy-N'-[1-[2-[(3-methyl-1-bicyclo[3.3.1]nonanyl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]-5-[(3-methylimidazole-4-carbonyl)amino]hexanediamide
CID 168932459
(E)-N-[1-[2-(2-adamantylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]-2-(1-benzofuran-2-carbonylamino)-5-oxohex-2-enediamide
CID 177147175
(2S)-N-[1-[2-(2-adamantylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]-N'-ethyl-2-[[4-methyl-2-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]-5-oxohexanediamide
CID 166455269
methyl (E,6S)-6-[(2,5-dichlorothiophene-3-carbonyl)amino]-7-oxo-7-[[2-oxo-1-[2-oxo-2-[(3,3,7,7-tetramethyl-1-bicyclo[3.3.1]nonanyl)amino]ethyl]-3-pyridinyl]amino]hept-2-enoate
CID 167290766
N-(1-adamantyl)-2-(3-amino-2-oxo-1-pyridinyl)acetamide
CID 167291364
N-[(E,2S)-7-hydroxy-7-methoxy-1-oxo-1-[[2-oxo-1-[2-oxo-2-[(3,5,7-trimethyl-1-adamantyl)amino]ethyl]-3-pyridinyl]amino]hept-5-en-2-yl]-3-methylimidazole-4-carboxamide
CID 170188454
(5S)-N-ethyl-2-hydroxy-N'-[1-[2-[(5-methyl-2-adamantyl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]-5-[[(3R)-morpholine-3-carbonyl]amino]hexanediamide
CID 167291386
ethyl (2E,5E)-7-[[1-[2-(2-adamantylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-6-[(3-methyl-1-benzofuran-2-carbonyl)amino]-7-oxohepta-2,5-dienoate
CID 168932443
(5S)-N-ethyl-5-[(1-ethylindole-2-carbonyl)amino]-N'-[1-[2-[[(2S)-2-methyl-1-bicyclo[1.1.1]pentanyl]amino]-2-oxoethyl]-2-oxo-3-pyridinyl]-2-oxohexanediamide
CID 166455266

Frequently Asked Questions

What is the IUPAC name of (E)-2-[(2,3-dimethylimidazole-4-carbonyl)amino]-N'-ethyl-N-[1-[2-[(3-methyl-1-adamantyl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]-5-oxohex-2-enediamide?
The IUPAC name of (E)-2-[(2,3-dimethylimidazole-4-carbonyl)amino]-N'-ethyl-N-[1-[2-[(3-methyl-1-adamantyl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]-5-oxohex-2-enediamide (CID 168932471) is (E)-2-[(2,3-dimethylimidazole-4-carbonyl)amino]-N'-ethyl-N-[1-[2-[(3-methyl-1-adamantyl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]-5-oxohex-2-enediamide.
What is the SMILES notation for (E)-2-[(2,3-dimethylimidazole-4-carbonyl)amino]-N'-ethyl-N-[1-[2-[(3-methyl-1-adamantyl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]-5-oxohex-2-enediamide?
The canonical SMILES for (E)-2-[(2,3-dimethylimidazole-4-carbonyl)amino]-N'-ethyl-N-[1-[2-[(3-methyl-1-adamantyl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]-5-oxohex-2-enediamide is CCNC(=O)C(=O)C/C=C(/NC(=O)c1cnc(C)n1C)C(=O)Nc1cccn(CC(=O)NC23CC4CC(CC(C)(C4)C2)C3)c1=O.
What is the InChIKey of (E)-2-[(2,3-dimethylimidazole-4-carbonyl)amino]-N'-ethyl-N-[1-[2-[(3-methyl-1-adamantyl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]-5-oxohex-2-enediamide?
The InChIKey is MNMGOXRWUBFZMQ-GZIVZEMBSA-N. The full InChI is InChI=1S/C32H41N7O6/c1-5-33-29(44)25(40)9-8-22(35-28(43)24-16-34-19(2)38(24)4)27(42)36-23-7-6-10-39(30(23)45)17-26(41)37-32-14-20-11-21(15-32)13-31(3,12-20)18-32/h6-8,10,16,20-21H,5,9,11-15,17-18H2,1-4H3,(H,33,44)(H,35,43)(H,36,42)(H,37,41)/b22-8+.
What are the key properties of (E)-2-[(2,3-dimethylimidazole-4-carbonyl)amino]-N'-ethyl-N-[1-[2-[(3-methyl-1-adamantyl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]-5-oxohex-2-enediamide?
(E)-2-[(2,3-dimethylimidazole-4-carbonyl)amino]-N'-ethyl-N-[1-[2-[(3-methyl-1-adamantyl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]-5-oxohex-2-enediamide has a molecular weight of 619.72 g/mol, XLogP of 1.71, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[(2,3-dimethylimidazole-4-carbonyl)amino]-N'-ethyl-N-[1-[2-[(3-methyl-1-adamantyl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]-5-oxohex-2-enediamide is sourced from PubChem (CID 168932471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).