4-methyl-2-[[4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]methyl]cyclohexanecarbonyl]amino]pentanoic acid

C22H39N3O6 — CID 4838632

IUPAC4-methyl-2-[[4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]methyl]cyclohexanecarbonyl]amino]pentanoic acid
SMILESCC(C)CC(NC(=O)C1CCC(CNC(=O)C(C)NC(=O)OC(C)(C)C)CC1)C(=O)O
InChIInChI=1S/C22H39N3O6/c1-13(2)11-17(20(28)29)25-19(27)16-9-7-15(8-10-16)12-23-18(26)14(3)24-21(30)31-22(4,5)6/h13-17H,7-12H2,1-6H3,(H,23,26)(H,24,30)(H,25,27)(H,28,29)
InChIKeyKPZYKZKTIXZRHP-UHFFFAOYSA-N
MW441.57 g/mol
LogP2.44
Rot. Bonds9

About 4-methyl-2-[[4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]methyl]cyclohexanecarbonyl]amino]pentanoic acid

4-methyl-2-[[4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]methyl]cyclohexanecarbonyl]amino]pentanoic acid (PubChem CID 4838632) has the molecular formula C22H39N3O6 and a molecular weight of 441.57 g/mol. Its IUPAC name is 4-methyl-2-[[4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]methyl]cyclohexanecarbonyl]amino]pentanoic acid.

Molecular Properties

Compound Name4-methyl-2-[[4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]methyl]cyclohexanecarbonyl]amino]pentanoic acid
PubChem CID4838632
Molecular FormulaC22H39N3O6
Molecular Weight441.57 g/mol
Exact Mass441.28
IUPAC Name4-methyl-2-[[4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]methyl]cyclohexanecarbonyl]amino]pentanoic acid
SMILESCC(C)CC(NC(=O)C1CCC(CNC(=O)C(C)NC(=O)OC(C)(C)C)CC1)C(=O)O
InChIInChI=1S/C22H39N3O6/c1-13(2)11-17(20(28)29)25-19(27)16-9-7-15(8-10-16)12-23-18(26)14(3)24-21(30)31-22(4,5)6/h13-17H,7-12H2,1-6H3,(H,23,26)(H,24,30)(H,25,27)(H,28,29)
InChIKeyKPZYKZKTIXZRHP-UHFFFAOYSA-N
XLogP2.44
TPSA133.83 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.57
LogP ≤ 52.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze 4-methyl-2-[[4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]methyl]cyclohexanecarbonyl]amino]pentanoic acid with MolForge

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Related Compounds

2-[[4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]methyl]cyclohexanecarbonyl]amino]-4-methylsulfanylbutanoic acid
CID 4837952
(2R)-2-[[4-[[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]methyl]cyclohexanecarbonyl]amino]propanoate
CID 7094199
(2S)-3-methyl-2-[[4-[[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]methyl]cyclohexanecarbonyl]amino]butanoate
CID 7095732
(2R)-2-[[4-[[[(2S)-2-amino-3-methylbutanoyl]amino]methyl]cyclohexanecarbonyl]amino]-4-methylpentanoic acid;hydrochloride
CID 52994219
[(2S)-1-[[4-[[(1S)-1-carboxy-3-methylbutyl]carbamoyl]cyclohexyl]methylamino]-3-methyl-1-oxobutan-2-yl]azanium chloride
CID 44665030
2-[[4-[[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]methyl]cyclohexanecarbonyl]amino]propanoic acid
CID 4838018
[(2S)-1-[[4-[[(1R)-1-carboxy-3-methylbutyl]carbamoyl]cyclohexyl]methylamino]-3-methyl-1-oxopentan-2-yl]azanium chloride
CID 44666356
4-methyl-2-[[4-[[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]methyl]cyclohexanecarbonyl]amino]pentanoic acid
CID 4839191
(2S,3R)-3-methyl-2-[[4-[[[(2S,3R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]methyl]cyclohexanecarbonyl]amino]pentanoic acid
CID 40825890
2-[[4-[[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]methyl]cyclohexanecarbonyl]amino]-4-methylsulfanylbutanoic acid
CID 4838210
2-[[4-[[(2-amino-4-methylpentanoyl)amino]methyl]cyclohexanecarbonyl]amino]butanedioic acid
CID 4868836
4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid;hydrate
CID 16682082

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[[4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]methyl]cyclohexanecarbonyl]amino]pentanoic acid?
The IUPAC name of 4-methyl-2-[[4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]methyl]cyclohexanecarbonyl]amino]pentanoic acid (CID 4838632) is 4-methyl-2-[[4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]methyl]cyclohexanecarbonyl]amino]pentanoic acid.
What is the SMILES notation for 4-methyl-2-[[4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]methyl]cyclohexanecarbonyl]amino]pentanoic acid?
The canonical SMILES for 4-methyl-2-[[4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]methyl]cyclohexanecarbonyl]amino]pentanoic acid is CC(C)CC(NC(=O)C1CCC(CNC(=O)C(C)NC(=O)OC(C)(C)C)CC1)C(=O)O.
What is the InChIKey of 4-methyl-2-[[4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]methyl]cyclohexanecarbonyl]amino]pentanoic acid?
The InChIKey is KPZYKZKTIXZRHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H39N3O6/c1-13(2)11-17(20(28)29)25-19(27)16-9-7-15(8-10-16)12-23-18(26)14(3)24-21(30)31-22(4,5)6/h13-17H,7-12H2,1-6H3,(H,23,26)(H,24,30)(H,25,27)(H,28,29).
What are the key properties of 4-methyl-2-[[4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]methyl]cyclohexanecarbonyl]amino]pentanoic acid?
4-methyl-2-[[4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]methyl]cyclohexanecarbonyl]amino]pentanoic acid has a molecular weight of 441.57 g/mol, XLogP of 2.44, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[[4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]methyl]cyclohexanecarbonyl]amino]pentanoic acid is sourced from PubChem (CID 4838632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).