5-[[(2S)-1-(heptylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclohexane-1,3-dicarboxylic acid

C25H36N2O6 — CID 143048112

IUPAC5-[[(2S)-1-(heptylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclohexane-1,3-dicarboxylic acid
SMILESCCCCCCCNC(=O)[C@H](Cc1ccccc1)NC(=O)C1CC(C(=O)O)CC(C(=O)O)C1
InChIInChI=1S/C25H36N2O6/c1-2-3-4-5-9-12-26-23(29)21(13-17-10-7-6-8-11-17)27-22(28)18-14-19(24(30)31)16-20(15-18)25(32)33/h6-8,10-11,18-21H,2-5,9,12-16H2,1H3,(H,26,29)(H,27,28)(H,30,31)(H,32,33)/t18?,19?,20?,21-/m0/s1
InChIKeyJEQRHFQJFYLDDM-FNNAPWSISA-N
MW460.57 g/mol
LogP3.00
Rot. Bonds13

About 5-[[(2S)-1-(heptylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclohexane-1,3-dicarboxylic acid

5-[[(2S)-1-(heptylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclohexane-1,3-dicarboxylic acid (PubChem CID 143048112) has the molecular formula C25H36N2O6 and a molecular weight of 460.57 g/mol. Its IUPAC name is 5-[[(2S)-1-(heptylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclohexane-1,3-dicarboxylic acid.

Molecular Properties

Compound Name5-[[(2S)-1-(heptylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclohexane-1,3-dicarboxylic acid
PubChem CID143048112
Molecular FormulaC25H36N2O6
Molecular Weight460.57 g/mol
Exact Mass460.26
IUPAC Name5-[[(2S)-1-(heptylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclohexane-1,3-dicarboxylic acid
SMILESCCCCCCCNC(=O)[C@H](Cc1ccccc1)NC(=O)C1CC(C(=O)O)CC(C(=O)O)C1
InChIInChI=1S/C25H36N2O6/c1-2-3-4-5-9-12-26-23(29)21(13-17-10-7-6-8-11-17)27-22(28)18-14-19(24(30)31)16-20(15-18)25(32)33/h6-8,10-11,18-21H,2-5,9,12-16H2,1H3,(H,26,29)(H,27,28)(H,30,31)(H,32,33)/t18?,19?,20?,21-/m0/s1
InChIKeyJEQRHFQJFYLDDM-FNNAPWSISA-N
XLogP3.00
TPSA132.80 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.57
LogP ≤ 53.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

octyl 2-[[3-[(1-octoxy-1-oxo-3-phenylpropan-2-yl)carbamoyl]-5-[[(2S)-1-octoxy-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclohexanecarbonyl]amino]-3-phenylpropanoate
CID 59129614
(2S)-2-acetamido-N-hexadecyl-3-phenylpropanamide
CID 101010140
(2S)-2-(dodecylcarbamoylamino)-N-[6-[[(2S)-2-(dodecylcarbamoylamino)-3-phenylpropanoyl]amino]hexyl]-3-phenylpropanamide
CID 102449042
N-[(2S)-1-(dodecylamino)-1-oxo-3-phenylpropan-2-yl]dodecanamide
CID 12049932
3-N-[1-[2-(2-hydroxyethoxy)ethylamino]-1-oxo-3-phenylpropan-2-yl]-1-N,5-N-bis[(2S)-1-[2-(2-hydroxyethoxy)ethylamino]-1-oxo-3-phenylpropan-2-yl]cyclohexane-1,3,5-tricarboxamide
CID 142830946
(2R)-2-(hexylcarbamoylamino)-3-phenylpropanoic acid
CID 7003826
5-[[1-(naphthalen-2-ylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclohexane-1,3-dicarboxylic acid
CID 11294736
N-[(2S)-1-oxo-3-phenyl-1-(2-phenylethylamino)propan-2-yl]cyclohexanecarboxamide
CID 7064689
N-[1-oxo-3-phenyl-1-(2-phenylethylamino)propan-2-yl]heptanamide
CID 42701600
[4-[[[(2S)-2-[[3,5-bis[[(2S)-1-[(4-boronophenyl)methylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclohexanecarbonyl]amino]-3-phenylpropanoyl]amino]methyl]phenyl]boronic acid
CID 59129602
2-amino-N-decyl-3-phenylpropanamide
CID 122423651
N-[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]cyclopropanecarboxamide
CID 54773713

Frequently Asked Questions

What is the IUPAC name of 5-[[(2S)-1-(heptylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclohexane-1,3-dicarboxylic acid?
The IUPAC name of 5-[[(2S)-1-(heptylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclohexane-1,3-dicarboxylic acid (CID 143048112) is 5-[[(2S)-1-(heptylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclohexane-1,3-dicarboxylic acid.
What is the SMILES notation for 5-[[(2S)-1-(heptylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclohexane-1,3-dicarboxylic acid?
The canonical SMILES for 5-[[(2S)-1-(heptylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclohexane-1,3-dicarboxylic acid is CCCCCCCNC(=O)[C@H](Cc1ccccc1)NC(=O)C1CC(C(=O)O)CC(C(=O)O)C1.
What is the InChIKey of 5-[[(2S)-1-(heptylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclohexane-1,3-dicarboxylic acid?
The InChIKey is JEQRHFQJFYLDDM-FNNAPWSISA-N. The full InChI is InChI=1S/C25H36N2O6/c1-2-3-4-5-9-12-26-23(29)21(13-17-10-7-6-8-11-17)27-22(28)18-14-19(24(30)31)16-20(15-18)25(32)33/h6-8,10-11,18-21H,2-5,9,12-16H2,1H3,(H,26,29)(H,27,28)(H,30,31)(H,32,33)/t18?,19?,20?,21-/m0/s1.
What are the key properties of 5-[[(2S)-1-(heptylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclohexane-1,3-dicarboxylic acid?
5-[[(2S)-1-(heptylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclohexane-1,3-dicarboxylic acid has a molecular weight of 460.57 g/mol, XLogP of 3.00, 13 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(2S)-1-(heptylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclohexane-1,3-dicarboxylic acid is sourced from PubChem (CID 143048112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).