2-[2-[[2-[[1-(4-cyclohexylbutylamino)-3-hydroxy-1-oxopropan-2-yl]carbamoyl]phenyl]methyl]phenyl]acetic acid

C29H38N2O5 — CID 18944161

IUPAC2-[2-[[2-[[1-(4-cyclohexylbutylamino)-3-hydroxy-1-oxopropan-2-yl]carbamoyl]phenyl]methyl]phenyl]acetic acid
SMILESO=C(O)Cc1ccccc1Cc1ccccc1C(=O)NC(CO)C(=O)NCCCCC1CCCCC1
InChIInChI=1S/C29H38N2O5/c32-20-26(29(36)30-17-9-8-12-21-10-2-1-3-11-21)31-28(35)25-16-7-6-15-24(25)18-22-13-4-5-14-23(22)19-27(33)34/h4-7,13-16,21,26,32H,1-3,8-12,17-20H2,(H,30,36)(H,31,35)(H,33,34)
InChIKeyHDVRWLQZMNDWAY-UHFFFAOYSA-N
MW494.63 g/mol
LogP3.86
Rot. Bonds13

About 2-[2-[[2-[[1-(4-cyclohexylbutylamino)-3-hydroxy-1-oxopropan-2-yl]carbamoyl]phenyl]methyl]phenyl]acetic acid

2-[2-[[2-[[1-(4-cyclohexylbutylamino)-3-hydroxy-1-oxopropan-2-yl]carbamoyl]phenyl]methyl]phenyl]acetic acid (PubChem CID 18944161) has the molecular formula C29H38N2O5 and a molecular weight of 494.63 g/mol. Its IUPAC name is 2-[2-[[2-[[1-(4-cyclohexylbutylamino)-3-hydroxy-1-oxopropan-2-yl]carbamoyl]phenyl]methyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[2-[[2-[[1-(4-cyclohexylbutylamino)-3-hydroxy-1-oxopropan-2-yl]carbamoyl]phenyl]methyl]phenyl]acetic acid
PubChem CID18944161
Molecular FormulaC29H38N2O5
Molecular Weight494.63 g/mol
Exact Mass494.28
IUPAC Name2-[2-[[2-[[1-(4-cyclohexylbutylamino)-3-hydroxy-1-oxopropan-2-yl]carbamoyl]phenyl]methyl]phenyl]acetic acid
SMILESO=C(O)Cc1ccccc1Cc1ccccc1C(=O)NC(CO)C(=O)NCCCCC1CCCCC1
InChIInChI=1S/C29H38N2O5/c32-20-26(29(36)30-17-9-8-12-21-10-2-1-3-11-21)31-28(35)25-16-7-6-15-24(25)18-22-13-4-5-14-23(22)19-27(33)34/h4-7,13-16,21,26,32H,1-3,8-12,17-20H2,(H,30,36)(H,31,35)(H,33,34)
InChIKeyHDVRWLQZMNDWAY-UHFFFAOYSA-N
XLogP3.86
TPSA115.73 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.63
LogP ≤ 53.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[2-[[2-[[1-(4-cyclohexylbutylamino)-3-hydroxy-1-oxopropan-2-yl]carbamoyl]phenyl]methyl]phenyl]acetic acid with MolForge

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Related Compounds

3-[3-[[2-[[1-(4-cyclohexylbutylamino)-3-hydroxy-1-oxopropan-2-yl]carbamoyl]phenyl]methyl]phenyl]propanoic acid
CID 18944172
methyl 3-[3-[[2-[[1-(4-cyclohexylbutylamino)-3-hydroxy-1-oxopropan-2-yl]carbamoyl]phenyl]methyl]phenyl]propanoate
CID 139618321
methyl 2-[2-[[(1S,2R,3S,4R)-3-[[(2S)-1-(4-cyclohexylbutylamino)-3-hydroxy-1-oxopropan-2-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]acetate
CID 10256395
2-[2-(aminomethyl)phenyl]-N-(3-cyclopentylpropyl)acetamide
CID 106011679
2-[2-(cyclohexylcarbamoyl)phenyl]acetic acid
CID 114199766
1-[2-(4-cyclohexylbutyl)phenyl]ethanone
CID 102374896
N-(cyclohexylmethyl)-2-[2-(methylamino)ethyl]benzamide
CID 104547420
N-[1-(cyclohexylmethylamino)-3-hydroxy-1-oxopropan-2-yl]-1H-indole-2-carboxamide
CID 3618702
N-[1-(cyanomethylamino)-3-cyclohexyl-1-oxopropan-2-yl]-2-methylsulfanylbenzamide
CID 18421708
(4S)-5-(4-cyclohexylbutylamino)-4-[[(2S)-2-(methylcarbamoylamino)-3-(4-phosphonooxyphenyl)propanoyl]amino]-5-oxopentanoic acid
CID 67698713
N-[(2S)-3-hydroxy-1-[4-[[(2S)-3-hydroxy-2-(pyridine-2-carbonylamino)propanoyl]amino]butylamino]-1-oxopropan-2-yl]pyridine-2-carboxamide
CID 18666428
N-[(2S)-1-(cyclohexylmethylamino)-3-hydroxy-1-oxopropan-2-yl]quinoline-3-carboxamide
CID 6724022

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[2-[[1-(4-cyclohexylbutylamino)-3-hydroxy-1-oxopropan-2-yl]carbamoyl]phenyl]methyl]phenyl]acetic acid?
The IUPAC name of 2-[2-[[2-[[1-(4-cyclohexylbutylamino)-3-hydroxy-1-oxopropan-2-yl]carbamoyl]phenyl]methyl]phenyl]acetic acid (CID 18944161) is 2-[2-[[2-[[1-(4-cyclohexylbutylamino)-3-hydroxy-1-oxopropan-2-yl]carbamoyl]phenyl]methyl]phenyl]acetic acid.
What is the SMILES notation for 2-[2-[[2-[[1-(4-cyclohexylbutylamino)-3-hydroxy-1-oxopropan-2-yl]carbamoyl]phenyl]methyl]phenyl]acetic acid?
The canonical SMILES for 2-[2-[[2-[[1-(4-cyclohexylbutylamino)-3-hydroxy-1-oxopropan-2-yl]carbamoyl]phenyl]methyl]phenyl]acetic acid is O=C(O)Cc1ccccc1Cc1ccccc1C(=O)NC(CO)C(=O)NCCCCC1CCCCC1.
What is the InChIKey of 2-[2-[[2-[[1-(4-cyclohexylbutylamino)-3-hydroxy-1-oxopropan-2-yl]carbamoyl]phenyl]methyl]phenyl]acetic acid?
The InChIKey is HDVRWLQZMNDWAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N2O5/c32-20-26(29(36)30-17-9-8-12-21-10-2-1-3-11-21)31-28(35)25-16-7-6-15-24(25)18-22-13-4-5-14-23(22)19-27(33)34/h4-7,13-16,21,26,32H,1-3,8-12,17-20H2,(H,30,36)(H,31,35)(H,33,34).
What are the key properties of 2-[2-[[2-[[1-(4-cyclohexylbutylamino)-3-hydroxy-1-oxopropan-2-yl]carbamoyl]phenyl]methyl]phenyl]acetic acid?
2-[2-[[2-[[1-(4-cyclohexylbutylamino)-3-hydroxy-1-oxopropan-2-yl]carbamoyl]phenyl]methyl]phenyl]acetic acid has a molecular weight of 494.63 g/mol, XLogP of 3.86, 13 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[2-[[1-(4-cyclohexylbutylamino)-3-hydroxy-1-oxopropan-2-yl]carbamoyl]phenyl]methyl]phenyl]acetic acid is sourced from PubChem (CID 18944161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).