[3-[2-[cyclohexyl-[7-(pyridin-4-ylcarbamoylamino)heptanoyl]amino]oxyethyl-methylcarbamoyl]phenyl]carbamic acid

C30H42N6O6 — CID 174167014

IUPAC[3-[2-[cyclohexyl-[7-(pyridin-4-ylcarbamoylamino)heptanoyl]amino]oxyethyl-methylcarbamoyl]phenyl]carbamic acid
SMILESCN(CCON(C(=O)CCCCCCNC(=O)Nc1ccncc1)C1CCCCC1)C(=O)c1cccc(NC(=O)O)c1
InChIInChI=1S/C30H42N6O6/c1-35(28(38)23-10-9-11-25(22-23)34-30(40)41)20-21-42-36(26-12-5-4-6-13-26)27(37)14-7-2-3-8-17-32-29(39)33-24-15-18-31-19-16-24/h9-11,15-16,18-19,22,26,34H,2-8,12-14,17,20-21H2,1H3,(H,40,41)(H2,31,32,33,39)
InChIKeyIFDHYFYISIGLNG-UHFFFAOYSA-N
MW582.70 g/mol
LogP5.11
Rot. Bonds15

About [3-[2-[cyclohexyl-[7-(pyridin-4-ylcarbamoylamino)heptanoyl]amino]oxyethyl-methylcarbamoyl]phenyl]carbamic acid

[3-[2-[cyclohexyl-[7-(pyridin-4-ylcarbamoylamino)heptanoyl]amino]oxyethyl-methylcarbamoyl]phenyl]carbamic acid (PubChem CID 174167014) has the molecular formula C30H42N6O6 and a molecular weight of 582.70 g/mol. Its IUPAC name is [3-[2-[cyclohexyl-[7-(pyridin-4-ylcarbamoylamino)heptanoyl]amino]oxyethyl-methylcarbamoyl]phenyl]carbamic acid.

Molecular Properties

Compound Name[3-[2-[cyclohexyl-[7-(pyridin-4-ylcarbamoylamino)heptanoyl]amino]oxyethyl-methylcarbamoyl]phenyl]carbamic acid
PubChem CID174167014
Molecular FormulaC30H42N6O6
Molecular Weight582.70 g/mol
Exact Mass582.32
IUPAC Name[3-[2-[cyclohexyl-[7-(pyridin-4-ylcarbamoylamino)heptanoyl]amino]oxyethyl-methylcarbamoyl]phenyl]carbamic acid
SMILESCN(CCON(C(=O)CCCCCCNC(=O)Nc1ccncc1)C1CCCCC1)C(=O)c1cccc(NC(=O)O)c1
InChIInChI=1S/C30H42N6O6/c1-35(28(38)23-10-9-11-25(22-23)34-30(40)41)20-21-42-36(26-12-5-4-6-13-26)27(37)14-7-2-3-8-17-32-29(39)33-24-15-18-31-19-16-24/h9-11,15-16,18-19,22,26,34H,2-8,12-14,17,20-21H2,1H3,(H,40,41)(H2,31,32,33,39)
InChIKeyIFDHYFYISIGLNG-UHFFFAOYSA-N
XLogP5.11
TPSA153.20 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.70
LogP ≤ 55.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-[(3-methoxycarbonylphenyl)carbamoylamino]pentanoic acid
CID 58757430
3-[6-(cyclohexylcarbamoylamino)hexanoylamino]benzoic acid
CID 119219607
1-(3-acetylphenyl)-3-(5-hydroxypentyl)urea
CID 107302725
1-(3-cyclohexyloxypropyl)-3-[3-(pyrrolidine-1-carbonyl)phenyl]urea
CID 55697566
3-(cyclopropanecarbonylamino)-N-methyl-N-[2-(2-methylphenoxy)ethyl]benzamide
CID 31670360
N-[5-[cyclohexyl(methyl)amino]pentyl]pyridine-3-carboxamide
CID 110442853
N-methyl-3-[2-[(1S,2S)-2-methylcyclohexyl]oxyethylcarbamoylamino]-N-phenylbenzamide
CID 52519000
3-(cyclohexanecarbonylamino)-N-[3-(4-fluorophenoxy)propyl]-N-methylbenzamide
CID 46443051
3-(2-methoxyethylcarbamoylamino)-N,N-dimethylbenzamide
CID 47201886
N-cyclohexyl-N-methyl-2-(phenylcarbamoylamino)acetamide
CID 34249185
methyl 4-[[3-(cyclopropanecarbonylamino)benzoyl]-methylamino]butanoate
CID 39491124
N-[2-(3,5-dimethylphenoxy)ethyl]-N-methyl-3-(propan-2-ylcarbamoylamino)benzamide
CID 55650177

Frequently Asked Questions

What is the IUPAC name of [3-[2-[cyclohexyl-[7-(pyridin-4-ylcarbamoylamino)heptanoyl]amino]oxyethyl-methylcarbamoyl]phenyl]carbamic acid?
The IUPAC name of [3-[2-[cyclohexyl-[7-(pyridin-4-ylcarbamoylamino)heptanoyl]amino]oxyethyl-methylcarbamoyl]phenyl]carbamic acid (CID 174167014) is [3-[2-[cyclohexyl-[7-(pyridin-4-ylcarbamoylamino)heptanoyl]amino]oxyethyl-methylcarbamoyl]phenyl]carbamic acid.
What is the SMILES notation for [3-[2-[cyclohexyl-[7-(pyridin-4-ylcarbamoylamino)heptanoyl]amino]oxyethyl-methylcarbamoyl]phenyl]carbamic acid?
The canonical SMILES for [3-[2-[cyclohexyl-[7-(pyridin-4-ylcarbamoylamino)heptanoyl]amino]oxyethyl-methylcarbamoyl]phenyl]carbamic acid is CN(CCON(C(=O)CCCCCCNC(=O)Nc1ccncc1)C1CCCCC1)C(=O)c1cccc(NC(=O)O)c1.
What is the InChIKey of [3-[2-[cyclohexyl-[7-(pyridin-4-ylcarbamoylamino)heptanoyl]amino]oxyethyl-methylcarbamoyl]phenyl]carbamic acid?
The InChIKey is IFDHYFYISIGLNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42N6O6/c1-35(28(38)23-10-9-11-25(22-23)34-30(40)41)20-21-42-36(26-12-5-4-6-13-26)27(37)14-7-2-3-8-17-32-29(39)33-24-15-18-31-19-16-24/h9-11,15-16,18-19,22,26,34H,2-8,12-14,17,20-21H2,1H3,(H,40,41)(H2,31,32,33,39).
What are the key properties of [3-[2-[cyclohexyl-[7-(pyridin-4-ylcarbamoylamino)heptanoyl]amino]oxyethyl-methylcarbamoyl]phenyl]carbamic acid?
[3-[2-[cyclohexyl-[7-(pyridin-4-ylcarbamoylamino)heptanoyl]amino]oxyethyl-methylcarbamoyl]phenyl]carbamic acid has a molecular weight of 582.70 g/mol, XLogP of 5.11, 15 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-[cyclohexyl-[7-(pyridin-4-ylcarbamoylamino)heptanoyl]amino]oxyethyl-methylcarbamoyl]phenyl]carbamic acid is sourced from PubChem (CID 174167014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).