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

C30H40N2O5 — CID 18944172

IUPAC3-[3-[[2-[[1-(4-cyclohexylbutylamino)-3-hydroxy-1-oxopropan-2-yl]carbamoyl]phenyl]methyl]phenyl]propanoic acid
SMILESO=C(O)CCc1cccc(Cc2ccccc2C(=O)NC(CO)C(=O)NCCCCC2CCCCC2)c1
InChIInChI=1S/C30H40N2O5/c33-21-27(30(37)31-18-7-6-11-22-9-2-1-3-10-22)32-29(36)26-15-5-4-14-25(26)20-24-13-8-12-23(19-24)16-17-28(34)35/h4-5,8,12-15,19,22,27,33H,1-3,6-7,9-11,16-18,20-21H2,(H,31,37)(H,32,36)(H,34,35)
InChIKeyMYIUZBDPISMEBP-UHFFFAOYSA-N
MW508.66 g/mol
LogP4.25
Rot. Bonds14

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

3-[3-[[2-[[1-(4-cyclohexylbutylamino)-3-hydroxy-1-oxopropan-2-yl]carbamoyl]phenyl]methyl]phenyl]propanoic acid (PubChem CID 18944172) has the molecular formula C30H40N2O5 and a molecular weight of 508.66 g/mol. Its IUPAC name is 3-[3-[[2-[[1-(4-cyclohexylbutylamino)-3-hydroxy-1-oxopropan-2-yl]carbamoyl]phenyl]methyl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[3-[[2-[[1-(4-cyclohexylbutylamino)-3-hydroxy-1-oxopropan-2-yl]carbamoyl]phenyl]methyl]phenyl]propanoic acid
PubChem CID18944172
Molecular FormulaC30H40N2O5
Molecular Weight508.66 g/mol
Exact Mass508.29
IUPAC Name3-[3-[[2-[[1-(4-cyclohexylbutylamino)-3-hydroxy-1-oxopropan-2-yl]carbamoyl]phenyl]methyl]phenyl]propanoic acid
SMILESO=C(O)CCc1cccc(Cc2ccccc2C(=O)NC(CO)C(=O)NCCCCC2CCCCC2)c1
InChIInChI=1S/C30H40N2O5/c33-21-27(30(37)31-18-7-6-11-22-9-2-1-3-10-22)32-29(36)26-15-5-4-14-25(26)20-24-13-8-12-23(19-24)16-17-28(34)35/h4-5,8,12-15,19,22,27,33H,1-3,6-7,9-11,16-18,20-21H2,(H,31,37)(H,32,36)(H,34,35)
InChIKeyMYIUZBDPISMEBP-UHFFFAOYSA-N
XLogP4.25
TPSA115.73 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.66
LogP ≤ 54.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

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Related Compounds

methyl 3-[3-[[2-[[1-(4-cyclohexylbutylamino)-3-hydroxy-1-oxopropan-2-yl]carbamoyl]phenyl]methyl]phenyl]propanoate
CID 139618321
2-[2-[[2-[[1-(4-cyclohexylbutylamino)-3-hydroxy-1-oxopropan-2-yl]carbamoyl]phenyl]methyl]phenyl]acetic acid
CID 18944161
(2R)-2-(4-cycloheptylbutanoylamino)-N-(2-phenylethyl)butanediamide
CID 162387399
(4S)-5-(4-cyclohexylbutylamino)-4-[[(2S)-2-(methylcarbamoylamino)-3-(4-phosphonooxyphenyl)propanoyl]amino]-5-oxopentanoic acid
CID 67698713
(2S)-N-(3-cyclopentylpropyl)-2-[(3-phenoxyphenyl)carbamoylamino]-3-phenylpropanamide
CID 58843180
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
(2R)-2,5-diamino-N-[(2S)-4-cyclohexyl-1-oxo-1-(3-phenylpropylamino)butan-2-yl]pentanamide
CID 20662149
3-[4-(4-cyclohexylbutylcarbamoyl)-2-methyl-3-[2-(1,3-oxazol-2-yl)cyclopentyl]phenyl]propanoic acid
CID 67664774
1-[2-(4-cyclohexylbutyl)phenyl]ethanone
CID 102374896
(2S)-2-[[4-[3-(3-cyclohexylpropanoylamino)propyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 54080186
3-[2-[[2-[[1-[2-(4-chlorophenyl)ethylamino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]cyclopentyl]methyl]phenyl]propanoic acid
CID 18944133
(2S)-2-amino-N-(2-cyclohexylethyl)-3-phenylpropanamide
CID 61178134

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[2-[[1-(4-cyclohexylbutylamino)-3-hydroxy-1-oxopropan-2-yl]carbamoyl]phenyl]methyl]phenyl]propanoic acid?
The IUPAC name of 3-[3-[[2-[[1-(4-cyclohexylbutylamino)-3-hydroxy-1-oxopropan-2-yl]carbamoyl]phenyl]methyl]phenyl]propanoic acid (CID 18944172) is 3-[3-[[2-[[1-(4-cyclohexylbutylamino)-3-hydroxy-1-oxopropan-2-yl]carbamoyl]phenyl]methyl]phenyl]propanoic acid.
What is the SMILES notation for 3-[3-[[2-[[1-(4-cyclohexylbutylamino)-3-hydroxy-1-oxopropan-2-yl]carbamoyl]phenyl]methyl]phenyl]propanoic acid?
The canonical SMILES for 3-[3-[[2-[[1-(4-cyclohexylbutylamino)-3-hydroxy-1-oxopropan-2-yl]carbamoyl]phenyl]methyl]phenyl]propanoic acid is O=C(O)CCc1cccc(Cc2ccccc2C(=O)NC(CO)C(=O)NCCCCC2CCCCC2)c1.
What is the InChIKey of 3-[3-[[2-[[1-(4-cyclohexylbutylamino)-3-hydroxy-1-oxopropan-2-yl]carbamoyl]phenyl]methyl]phenyl]propanoic acid?
The InChIKey is MYIUZBDPISMEBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40N2O5/c33-21-27(30(37)31-18-7-6-11-22-9-2-1-3-10-22)32-29(36)26-15-5-4-14-25(26)20-24-13-8-12-23(19-24)16-17-28(34)35/h4-5,8,12-15,19,22,27,33H,1-3,6-7,9-11,16-18,20-21H2,(H,31,37)(H,32,36)(H,34,35).
What are the key properties of 3-[3-[[2-[[1-(4-cyclohexylbutylamino)-3-hydroxy-1-oxopropan-2-yl]carbamoyl]phenyl]methyl]phenyl]propanoic acid?
3-[3-[[2-[[1-(4-cyclohexylbutylamino)-3-hydroxy-1-oxopropan-2-yl]carbamoyl]phenyl]methyl]phenyl]propanoic acid has a molecular weight of 508.66 g/mol, XLogP of 4.25, 14 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[2-[[1-(4-cyclohexylbutylamino)-3-hydroxy-1-oxopropan-2-yl]carbamoyl]phenyl]methyl]phenyl]propanoic acid is sourced from PubChem (CID 18944172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).