(2R)-2-(4-cyclohexylbutanoylamino)-N-[2-(4-hydroxyphenyl)ethyl]butanediamide

C22H33N3O4 — CID 162387199

IUPAC(2R)-2-(4-cyclohexylbutanoylamino)-N-[2-(4-hydroxyphenyl)ethyl]butanediamide
SMILESNC(=O)C[C@@H](NC(=O)CCCC1CCCCC1)C(=O)NCCc1ccc(O)cc1
InChIInChI=1S/C22H33N3O4/c23-20(27)15-19(22(29)24-14-13-17-9-11-18(26)12-10-17)25-21(28)8-4-7-16-5-2-1-3-6-16/h9-12,16,19,26H,1-8,13-15H2,(H2,23,27)(H,24,29)(H,25,28)/t19-/m1/s1
InChIKeyRMJISNMQWWSXPQ-LJQANCHMSA-N
MW403.52 g/mol
LogP2.16
Rot. Bonds11

About (2R)-2-(4-cyclohexylbutanoylamino)-N-[2-(4-hydroxyphenyl)ethyl]butanediamide

(2R)-2-(4-cyclohexylbutanoylamino)-N-[2-(4-hydroxyphenyl)ethyl]butanediamide (PubChem CID 162387199) has the molecular formula C22H33N3O4 and a molecular weight of 403.52 g/mol. Its IUPAC name is (2R)-2-(4-cyclohexylbutanoylamino)-N-[2-(4-hydroxyphenyl)ethyl]butanediamide.

Molecular Properties

Compound Name(2R)-2-(4-cyclohexylbutanoylamino)-N-[2-(4-hydroxyphenyl)ethyl]butanediamide
PubChem CID162387199
Molecular FormulaC22H33N3O4
Molecular Weight403.52 g/mol
Exact Mass403.25
IUPAC Name(2R)-2-(4-cyclohexylbutanoylamino)-N-[2-(4-hydroxyphenyl)ethyl]butanediamide
SMILESNC(=O)C[C@@H](NC(=O)CCCC1CCCCC1)C(=O)NCCc1ccc(O)cc1
InChIInChI=1S/C22H33N3O4/c23-20(27)15-19(22(29)24-14-13-17-9-11-18(26)12-10-17)25-21(28)8-4-7-16-5-2-1-3-6-16/h9-12,16,19,26H,1-8,13-15H2,(H2,23,27)(H,24,29)(H,25,28)/t19-/m1/s1
InChIKeyRMJISNMQWWSXPQ-LJQANCHMSA-N
XLogP2.16
TPSA121.52 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.52
LogP ≤ 52.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-(4-cycloheptylbutanoylamino)-N-(2-phenylethyl)butanediamide
CID 162387399
(2S)-2-(octanoylamino)-N-(2-phenylethyl)butanediamide
CID 162387333
(2R)-N'-hydroxy-N-[2-(4-hydroxyphenyl)ethyl]-2-(octanoylamino)butanediamide
CID 162387272
(2R)-N-[2-(4-methoxyphenyl)ethyl]-2-(octanoylamino)butanediamide
CID 162387401
4-cyclohexyl-N-[(2R)-1-hydrazinyl-1,4-dioxopentan-2-yl]butanamide
CID 162387943
5-[[(2S)-3-(4-hydroxyphenyl)-2-(5-oxopentanoylamino)propanoyl]amino]pentanamide
CID 130436789
(2R)-2-(octanoylamino)-N-(2-pyridin-3-ylethyl)butanediamide
CID 162387502
N'-[(2S)-3-cyclohexyl-1-(3-phenylpropylamino)-1-sulfanylidenepropan-2-yl]butanediamide
CID 20679164
(2S)-2-[[(2S)-4-amino-2-[[16-[[(2S,3S)-3-hydroxy-1-[[(2S)-1-[2-[4-(4-hydroxyphenoxy)phenyl]ethylamino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]amino]-16-oxohexadecanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoic acid
CID 22298605
(3S)-3-[5-(4-carbamimidoylphenyl)pentanoylamino]-4-oxo-4-(2-phenylethylamino)butanoic acid
CID 57170787
N-[2-(4-hydroxyphenyl)ethyl]cyclooctanecarboxamide
CID 65023099
N-(2-cyclopentylethyl)-4-(4-methylphenyl)butanamide
CID 55774639

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(4-cyclohexylbutanoylamino)-N-[2-(4-hydroxyphenyl)ethyl]butanediamide?
The IUPAC name of (2R)-2-(4-cyclohexylbutanoylamino)-N-[2-(4-hydroxyphenyl)ethyl]butanediamide (CID 162387199) is (2R)-2-(4-cyclohexylbutanoylamino)-N-[2-(4-hydroxyphenyl)ethyl]butanediamide.
What is the SMILES notation for (2R)-2-(4-cyclohexylbutanoylamino)-N-[2-(4-hydroxyphenyl)ethyl]butanediamide?
The canonical SMILES for (2R)-2-(4-cyclohexylbutanoylamino)-N-[2-(4-hydroxyphenyl)ethyl]butanediamide is NC(=O)C[C@@H](NC(=O)CCCC1CCCCC1)C(=O)NCCc1ccc(O)cc1.
What is the InChIKey of (2R)-2-(4-cyclohexylbutanoylamino)-N-[2-(4-hydroxyphenyl)ethyl]butanediamide?
The InChIKey is RMJISNMQWWSXPQ-LJQANCHMSA-N. The full InChI is InChI=1S/C22H33N3O4/c23-20(27)15-19(22(29)24-14-13-17-9-11-18(26)12-10-17)25-21(28)8-4-7-16-5-2-1-3-6-16/h9-12,16,19,26H,1-8,13-15H2,(H2,23,27)(H,24,29)(H,25,28)/t19-/m1/s1.
What are the key properties of (2R)-2-(4-cyclohexylbutanoylamino)-N-[2-(4-hydroxyphenyl)ethyl]butanediamide?
(2R)-2-(4-cyclohexylbutanoylamino)-N-[2-(4-hydroxyphenyl)ethyl]butanediamide has a molecular weight of 403.52 g/mol, XLogP of 2.16, 11 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(4-cyclohexylbutanoylamino)-N-[2-(4-hydroxyphenyl)ethyl]butanediamide is sourced from PubChem (CID 162387199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).