2-[3-[(2R,3S)-1-(dimethylamino)-2-methylpentan-3-yl]phenyl]-2-[1-[(ethoxycarbonylamino)methyl]cyclohexyl]acetic acid

C26H42N2O4 — CID 67146399

IUPAC2-[3-[(2R,3S)-1-(dimethylamino)-2-methylpentan-3-yl]phenyl]-2-[1-[(ethoxycarbonylamino)methyl]cyclohexyl]acetic acid
SMILESCCOC(=O)NCC1(C(C(=O)O)c2cccc([C@@H](CC)[C@@H](C)CN(C)C)c2)CCCCC1
InChIInChI=1S/C26H42N2O4/c1-6-22(19(3)17-28(4)5)20-12-11-13-21(16-20)23(24(29)30)26(14-9-8-10-15-26)18-27-25(31)32-7-2/h11-13,16,19,22-23H,6-10,14-15,17-18H2,1-5H3,(H,27,31)(H,29,30)/t19-,22-,23?/m0/s1
InChIKeyKJIWVOPTXKAWOY-ZKZAAWJASA-N
MW446.63 g/mol
LogP5.24
Rot. Bonds11

About 2-[3-[(2R,3S)-1-(dimethylamino)-2-methylpentan-3-yl]phenyl]-2-[1-[(ethoxycarbonylamino)methyl]cyclohexyl]acetic acid

2-[3-[(2R,3S)-1-(dimethylamino)-2-methylpentan-3-yl]phenyl]-2-[1-[(ethoxycarbonylamino)methyl]cyclohexyl]acetic acid (PubChem CID 67146399) has the molecular formula C26H42N2O4 and a molecular weight of 446.63 g/mol. Its IUPAC name is 2-[3-[(2R,3S)-1-(dimethylamino)-2-methylpentan-3-yl]phenyl]-2-[1-[(ethoxycarbonylamino)methyl]cyclohexyl]acetic acid.

Molecular Properties

Compound Name2-[3-[(2R,3S)-1-(dimethylamino)-2-methylpentan-3-yl]phenyl]-2-[1-[(ethoxycarbonylamino)methyl]cyclohexyl]acetic acid
PubChem CID67146399
Molecular FormulaC26H42N2O4
Molecular Weight446.63 g/mol
Exact Mass446.31
IUPAC Name2-[3-[(2R,3S)-1-(dimethylamino)-2-methylpentan-3-yl]phenyl]-2-[1-[(ethoxycarbonylamino)methyl]cyclohexyl]acetic acid
SMILESCCOC(=O)NCC1(C(C(=O)O)c2cccc([C@@H](CC)[C@@H](C)CN(C)C)c2)CCCCC1
InChIInChI=1S/C26H42N2O4/c1-6-22(19(3)17-28(4)5)20-12-11-13-21(16-20)23(24(29)30)26(14-9-8-10-15-26)18-27-25(31)32-7-2/h11-13,16,19,22-23H,6-10,14-15,17-18H2,1-5H3,(H,27,31)(H,29,30)/t19-,22-,23?/m0/s1
InChIKeyKJIWVOPTXKAWOY-ZKZAAWJASA-N
XLogP5.24
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.63
LogP ≤ 55.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(2R,3S)-1-(dimethylamino)-2-methylpentan-3-yl]phenyl]-2-[1-[(ethoxycarbonylamino)methyl]cyclohexyl]acetic acid?
The IUPAC name of 2-[3-[(2R,3S)-1-(dimethylamino)-2-methylpentan-3-yl]phenyl]-2-[1-[(ethoxycarbonylamino)methyl]cyclohexyl]acetic acid (CID 67146399) is 2-[3-[(2R,3S)-1-(dimethylamino)-2-methylpentan-3-yl]phenyl]-2-[1-[(ethoxycarbonylamino)methyl]cyclohexyl]acetic acid.
What is the SMILES notation for 2-[3-[(2R,3S)-1-(dimethylamino)-2-methylpentan-3-yl]phenyl]-2-[1-[(ethoxycarbonylamino)methyl]cyclohexyl]acetic acid?
The canonical SMILES for 2-[3-[(2R,3S)-1-(dimethylamino)-2-methylpentan-3-yl]phenyl]-2-[1-[(ethoxycarbonylamino)methyl]cyclohexyl]acetic acid is CCOC(=O)NCC1(C(C(=O)O)c2cccc([C@@H](CC)[C@@H](C)CN(C)C)c2)CCCCC1.
What is the InChIKey of 2-[3-[(2R,3S)-1-(dimethylamino)-2-methylpentan-3-yl]phenyl]-2-[1-[(ethoxycarbonylamino)methyl]cyclohexyl]acetic acid?
The InChIKey is KJIWVOPTXKAWOY-ZKZAAWJASA-N. The full InChI is InChI=1S/C26H42N2O4/c1-6-22(19(3)17-28(4)5)20-12-11-13-21(16-20)23(24(29)30)26(14-9-8-10-15-26)18-27-25(31)32-7-2/h11-13,16,19,22-23H,6-10,14-15,17-18H2,1-5H3,(H,27,31)(H,29,30)/t19-,22-,23?/m0/s1.
What are the key properties of 2-[3-[(2R,3S)-1-(dimethylamino)-2-methylpentan-3-yl]phenyl]-2-[1-[(ethoxycarbonylamino)methyl]cyclohexyl]acetic acid?
2-[3-[(2R,3S)-1-(dimethylamino)-2-methylpentan-3-yl]phenyl]-2-[1-[(ethoxycarbonylamino)methyl]cyclohexyl]acetic acid has a molecular weight of 446.63 g/mol, XLogP of 5.24, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(2R,3S)-1-(dimethylamino)-2-methylpentan-3-yl]phenyl]-2-[1-[(ethoxycarbonylamino)methyl]cyclohexyl]acetic acid is sourced from PubChem (CID 67146399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).