2-[(E)-[4-methyl-2-[[(1R,2S)-2-[(1-methylindole-2-carbonyl)amino]cyclohexanecarbonyl]amino]pentylidene]amino]oxyacetic acid

C25H34N4O5 — CID 58808378

IUPAC2-[(E)-[4-methyl-2-[[(1R,2S)-2-[(1-methylindole-2-carbonyl)amino]cyclohexanecarbonyl]amino]pentylidene]amino]oxyacetic acid
SMILESCC(C)CC(/C=N/OCC(=O)O)NC(=O)[C@@H]1CCCC[C@@H]1NC(=O)c1cc2ccccc2n1C
InChIInChI=1S/C25H34N4O5/c1-16(2)12-18(14-26-34-15-23(30)31)27-24(32)19-9-5-6-10-20(19)28-25(33)22-13-17-8-4-7-11-21(17)29(22)3/h4,7-8,11,13-14,16,18-20H,5-6,9-10,12,15H2,1-3H3,(H,27,32)(H,28,33)(H,30,31)/b26-14+/t18?,19-,20+/m1/s1
InChIKeyAARQFFKBSYFTJK-ZHCWWQIHSA-N
MW470.57 g/mol
LogP3.08
Rot. Bonds10

About 2-[(E)-[4-methyl-2-[[(1R,2S)-2-[(1-methylindole-2-carbonyl)amino]cyclohexanecarbonyl]amino]pentylidene]amino]oxyacetic acid

2-[(E)-[4-methyl-2-[[(1R,2S)-2-[(1-methylindole-2-carbonyl)amino]cyclohexanecarbonyl]amino]pentylidene]amino]oxyacetic acid (PubChem CID 58808378) has the molecular formula C25H34N4O5 and a molecular weight of 470.57 g/mol. Its IUPAC name is 2-[(E)-[4-methyl-2-[[(1R,2S)-2-[(1-methylindole-2-carbonyl)amino]cyclohexanecarbonyl]amino]pentylidene]amino]oxyacetic acid.

Molecular Properties

Compound Name2-[(E)-[4-methyl-2-[[(1R,2S)-2-[(1-methylindole-2-carbonyl)amino]cyclohexanecarbonyl]amino]pentylidene]amino]oxyacetic acid
PubChem CID58808378
Molecular FormulaC25H34N4O5
Molecular Weight470.57 g/mol
Exact Mass470.25
IUPAC Name2-[(E)-[4-methyl-2-[[(1R,2S)-2-[(1-methylindole-2-carbonyl)amino]cyclohexanecarbonyl]amino]pentylidene]amino]oxyacetic acid
SMILESCC(C)CC(/C=N/OCC(=O)O)NC(=O)[C@@H]1CCCC[C@@H]1NC(=O)c1cc2ccccc2n1C
InChIInChI=1S/C25H34N4O5/c1-16(2)12-18(14-26-34-15-23(30)31)27-24(32)19-9-5-6-10-20(19)28-25(33)22-13-17-8-4-7-11-21(17)29(22)3/h4,7-8,11,13-14,16,18-20H,5-6,9-10,12,15H2,1-3H3,(H,27,32)(H,28,33)(H,30,31)/b26-14+/t18?,19-,20+/m1/s1
InChIKeyAARQFFKBSYFTJK-ZHCWWQIHSA-N
XLogP3.08
TPSA122.02 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.57
LogP ≤ 53.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(1S,2R)-2-[(1-hydroxyimino-4-methylpentan-2-yl)carbamoyl]cyclohexyl]-1-methylindole-2-carboxamide
CID 87733242
1-methyl-N-[(1S,2R)-2-[[(2S)-4-methyl-1-oxopentan-2-yl]carbamoyl]cyclohexyl]indole-2-carboxamide
CID 58808286
N-[(1S,2R)-2-[(3-hydrazinylidene-6-methyl-2-oxoheptan-4-yl)carbamoyl]cyclohexyl]-1-methylindole-2-carboxamide
CID 140525731
1-methyl-N-[(1S,2R)-2-[[(2S)-4-methyl-1-(2-methylanilino)pentan-2-yl]carbamoyl]cyclohexyl]indole-2-carboxamide
CID 58808353
1-methyl-N-[(1S,2R)-2-[[4-methyl-1-(4-phenylbutylamino)pentan-2-yl]carbamoyl]cyclohexyl]indole-2-carboxamide
CID 58808390
2-[(1-methylindole-2-carbonyl)amino]cycloheptane-1-carboxylic acid
CID 23510298
N-[2-[(1-cyano-2-phenylethyl)carbamoyl]cyclohexyl]-1-methylindole-2-carboxamide
CID 23510236
N-[(1S,2R)-2-(2-hydroxyethylcarbamoyl)cyclohexyl]-1-methylindole-2-carboxamide
CID 58808394
N-[(1S,2R)-2-[(1-cyano-2-piperidin-4-ylethyl)carbamoyl]cyclohexyl]-1-methylindole-2-carboxamide;hydrochloride
CID 86591896
N-[(1S,2R)-2-[[1-cyano-3-[(S)-methylsulfinyl]propyl]carbamoyl]cyclohexyl]-1-methylindole-2-carboxamide
CID 91485427
N-[(1S,2R)-2-[2-(benzenesulfonamido)ethylcarbamoyl]cyclohexyl]-1-methylindole-2-carboxamide
CID 58808296
N-[(1S,2R)-2-[[(2R)-2-hydroxypropyl]carbamoyl]cyclohexyl]-1-methylindole-2-carboxamide;1-methyl-N-[(1S,2R)-2-(2-oxopropylcarbamoyl)cyclohexyl]indole-2-carboxamide
CID 161137068

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-[4-methyl-2-[[(1R,2S)-2-[(1-methylindole-2-carbonyl)amino]cyclohexanecarbonyl]amino]pentylidene]amino]oxyacetic acid?
The IUPAC name of 2-[(E)-[4-methyl-2-[[(1R,2S)-2-[(1-methylindole-2-carbonyl)amino]cyclohexanecarbonyl]amino]pentylidene]amino]oxyacetic acid (CID 58808378) is 2-[(E)-[4-methyl-2-[[(1R,2S)-2-[(1-methylindole-2-carbonyl)amino]cyclohexanecarbonyl]amino]pentylidene]amino]oxyacetic acid.
What is the SMILES notation for 2-[(E)-[4-methyl-2-[[(1R,2S)-2-[(1-methylindole-2-carbonyl)amino]cyclohexanecarbonyl]amino]pentylidene]amino]oxyacetic acid?
The canonical SMILES for 2-[(E)-[4-methyl-2-[[(1R,2S)-2-[(1-methylindole-2-carbonyl)amino]cyclohexanecarbonyl]amino]pentylidene]amino]oxyacetic acid is CC(C)CC(/C=N/OCC(=O)O)NC(=O)[C@@H]1CCCC[C@@H]1NC(=O)c1cc2ccccc2n1C.
What is the InChIKey of 2-[(E)-[4-methyl-2-[[(1R,2S)-2-[(1-methylindole-2-carbonyl)amino]cyclohexanecarbonyl]amino]pentylidene]amino]oxyacetic acid?
The InChIKey is AARQFFKBSYFTJK-ZHCWWQIHSA-N. The full InChI is InChI=1S/C25H34N4O5/c1-16(2)12-18(14-26-34-15-23(30)31)27-24(32)19-9-5-6-10-20(19)28-25(33)22-13-17-8-4-7-11-21(17)29(22)3/h4,7-8,11,13-14,16,18-20H,5-6,9-10,12,15H2,1-3H3,(H,27,32)(H,28,33)(H,30,31)/b26-14+/t18?,19-,20+/m1/s1.
What are the key properties of 2-[(E)-[4-methyl-2-[[(1R,2S)-2-[(1-methylindole-2-carbonyl)amino]cyclohexanecarbonyl]amino]pentylidene]amino]oxyacetic acid?
2-[(E)-[4-methyl-2-[[(1R,2S)-2-[(1-methylindole-2-carbonyl)amino]cyclohexanecarbonyl]amino]pentylidene]amino]oxyacetic acid has a molecular weight of 470.57 g/mol, XLogP of 3.08, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-[4-methyl-2-[[(1R,2S)-2-[(1-methylindole-2-carbonyl)amino]cyclohexanecarbonyl]amino]pentylidene]amino]oxyacetic acid is sourced from PubChem (CID 58808378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).