(2R)-2-[acetyl(cyclohexylmethyl)amino]-4-cyclohexyl-3-(1H-indol-3-yl)-2-methylbutanoic acid

C28H40N2O3 — CID 22870669

IUPAC(2R)-2-[acetyl(cyclohexylmethyl)amino]-4-cyclohexyl-3-(1H-indol-3-yl)-2-methylbutanoic acid
SMILESCC(=O)N(CC1CCCCC1)[C@@](C)(C(=O)O)C(CC1CCCCC1)c1c[nH]c2ccccc12
InChIInChI=1S/C28H40N2O3/c1-20(31)30(19-22-13-7-4-8-14-22)28(2,27(32)33)25(17-21-11-5-3-6-12-21)24-18-29-26-16-10-9-15-23(24)26/h9-10,15-16,18,21-22,25,29H,3-8,11-14,17,19H2,1-2H3,(H,32,33)/t25?,28-/m1/s1
InChIKeyQLDBTGMJEGUNLB-MPSNESSQSA-N
MW452.64 g/mol
LogP6.49
Rot. Bonds8

About (2R)-2-[acetyl(cyclohexylmethyl)amino]-4-cyclohexyl-3-(1H-indol-3-yl)-2-methylbutanoic acid

(2R)-2-[acetyl(cyclohexylmethyl)amino]-4-cyclohexyl-3-(1H-indol-3-yl)-2-methylbutanoic acid (PubChem CID 22870669) has the molecular formula C28H40N2O3 and a molecular weight of 452.64 g/mol. Its IUPAC name is (2R)-2-[acetyl(cyclohexylmethyl)amino]-4-cyclohexyl-3-(1H-indol-3-yl)-2-methylbutanoic acid.

Molecular Properties

Compound Name(2R)-2-[acetyl(cyclohexylmethyl)amino]-4-cyclohexyl-3-(1H-indol-3-yl)-2-methylbutanoic acid
PubChem CID22870669
Molecular FormulaC28H40N2O3
Molecular Weight452.64 g/mol
Exact Mass452.30
IUPAC Name(2R)-2-[acetyl(cyclohexylmethyl)amino]-4-cyclohexyl-3-(1H-indol-3-yl)-2-methylbutanoic acid
SMILESCC(=O)N(CC1CCCCC1)[C@@](C)(C(=O)O)C(CC1CCCCC1)c1c[nH]c2ccccc12
InChIInChI=1S/C28H40N2O3/c1-20(31)30(19-22-13-7-4-8-14-22)28(2,27(32)33)25(17-21-11-5-3-6-12-21)24-18-29-26-16-10-9-15-23(24)26/h9-10,15-16,18,21-22,25,29H,3-8,11-14,17,19H2,1-2H3,(H,32,33)/t25?,28-/m1/s1
InChIKeyQLDBTGMJEGUNLB-MPSNESSQSA-N
XLogP6.49
TPSA73.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.64
LogP ≤ 56.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (2R)-2-[acetyl(cyclohexylmethyl)amino]-4-cyclohexyl-3-(1H-indol-3-yl)-2-methylbutanoic acid with MolForge

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Related Compounds

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CID 175403054
2-[acetyl(cyclopropyl)amino]-2-(1H-indol-3-yl)acetic acid
CID 83557663
3-cyclohexyl-1-(1H-indol-3-yl)propan-1-one
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3-(1-cyclohexylpropyl)-1H-indole
CID 174511167
(2S)-2-amino-N-(cyclohexylmethyl)-3-(1H-indol-3-yl)-N-methylpropanamide
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3-azido-3-(1H-indol-3-yl)propanoic acid;cyclohexanamine
CID 139560078
4-cyclopentyl-1-(1H-indol-3-yl)butan-2-one
CID 11817694
3-cyclohexyl-N-[2-(2,3-dimethoxyphenyl)-2-(1H-indol-3-yl)ethyl]propanamide
CID 43003981
1-cyclopentyl-2-(1H-indol-3-yl)ethanone
CID 126509630
N-[1-(1H-indol-3-yl)ethyl]-N-methylacetamide
CID 50916095
N-(cyclohexylmethyl)-2-(1H-indol-3-yl)-N-(pyridin-4-ylmethyl)acetamide
CID 42778803
2-[cyclobutyl(methyl)amino]-1-(1H-indol-3-yl)ethanone
CID 113246464

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[acetyl(cyclohexylmethyl)amino]-4-cyclohexyl-3-(1H-indol-3-yl)-2-methylbutanoic acid?
The IUPAC name of (2R)-2-[acetyl(cyclohexylmethyl)amino]-4-cyclohexyl-3-(1H-indol-3-yl)-2-methylbutanoic acid (CID 22870669) is (2R)-2-[acetyl(cyclohexylmethyl)amino]-4-cyclohexyl-3-(1H-indol-3-yl)-2-methylbutanoic acid.
What is the SMILES notation for (2R)-2-[acetyl(cyclohexylmethyl)amino]-4-cyclohexyl-3-(1H-indol-3-yl)-2-methylbutanoic acid?
The canonical SMILES for (2R)-2-[acetyl(cyclohexylmethyl)amino]-4-cyclohexyl-3-(1H-indol-3-yl)-2-methylbutanoic acid is CC(=O)N(CC1CCCCC1)[C@@](C)(C(=O)O)C(CC1CCCCC1)c1c[nH]c2ccccc12.
What is the InChIKey of (2R)-2-[acetyl(cyclohexylmethyl)amino]-4-cyclohexyl-3-(1H-indol-3-yl)-2-methylbutanoic acid?
The InChIKey is QLDBTGMJEGUNLB-MPSNESSQSA-N. The full InChI is InChI=1S/C28H40N2O3/c1-20(31)30(19-22-13-7-4-8-14-22)28(2,27(32)33)25(17-21-11-5-3-6-12-21)24-18-29-26-16-10-9-15-23(24)26/h9-10,15-16,18,21-22,25,29H,3-8,11-14,17,19H2,1-2H3,(H,32,33)/t25?,28-/m1/s1.
What are the key properties of (2R)-2-[acetyl(cyclohexylmethyl)amino]-4-cyclohexyl-3-(1H-indol-3-yl)-2-methylbutanoic acid?
(2R)-2-[acetyl(cyclohexylmethyl)amino]-4-cyclohexyl-3-(1H-indol-3-yl)-2-methylbutanoic acid has a molecular weight of 452.64 g/mol, XLogP of 6.49, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[acetyl(cyclohexylmethyl)amino]-4-cyclohexyl-3-(1H-indol-3-yl)-2-methylbutanoic acid is sourced from PubChem (CID 22870669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).