4-[cyclohexylmethyl-[2-[(1R,5S)-3-(3-hydroxyphenyl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]amino]-4-oxobutanoic acid

C26H38N2O4 — CID 67183646

IUPAC4-[cyclohexylmethyl-[2-[(1R,5S)-3-(3-hydroxyphenyl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]amino]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)N(CCN1[C@@H]2CC[C@H]1CC(c1cccc(O)c1)C2)CC1CCCCC1
InChIInChI=1S/C26H38N2O4/c29-24-8-4-7-20(17-24)21-15-22-9-10-23(16-21)28(22)14-13-27(25(30)11-12-26(31)32)18-19-5-2-1-3-6-19/h4,7-8,17,19,21-23,29H,1-3,5-6,9-16,18H2,(H,31,32)/t21?,22-,23+
InChIKeySKQKHWNOUYCQFW-NOTZXAQLSA-N
MW442.60 g/mol
LogP4.38
Rot. Bonds9

About 4-[cyclohexylmethyl-[2-[(1R,5S)-3-(3-hydroxyphenyl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]amino]-4-oxobutanoic acid

4-[cyclohexylmethyl-[2-[(1R,5S)-3-(3-hydroxyphenyl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]amino]-4-oxobutanoic acid (PubChem CID 67183646) has the molecular formula C26H38N2O4 and a molecular weight of 442.60 g/mol. Its IUPAC name is 4-[cyclohexylmethyl-[2-[(1R,5S)-3-(3-hydroxyphenyl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[cyclohexylmethyl-[2-[(1R,5S)-3-(3-hydroxyphenyl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]amino]-4-oxobutanoic acid
PubChem CID67183646
Molecular FormulaC26H38N2O4
Molecular Weight442.60 g/mol
Exact Mass442.28
IUPAC Name4-[cyclohexylmethyl-[2-[(1R,5S)-3-(3-hydroxyphenyl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]amino]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)N(CCN1[C@@H]2CC[C@H]1CC(c1cccc(O)c1)C2)CC1CCCCC1
InChIInChI=1S/C26H38N2O4/c29-24-8-4-7-20(17-24)21-15-22-9-10-23(16-21)28(22)14-13-27(25(30)11-12-26(31)32)18-19-5-2-1-3-6-19/h4,7-8,17,19,21-23,29H,1-3,5-6,9-16,18H2,(H,31,32)/t21?,22-,23+
InChIKeySKQKHWNOUYCQFW-NOTZXAQLSA-N
XLogP4.38
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.60
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[cyclohexylmethyl-[2-[(1R,5S)-3-(3-hydroxyphenyl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]amino]-4-oxobutanoic acid?
The IUPAC name of 4-[cyclohexylmethyl-[2-[(1R,5S)-3-(3-hydroxyphenyl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]amino]-4-oxobutanoic acid (CID 67183646) is 4-[cyclohexylmethyl-[2-[(1R,5S)-3-(3-hydroxyphenyl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[cyclohexylmethyl-[2-[(1R,5S)-3-(3-hydroxyphenyl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]amino]-4-oxobutanoic acid?
The canonical SMILES for 4-[cyclohexylmethyl-[2-[(1R,5S)-3-(3-hydroxyphenyl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]amino]-4-oxobutanoic acid is O=C(O)CCC(=O)N(CCN1[C@@H]2CC[C@H]1CC(c1cccc(O)c1)C2)CC1CCCCC1.
What is the InChIKey of 4-[cyclohexylmethyl-[2-[(1R,5S)-3-(3-hydroxyphenyl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]amino]-4-oxobutanoic acid?
The InChIKey is SKQKHWNOUYCQFW-NOTZXAQLSA-N. The full InChI is InChI=1S/C26H38N2O4/c29-24-8-4-7-20(17-24)21-15-22-9-10-23(16-21)28(22)14-13-27(25(30)11-12-26(31)32)18-19-5-2-1-3-6-19/h4,7-8,17,19,21-23,29H,1-3,5-6,9-16,18H2,(H,31,32)/t21?,22-,23+.
What are the key properties of 4-[cyclohexylmethyl-[2-[(1R,5S)-3-(3-hydroxyphenyl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]amino]-4-oxobutanoic acid?
4-[cyclohexylmethyl-[2-[(1R,5S)-3-(3-hydroxyphenyl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]amino]-4-oxobutanoic acid has a molecular weight of 442.60 g/mol, XLogP of 4.38, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[cyclohexylmethyl-[2-[(1R,5S)-3-(3-hydroxyphenyl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 67183646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).