(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

C35H49N7O6 — CID 166455272

IUPAC(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
SMILESCCNC(=O)C(=O)CC[C@H](NC(=O)c1cn(CC(C)C)cn1)C(=O)Nc1cccn(CC(=O)NC23CC4CC(CC(CC)(C4)C2)C3)c1=O
InChIInChI=1S/C35H49N7O6/c1-5-34-13-23-12-24(14-34)16-35(15-23,20-34)40-29(44)19-42-11-7-8-26(33(42)48)39-30(45)25(9-10-28(43)32(47)36-6-2)38-31(46)27-18-41(21-37-27)17-22(3)4/h7-8,11,18,21-25H,5-6,9-10,12-17,19-20H2,1-4H3,(H,36,47)(H,38,46)(H,39,45)(H,40,44)/t23?,24?,25-,34?,35?/m0/s1
InChIKeyNRXYXLNGARKACD-FDHQRVKQSA-N
MW663.82 g/mol
LogP2.79
Rot. Bonds15

About (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

(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 (PubChem CID 166455272) has the molecular formula C35H49N7O6 and a molecular weight of 663.82 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID166455272
Molecular FormulaC35H49N7O6
Molecular Weight663.82 g/mol
Exact Mass663.37
IUPAC Name(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
SMILESCCNC(=O)C(=O)CC[C@H](NC(=O)c1cn(CC(C)C)cn1)C(=O)Nc1cccn(CC(=O)NC23CC4CC(CC(CC)(C4)C2)C3)c1=O
InChIInChI=1S/C35H49N7O6/c1-5-34-13-23-12-24(14-34)16-35(15-23,20-34)40-29(44)19-42-11-7-8-26(33(42)48)39-30(45)25(9-10-28(43)32(47)36-6-2)38-31(46)27-18-41(21-37-27)17-22(3)4/h7-8,11,18,21-25H,5-6,9-10,12-17,19-20H2,1-4H3,(H,36,47)(H,38,46)(H,39,45)(H,40,44)/t23?,24?,25-,34?,35?/m0/s1
InChIKeyNRXYXLNGARKACD-FDHQRVKQSA-N
XLogP2.79
TPSA173.29 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500663.82
LogP ≤ 52.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(2S)-N-[1-[2-(1-adamantylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]-N'-ethyl-2-(1H-imidazole-5-carbonylamino)-5-oxohexanediamide
CID 167291432
N-[1-[2-[[1-(aminomethyl)-3-butyl-5-methylcyclohexyl]amino]-2-oxoethyl]-2-oxo-3-pyridinyl]-N'-ethyl-2-[(1-methylimidazole-4-carbonyl)amino]-5-oxohexanediamide
CID 166455468
(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
(2S)-N-[1-[2-(2-adamantylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]-N'-ethyl-2-(1H-indole-3-carbonylamino)-5-oxohexanediamide
CID 166455337
(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
(5S)-5-[(2,5-dimethylfuran-3-carbonyl)amino]-N-ethyl-2-oxo-N'-[2-oxo-1-[2-oxo-2-(2-tricyclo[3.3.1.03,7]nonanylamino)ethyl]-3-pyridinyl]hexanediamide
CID 167291481
(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
(2S)-N-[1-[2-(7-bicyclo[2.2.1]heptanylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]-N'-ethyl-5-oxo-2-(pyridazine-4-carbonylamino)hexanediamide
CID 167291699
(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
(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
(2S)-N-[1-[2-[(5-acetamido-2-adamantyl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]-N'-ethyl-5-oxo-2-[(5-sulfamoylfuran-3-carbonyl)amino]hexanediamide
CID 166455348
(2S)-N-[1-[2-(1-bicyclo[1.1.1]pentanylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]-N'-cyclohexyl-2-[(3-ethyl-1-benzofuran-2-carbonyl)amino]-5-oxohexanediamide
CID 166455798

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCNC(=O)C(=O)CC[C@H](NC(=O)c1cn(CC(C)C)cn1)C(=O)Nc1cccn(CC(=O)NC23CC4CC(CC(CC)(C4)C2)C3)c1=O.
What is the InChIKey of (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?
The InChIKey is NRXYXLNGARKACD-FDHQRVKQSA-N. The full InChI is InChI=1S/C35H49N7O6/c1-5-34-13-23-12-24(14-34)16-35(15-23,20-34)40-29(44)19-42-11-7-8-26(33(42)48)39-30(45)25(9-10-28(43)32(47)36-6-2)38-31(46)27-18-41(21-37-27)17-22(3)4/h7-8,11,18,21-25H,5-6,9-10,12-17,19-20H2,1-4H3,(H,36,47)(H,38,46)(H,39,45)(H,40,44)/t23?,24?,25-,34?,35?/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 663.82 g/mol, XLogP of 2.79, 15 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 166455272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).