[(1R,5R)-5-methyl-2-propan-2-ylidenecyclohexyl] 3-[[[(2S)-1-amino-1-oxobutan-2-yl]amino]methyl]hexanoate

C21H38N2O3 — CID 156791769

IUPAC[(1R,5R)-5-methyl-2-propan-2-ylidenecyclohexyl] 3-[[[(2S)-1-amino-1-oxobutan-2-yl]amino]methyl]hexanoate
SMILESCCCC(CN[C@@H](CC)C(N)=O)CC(=O)O[C@@H]1C[C@H](C)CCC1=C(C)C
InChIInChI=1S/C21H38N2O3/c1-6-8-16(13-23-18(7-2)21(22)25)12-20(24)26-19-11-15(5)9-10-17(19)14(3)4/h15-16,18-19,23H,6-13H2,1-5H3,(H2,22,25)/t15-,16?,18+,19-/m1/s1
InChIKeyUYXSODPZHOYFCH-QAKAPOOCSA-N
MW366.55 g/mol
LogP3.71
Rot. Bonds10

About [(1R,5R)-5-methyl-2-propan-2-ylidenecyclohexyl] 3-[[[(2S)-1-amino-1-oxobutan-2-yl]amino]methyl]hexanoate

[(1R,5R)-5-methyl-2-propan-2-ylidenecyclohexyl] 3-[[[(2S)-1-amino-1-oxobutan-2-yl]amino]methyl]hexanoate (PubChem CID 156791769) has the molecular formula C21H38N2O3 and a molecular weight of 366.55 g/mol. Its IUPAC name is [(1R,5R)-5-methyl-2-propan-2-ylidenecyclohexyl] 3-[[[(2S)-1-amino-1-oxobutan-2-yl]amino]methyl]hexanoate.

Molecular Properties

Compound Name[(1R,5R)-5-methyl-2-propan-2-ylidenecyclohexyl] 3-[[[(2S)-1-amino-1-oxobutan-2-yl]amino]methyl]hexanoate
PubChem CID156791769
Molecular FormulaC21H38N2O3
Molecular Weight366.55 g/mol
Exact Mass366.29
IUPAC Name[(1R,5R)-5-methyl-2-propan-2-ylidenecyclohexyl] 3-[[[(2S)-1-amino-1-oxobutan-2-yl]amino]methyl]hexanoate
SMILESCCCC(CN[C@@H](CC)C(N)=O)CC(=O)O[C@@H]1C[C@H](C)CCC1=C(C)C
InChIInChI=1S/C21H38N2O3/c1-6-8-16(13-23-18(7-2)21(22)25)12-20(24)26-19-11-15(5)9-10-17(19)14(3)4/h15-16,18-19,23H,6-13H2,1-5H3,(H2,22,25)/t15-,16?,18+,19-/m1/s1
InChIKeyUYXSODPZHOYFCH-QAKAPOOCSA-N
XLogP3.71
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.55
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1R,5R)-5-methyl-2-propan-2-ylidenecyclohexyl] 3-[[[(2S)-1-amino-1-oxobutan-2-yl]amino]methyl]hexanoate?
The IUPAC name of [(1R,5R)-5-methyl-2-propan-2-ylidenecyclohexyl] 3-[[[(2S)-1-amino-1-oxobutan-2-yl]amino]methyl]hexanoate (CID 156791769) is [(1R,5R)-5-methyl-2-propan-2-ylidenecyclohexyl] 3-[[[(2S)-1-amino-1-oxobutan-2-yl]amino]methyl]hexanoate.
What is the SMILES notation for [(1R,5R)-5-methyl-2-propan-2-ylidenecyclohexyl] 3-[[[(2S)-1-amino-1-oxobutan-2-yl]amino]methyl]hexanoate?
The canonical SMILES for [(1R,5R)-5-methyl-2-propan-2-ylidenecyclohexyl] 3-[[[(2S)-1-amino-1-oxobutan-2-yl]amino]methyl]hexanoate is CCCC(CN[C@@H](CC)C(N)=O)CC(=O)O[C@@H]1C[C@H](C)CCC1=C(C)C.
What is the InChIKey of [(1R,5R)-5-methyl-2-propan-2-ylidenecyclohexyl] 3-[[[(2S)-1-amino-1-oxobutan-2-yl]amino]methyl]hexanoate?
The InChIKey is UYXSODPZHOYFCH-QAKAPOOCSA-N. The full InChI is InChI=1S/C21H38N2O3/c1-6-8-16(13-23-18(7-2)21(22)25)12-20(24)26-19-11-15(5)9-10-17(19)14(3)4/h15-16,18-19,23H,6-13H2,1-5H3,(H2,22,25)/t15-,16?,18+,19-/m1/s1.
What are the key properties of [(1R,5R)-5-methyl-2-propan-2-ylidenecyclohexyl] 3-[[[(2S)-1-amino-1-oxobutan-2-yl]amino]methyl]hexanoate?
[(1R,5R)-5-methyl-2-propan-2-ylidenecyclohexyl] 3-[[[(2S)-1-amino-1-oxobutan-2-yl]amino]methyl]hexanoate has a molecular weight of 366.55 g/mol, XLogP of 3.71, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,5R)-5-methyl-2-propan-2-ylidenecyclohexyl] 3-[[[(2S)-1-amino-1-oxobutan-2-yl]amino]methyl]hexanoate is sourced from PubChem (CID 156791769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).