(2S)-2-[[4-[(2-cyclohexylacetyl)amino]cyclohexanecarbonyl]amino]-4-methylpentanoic acid

C21H36N2O4 — CID 119360995

IUPAC(2S)-2-[[4-[(2-cyclohexylacetyl)amino]cyclohexanecarbonyl]amino]-4-methylpentanoic acid
SMILESCC(C)C[C@H](NC(=O)C1CCC(NC(=O)CC2CCCCC2)CC1)C(=O)O
InChIInChI=1S/C21H36N2O4/c1-14(2)12-18(21(26)27)23-20(25)16-8-10-17(11-9-16)22-19(24)13-15-6-4-3-5-7-15/h14-18H,3-13H2,1-2H3,(H,22,24)(H,23,25)(H,26,27)/t16?,17?,18-/m0/s1
InChIKeyQCOWNOALLRWNGG-ABHNRTSZSA-N
MW380.53 g/mol
LogP3.25
Rot. Bonds8

About (2S)-2-[[4-[(2-cyclohexylacetyl)amino]cyclohexanecarbonyl]amino]-4-methylpentanoic acid

(2S)-2-[[4-[(2-cyclohexylacetyl)amino]cyclohexanecarbonyl]amino]-4-methylpentanoic acid (PubChem CID 119360995) has the molecular formula C21H36N2O4 and a molecular weight of 380.53 g/mol. Its IUPAC name is (2S)-2-[[4-[(2-cyclohexylacetyl)amino]cyclohexanecarbonyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[[4-[(2-cyclohexylacetyl)amino]cyclohexanecarbonyl]amino]-4-methylpentanoic acid
PubChem CID119360995
Molecular FormulaC21H36N2O4
Molecular Weight380.53 g/mol
Exact Mass380.27
IUPAC Name(2S)-2-[[4-[(2-cyclohexylacetyl)amino]cyclohexanecarbonyl]amino]-4-methylpentanoic acid
SMILESCC(C)C[C@H](NC(=O)C1CCC(NC(=O)CC2CCCCC2)CC1)C(=O)O
InChIInChI=1S/C21H36N2O4/c1-14(2)12-18(21(26)27)23-20(25)16-8-10-17(11-9-16)22-19(24)13-15-6-4-3-5-7-15/h14-18H,3-13H2,1-2H3,(H,22,24)(H,23,25)(H,26,27)/t16?,17?,18-/m0/s1
InChIKeyQCOWNOALLRWNGG-ABHNRTSZSA-N
XLogP3.25
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.53
LogP ≤ 53.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze (2S)-2-[[4-[(2-cyclohexylacetyl)amino]cyclohexanecarbonyl]amino]-4-methylpentanoic acid with MolForge

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Related Compounds

(2S)-2-[[4-[(2-cyclopentylacetyl)amino]cyclohexanecarbonyl]amino]-4-methylpentanoic acid
CID 119361412
2-(cyclooctanecarbonylamino)-4-methylpentanoic acid
CID 65018915
(2S)-2-(cycloheptanecarbonylamino)-4-methylpentanoic acid
CID 22872515
(2S)-2-[(2-cyclopropylacetyl)amino]-4-methylpentanoic acid
CID 61136657
2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-4-methylpentanoic acid
CID 79526964
(2R)-2-[(4-tert-butylcyclohexanecarbonyl)amino]-4-methylpentanoic acid
CID 78975872
(2R)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-4-methylpentanoic acid
CID 79527272
N-[(2S)-4-methyl-1-[(4-methylcyclohexyl)amino]-1-oxopentan-2-yl]cyclohexanecarboxamide
CID 40516545
(2R)-2-[3-(cyclohexanecarbonylamino)butanoylamino]-4-methylpentanoic acid
CID 119363720
(2S)-2-(3-cyclohexylpropanoylamino)-4-methylpentanoic acid
CID 10539933
N-(1-amino-2,4-dimethylpentan-2-yl)-4-[(2-cyclopentylacetyl)amino]cyclohexane-1-carboxamide;hydrochloride
CID 119599561
(2S)-2-[[3,5-bis[[(1S)-1-carboxy-3-methylbutyl]carbamoyl]cyclohexanecarbonyl]amino]-4-methylpentanoic acid
CID 132574091

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[(2-cyclohexylacetyl)amino]cyclohexanecarbonyl]amino]-4-methylpentanoic acid?
The IUPAC name of (2S)-2-[[4-[(2-cyclohexylacetyl)amino]cyclohexanecarbonyl]amino]-4-methylpentanoic acid (CID 119360995) is (2S)-2-[[4-[(2-cyclohexylacetyl)amino]cyclohexanecarbonyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[[4-[(2-cyclohexylacetyl)amino]cyclohexanecarbonyl]amino]-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-[[4-[(2-cyclohexylacetyl)amino]cyclohexanecarbonyl]amino]-4-methylpentanoic acid is CC(C)C[C@H](NC(=O)C1CCC(NC(=O)CC2CCCCC2)CC1)C(=O)O.
What is the InChIKey of (2S)-2-[[4-[(2-cyclohexylacetyl)amino]cyclohexanecarbonyl]amino]-4-methylpentanoic acid?
The InChIKey is QCOWNOALLRWNGG-ABHNRTSZSA-N. The full InChI is InChI=1S/C21H36N2O4/c1-14(2)12-18(21(26)27)23-20(25)16-8-10-17(11-9-16)22-19(24)13-15-6-4-3-5-7-15/h14-18H,3-13H2,1-2H3,(H,22,24)(H,23,25)(H,26,27)/t16?,17?,18-/m0/s1.
What are the key properties of (2S)-2-[[4-[(2-cyclohexylacetyl)amino]cyclohexanecarbonyl]amino]-4-methylpentanoic acid?
(2S)-2-[[4-[(2-cyclohexylacetyl)amino]cyclohexanecarbonyl]amino]-4-methylpentanoic acid has a molecular weight of 380.53 g/mol, XLogP of 3.25, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-[(2-cyclohexylacetyl)amino]cyclohexanecarbonyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 119360995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).