2-[3-[2-[(dimethylamino)methyl]-1-hydroxycyclohexyl]phenyl]-2-[1-[(propan-2-yloxycarbonylamino)methyl]cyclohexyl]acetic acid

C28H44N2O5 — CID 67146880

IUPAC2-[3-[2-[(dimethylamino)methyl]-1-hydroxycyclohexyl]phenyl]-2-[1-[(propan-2-yloxycarbonylamino)methyl]cyclohexyl]acetic acid
SMILESCC(C)OC(=O)NCC1(C(C(=O)O)c2cccc(C3(O)CCCCC3CN(C)C)c2)CCCCC1
InChIInChI=1S/C28H44N2O5/c1-20(2)35-26(33)29-19-27(14-7-5-8-15-27)24(25(31)32)21-11-10-13-22(17-21)28(34)16-9-6-12-23(28)18-30(3)4/h10-11,13,17,20,23-24,34H,5-9,12,14-16,18-19H2,1-4H3,(H,29,33)(H,31,32)
InChIKeyAEJRIIFSTBPACE-UHFFFAOYSA-N
MW488.67 g/mol
LogP4.88
Rot. Bonds9

About 2-[3-[2-[(dimethylamino)methyl]-1-hydroxycyclohexyl]phenyl]-2-[1-[(propan-2-yloxycarbonylamino)methyl]cyclohexyl]acetic acid

2-[3-[2-[(dimethylamino)methyl]-1-hydroxycyclohexyl]phenyl]-2-[1-[(propan-2-yloxycarbonylamino)methyl]cyclohexyl]acetic acid (PubChem CID 67146880) has the molecular formula C28H44N2O5 and a molecular weight of 488.67 g/mol. Its IUPAC name is 2-[3-[2-[(dimethylamino)methyl]-1-hydroxycyclohexyl]phenyl]-2-[1-[(propan-2-yloxycarbonylamino)methyl]cyclohexyl]acetic acid.

Molecular Properties

Compound Name2-[3-[2-[(dimethylamino)methyl]-1-hydroxycyclohexyl]phenyl]-2-[1-[(propan-2-yloxycarbonylamino)methyl]cyclohexyl]acetic acid
PubChem CID67146880
Molecular FormulaC28H44N2O5
Molecular Weight488.67 g/mol
Exact Mass488.33
IUPAC Name2-[3-[2-[(dimethylamino)methyl]-1-hydroxycyclohexyl]phenyl]-2-[1-[(propan-2-yloxycarbonylamino)methyl]cyclohexyl]acetic acid
SMILESCC(C)OC(=O)NCC1(C(C(=O)O)c2cccc(C3(O)CCCCC3CN(C)C)c2)CCCCC1
InChIInChI=1S/C28H44N2O5/c1-20(2)35-26(33)29-19-27(14-7-5-8-15-27)24(25(31)32)21-11-10-13-22(17-21)28(34)16-9-6-12-23(28)18-30(3)4/h10-11,13,17,20,23-24,34H,5-9,12,14-16,18-19H2,1-4H3,(H,29,33)(H,31,32)
InChIKeyAEJRIIFSTBPACE-UHFFFAOYSA-N
XLogP4.88
TPSA99.10 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.67
LogP ≤ 54.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-[(dimethylamino)methyl]-1-hydroxycyclohexyl]phenyl]-2-[1-[(propan-2-yloxycarbonylamino)methyl]cyclohexyl]acetic acid?
The IUPAC name of 2-[3-[2-[(dimethylamino)methyl]-1-hydroxycyclohexyl]phenyl]-2-[1-[(propan-2-yloxycarbonylamino)methyl]cyclohexyl]acetic acid (CID 67146880) is 2-[3-[2-[(dimethylamino)methyl]-1-hydroxycyclohexyl]phenyl]-2-[1-[(propan-2-yloxycarbonylamino)methyl]cyclohexyl]acetic acid.
What is the SMILES notation for 2-[3-[2-[(dimethylamino)methyl]-1-hydroxycyclohexyl]phenyl]-2-[1-[(propan-2-yloxycarbonylamino)methyl]cyclohexyl]acetic acid?
The canonical SMILES for 2-[3-[2-[(dimethylamino)methyl]-1-hydroxycyclohexyl]phenyl]-2-[1-[(propan-2-yloxycarbonylamino)methyl]cyclohexyl]acetic acid is CC(C)OC(=O)NCC1(C(C(=O)O)c2cccc(C3(O)CCCCC3CN(C)C)c2)CCCCC1.
What is the InChIKey of 2-[3-[2-[(dimethylamino)methyl]-1-hydroxycyclohexyl]phenyl]-2-[1-[(propan-2-yloxycarbonylamino)methyl]cyclohexyl]acetic acid?
The InChIKey is AEJRIIFSTBPACE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H44N2O5/c1-20(2)35-26(33)29-19-27(14-7-5-8-15-27)24(25(31)32)21-11-10-13-22(17-21)28(34)16-9-6-12-23(28)18-30(3)4/h10-11,13,17,20,23-24,34H,5-9,12,14-16,18-19H2,1-4H3,(H,29,33)(H,31,32).
What are the key properties of 2-[3-[2-[(dimethylamino)methyl]-1-hydroxycyclohexyl]phenyl]-2-[1-[(propan-2-yloxycarbonylamino)methyl]cyclohexyl]acetic acid?
2-[3-[2-[(dimethylamino)methyl]-1-hydroxycyclohexyl]phenyl]-2-[1-[(propan-2-yloxycarbonylamino)methyl]cyclohexyl]acetic acid has a molecular weight of 488.67 g/mol, XLogP of 4.88, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-[(dimethylamino)methyl]-1-hydroxycyclohexyl]phenyl]-2-[1-[(propan-2-yloxycarbonylamino)methyl]cyclohexyl]acetic acid is sourced from PubChem (CID 67146880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).