(2S)-2-[[(2R)-2-[2-hydroxy-2-[(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyethyl]pentyl]amino]butanamide

C21H42N2O3 — CID 163686516

IUPAC(2S)-2-[[(2R)-2-[2-hydroxy-2-[(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyethyl]pentyl]amino]butanamide
SMILESCCC[C@@H](CN[C@@H](CC)C(N)=O)CC(O)OC1C[C@H](C)CC[C@H]1C(C)C
InChIInChI=1S/C21H42N2O3/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/h14-20,23-24H,6-13H2,1-5H3,(H2,22,25)/t15-,16-,17+,18+,19?,20?/m1/s1
InChIKeyJPICQSXDDYBYDZ-DKQUAYRMSA-N
MW370.58 g/mol
LogP3.44
Rot. Bonds12

About (2S)-2-[[(2R)-2-[2-hydroxy-2-[(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyethyl]pentyl]amino]butanamide

(2S)-2-[[(2R)-2-[2-hydroxy-2-[(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyethyl]pentyl]amino]butanamide (PubChem CID 163686516) has the molecular formula C21H42N2O3 and a molecular weight of 370.58 g/mol. Its IUPAC name is (2S)-2-[[(2R)-2-[2-hydroxy-2-[(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyethyl]pentyl]amino]butanamide.

Molecular Properties

Compound Name(2S)-2-[[(2R)-2-[2-hydroxy-2-[(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyethyl]pentyl]amino]butanamide
PubChem CID163686516
Molecular FormulaC21H42N2O3
Molecular Weight370.58 g/mol
Exact Mass370.32
IUPAC Name(2S)-2-[[(2R)-2-[2-hydroxy-2-[(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyethyl]pentyl]amino]butanamide
SMILESCCC[C@@H](CN[C@@H](CC)C(N)=O)CC(O)OC1C[C@H](C)CC[C@H]1C(C)C
InChIInChI=1S/C21H42N2O3/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/h14-20,23-24H,6-13H2,1-5H3,(H2,22,25)/t15-,16-,17+,18+,19?,20?/m1/s1
InChIKeyJPICQSXDDYBYDZ-DKQUAYRMSA-N
XLogP3.44
TPSA84.58 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.58
LogP ≤ 53.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(2-propan-2-ylcyclohexyl) (3R)-3-[[[(2S)-1-amino-1-oxobutan-2-yl]amino]methyl]-5-methylhexanoate
CID 174209238
4-(5-methyl-2-propan-2-ylcyclohexyl)oxy-2-(propan-2-ylamino)butanamide
CID 63040968
[(1R,5R)-5-methyl-2-propan-2-ylidenecyclohexyl] 3-[[[(2S)-1-amino-1-oxobutan-2-yl]amino]methyl]hexanoate
CID 156791769
2-[(10-amino-1,10-dichlorodecyl)amino]-1-(5-methyl-2-propan-2-ylcyclohexyl)oxyethanol
CID 175197700
[(1S,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R)-2-hydroxypropanoate
CID 42531163
ethyl 3-[[(1-amino-1-oxobutan-2-yl)amino]methyl]hexanoate
CID 22387093
2-[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxyacetamide
CID 68536872
(5-methyl-2-propan-2-ylcyclohexyl) N-carbamoylcarbamate
CID 121007431
[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] N-ethylcarbamate
CID 92975131
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 3-(bromomethyl)hexanoate
CID 170657865
bis[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] propanedioate
CID 14226058
1-O-[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 4-O-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R,3S)-2,3-dihydroxybutanedioate
CID 11887456

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2R)-2-[2-hydroxy-2-[(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyethyl]pentyl]amino]butanamide?
The IUPAC name of (2S)-2-[[(2R)-2-[2-hydroxy-2-[(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyethyl]pentyl]amino]butanamide (CID 163686516) is (2S)-2-[[(2R)-2-[2-hydroxy-2-[(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyethyl]pentyl]amino]butanamide.
What is the SMILES notation for (2S)-2-[[(2R)-2-[2-hydroxy-2-[(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyethyl]pentyl]amino]butanamide?
The canonical SMILES for (2S)-2-[[(2R)-2-[2-hydroxy-2-[(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyethyl]pentyl]amino]butanamide is CCC[C@@H](CN[C@@H](CC)C(N)=O)CC(O)OC1C[C@H](C)CC[C@H]1C(C)C.
What is the InChIKey of (2S)-2-[[(2R)-2-[2-hydroxy-2-[(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyethyl]pentyl]amino]butanamide?
The InChIKey is JPICQSXDDYBYDZ-DKQUAYRMSA-N. The full InChI is InChI=1S/C21H42N2O3/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/h14-20,23-24H,6-13H2,1-5H3,(H2,22,25)/t15-,16-,17+,18+,19?,20?/m1/s1.
What are the key properties of (2S)-2-[[(2R)-2-[2-hydroxy-2-[(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyethyl]pentyl]amino]butanamide?
(2S)-2-[[(2R)-2-[2-hydroxy-2-[(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyethyl]pentyl]amino]butanamide has a molecular weight of 370.58 g/mol, XLogP of 3.44, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2R)-2-[2-hydroxy-2-[(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyethyl]pentyl]amino]butanamide is sourced from PubChem (CID 163686516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).