6-amino-2-[[3-cyclohexyl-1-[(3-methylcyclohexyl)amino]-1-oxopropan-2-yl]carbamoylamino]hexanoic acid

C23H42N4O4 — CID 174594945

IUPAC6-amino-2-[[3-cyclohexyl-1-[(3-methylcyclohexyl)amino]-1-oxopropan-2-yl]carbamoylamino]hexanoic acid
SMILESCC1CCCC(NC(=O)C(CC2CCCCC2)NC(=O)NC(CCCCN)C(=O)O)C1
InChIInChI=1S/C23H42N4O4/c1-16-8-7-11-18(14-16)25-21(28)20(15-17-9-3-2-4-10-17)27-23(31)26-19(22(29)30)12-5-6-13-24/h16-20H,2-15,24H2,1H3,(H,25,28)(H,29,30)(H2,26,27,31)
InChIKeyVMMJGBVHKXLULU-UHFFFAOYSA-N
MW438.61 g/mol
LogP2.90
Rot. Bonds11

About 6-amino-2-[[3-cyclohexyl-1-[(3-methylcyclohexyl)amino]-1-oxopropan-2-yl]carbamoylamino]hexanoic acid

6-amino-2-[[3-cyclohexyl-1-[(3-methylcyclohexyl)amino]-1-oxopropan-2-yl]carbamoylamino]hexanoic acid (PubChem CID 174594945) has the molecular formula C23H42N4O4 and a molecular weight of 438.61 g/mol. Its IUPAC name is 6-amino-2-[[3-cyclohexyl-1-[(3-methylcyclohexyl)amino]-1-oxopropan-2-yl]carbamoylamino]hexanoic acid.

Molecular Properties

Compound Name6-amino-2-[[3-cyclohexyl-1-[(3-methylcyclohexyl)amino]-1-oxopropan-2-yl]carbamoylamino]hexanoic acid
PubChem CID174594945
Molecular FormulaC23H42N4O4
Molecular Weight438.61 g/mol
Exact Mass438.32
IUPAC Name6-amino-2-[[3-cyclohexyl-1-[(3-methylcyclohexyl)amino]-1-oxopropan-2-yl]carbamoylamino]hexanoic acid
SMILESCC1CCCC(NC(=O)C(CC2CCCCC2)NC(=O)NC(CCCCN)C(=O)O)C1
InChIInChI=1S/C23H42N4O4/c1-16-8-7-11-18(14-16)25-21(28)20(15-17-9-3-2-4-10-17)27-23(31)26-19(22(29)30)12-5-6-13-24/h16-20H,2-15,24H2,1H3,(H,25,28)(H,29,30)(H2,26,27,31)
InChIKeyVMMJGBVHKXLULU-UHFFFAOYSA-N
XLogP2.90
TPSA133.55 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.61
LogP ≤ 52.90
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 6-amino-2-[[3-cyclohexyl-1-[(3-methylcyclohexyl)amino]-1-oxopropan-2-yl]carbamoylamino]hexanoic acid with MolForge

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Related Compounds

6-amino-2-[[(2R)-3-cyclohexyl-1-(cyclohexylamino)-1-oxopropan-2-yl]carbamoylamino]hexanoic acid
CID 68572008
6-amino-2-[[(2S)-3-cyclohexyl-1-oxo-1-[(3,3,5-trimethylcyclohexyl)amino]propan-2-yl]carbamoylamino]hexanoic acid
CID 68544009
(2S)-2-[[1-[[(2R)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]carbamoylamino]-6-aminohexanoic acid
CID 68553298
(2S)-2-[[(2R)-1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-ylamino)-3-cyclohexyl-1-oxopropan-2-yl]carbamoylamino]-5-aminopentanoic acid
CID 25159804
(2S)-6-amino-2-[[1-[[(2R)-2-bicyclo[2.2.1]heptanyl]amino]-3-cyclohexyl-1-oxopropan-2-yl]carbamoylamino]hexanoic acid
CID 68550002
6-amino-2-[[(2R)-3-cyclohexyl-1-(2-methylpyrrolidin-1-yl)-1-oxopropan-2-yl]carbamoylamino]hexanoic acid
CID 71277098
(2S)-6-amino-2-[[(2R)-3-cyclohexyl-1-oxo-1-[(4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]propan-2-yl]carbamoylamino]hexanoic acid;hydrochloride
CID 122177744
(2S)-5-amino-2-[[(2R)-3-cyclohexyl-1-(3-methylbutylamino)-1-oxopropan-2-yl]carbamoylamino]pentanoic acid;hydrofluoride
CID 162184889
6-amino-2-[[(2R)-3-cyclohexyl-1-oxo-1-[[(2S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]methylamino]propan-2-yl]carbamoylamino]hexanoic acid
CID 68548052
(2S)-6-amino-2-[[(2R)-3-cyclohexyl-1-oxo-1-[[(1R)-2-phenylcyclopropyl]amino]propan-2-yl]carbamoylamino]hexanoic acid;2,2,2-trifluoroacetic acid
CID 25161350
(2S)-5-amino-2-[[(2R)-3-cyclohexyl-1-[2-(3-methylbutyl)hydrazinyl]-1-oxopropan-2-yl]carbamoylamino]pentanoic acid;hydrochloride
CID 174579575
6-amino-2-[[(2R)-1-[(4-chlorophenyl)methylamino]-3-cyclohexyl-1-oxopropan-2-yl]carbamoylamino]hexanoic acid
CID 68548161

Frequently Asked Questions

What is the IUPAC name of 6-amino-2-[[3-cyclohexyl-1-[(3-methylcyclohexyl)amino]-1-oxopropan-2-yl]carbamoylamino]hexanoic acid?
The IUPAC name of 6-amino-2-[[3-cyclohexyl-1-[(3-methylcyclohexyl)amino]-1-oxopropan-2-yl]carbamoylamino]hexanoic acid (CID 174594945) is 6-amino-2-[[3-cyclohexyl-1-[(3-methylcyclohexyl)amino]-1-oxopropan-2-yl]carbamoylamino]hexanoic acid.
What is the SMILES notation for 6-amino-2-[[3-cyclohexyl-1-[(3-methylcyclohexyl)amino]-1-oxopropan-2-yl]carbamoylamino]hexanoic acid?
The canonical SMILES for 6-amino-2-[[3-cyclohexyl-1-[(3-methylcyclohexyl)amino]-1-oxopropan-2-yl]carbamoylamino]hexanoic acid is CC1CCCC(NC(=O)C(CC2CCCCC2)NC(=O)NC(CCCCN)C(=O)O)C1.
What is the InChIKey of 6-amino-2-[[3-cyclohexyl-1-[(3-methylcyclohexyl)amino]-1-oxopropan-2-yl]carbamoylamino]hexanoic acid?
The InChIKey is VMMJGBVHKXLULU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H42N4O4/c1-16-8-7-11-18(14-16)25-21(28)20(15-17-9-3-2-4-10-17)27-23(31)26-19(22(29)30)12-5-6-13-24/h16-20H,2-15,24H2,1H3,(H,25,28)(H,29,30)(H2,26,27,31).
What are the key properties of 6-amino-2-[[3-cyclohexyl-1-[(3-methylcyclohexyl)amino]-1-oxopropan-2-yl]carbamoylamino]hexanoic acid?
6-amino-2-[[3-cyclohexyl-1-[(3-methylcyclohexyl)amino]-1-oxopropan-2-yl]carbamoylamino]hexanoic acid has a molecular weight of 438.61 g/mol, XLogP of 2.90, 11 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-2-[[3-cyclohexyl-1-[(3-methylcyclohexyl)amino]-1-oxopropan-2-yl]carbamoylamino]hexanoic acid is sourced from PubChem (CID 174594945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).