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

C32H44N2O5 — CID 67146433

IUPAC2-[3-[2-[(dimethylamino)methyl]-1-hydroxycyclohexyl]phenyl]-2-[1-(phenylmethoxycarbonylaminomethyl)cyclohexyl]acetic acid
SMILESCN(C)CC1CCCCC1(O)c1cccc(C(C(=O)O)C2(CNC(=O)OCc3ccccc3)CCCCC2)c1
InChIInChI=1S/C32H44N2O5/c1-34(2)21-27-15-7-10-19-32(27,38)26-16-11-14-25(20-26)28(29(35)36)31(17-8-4-9-18-31)23-33-30(37)39-22-24-12-5-3-6-13-24/h3,5-6,11-14,16,20,27-28,38H,4,7-10,15,17-19,21-23H2,1-2H3,(H,33,37)(H,35,36)
InChIKeyITOIOUOGQWKOOT-UHFFFAOYSA-N
MW536.71 g/mol
LogP5.67
Rot. Bonds10

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

2-[3-[2-[(dimethylamino)methyl]-1-hydroxycyclohexyl]phenyl]-2-[1-(phenylmethoxycarbonylaminomethyl)cyclohexyl]acetic acid (PubChem CID 67146433) has the molecular formula C32H44N2O5 and a molecular weight of 536.71 g/mol. Its IUPAC name is 2-[3-[2-[(dimethylamino)methyl]-1-hydroxycyclohexyl]phenyl]-2-[1-(phenylmethoxycarbonylaminomethyl)cyclohexyl]acetic acid.

Molecular Properties

Compound Name2-[3-[2-[(dimethylamino)methyl]-1-hydroxycyclohexyl]phenyl]-2-[1-(phenylmethoxycarbonylaminomethyl)cyclohexyl]acetic acid
PubChem CID67146433
Molecular FormulaC32H44N2O5
Molecular Weight536.71 g/mol
Exact Mass536.33
IUPAC Name2-[3-[2-[(dimethylamino)methyl]-1-hydroxycyclohexyl]phenyl]-2-[1-(phenylmethoxycarbonylaminomethyl)cyclohexyl]acetic acid
SMILESCN(C)CC1CCCCC1(O)c1cccc(C(C(=O)O)C2(CNC(=O)OCc3ccccc3)CCCCC2)c1
InChIInChI=1S/C32H44N2O5/c1-34(2)21-27-15-7-10-19-32(27,38)26-16-11-14-25(20-26)28(29(35)36)31(17-8-4-9-18-31)23-33-30(37)39-22-24-12-5-3-6-13-24/h3,5-6,11-14,16,20,27-28,38H,4,7-10,15,17-19,21-23H2,1-2H3,(H,33,37)(H,35,36)
InChIKeyITOIOUOGQWKOOT-UHFFFAOYSA-N
XLogP5.67
TPSA99.10 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.71
LogP ≤ 55.67
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-(phenylmethoxycarbonylaminomethyl)cyclohexyl]acetic acid?
The IUPAC name of 2-[3-[2-[(dimethylamino)methyl]-1-hydroxycyclohexyl]phenyl]-2-[1-(phenylmethoxycarbonylaminomethyl)cyclohexyl]acetic acid (CID 67146433) is 2-[3-[2-[(dimethylamino)methyl]-1-hydroxycyclohexyl]phenyl]-2-[1-(phenylmethoxycarbonylaminomethyl)cyclohexyl]acetic acid.
What is the SMILES notation for 2-[3-[2-[(dimethylamino)methyl]-1-hydroxycyclohexyl]phenyl]-2-[1-(phenylmethoxycarbonylaminomethyl)cyclohexyl]acetic acid?
The canonical SMILES for 2-[3-[2-[(dimethylamino)methyl]-1-hydroxycyclohexyl]phenyl]-2-[1-(phenylmethoxycarbonylaminomethyl)cyclohexyl]acetic acid is CN(C)CC1CCCCC1(O)c1cccc(C(C(=O)O)C2(CNC(=O)OCc3ccccc3)CCCCC2)c1.
What is the InChIKey of 2-[3-[2-[(dimethylamino)methyl]-1-hydroxycyclohexyl]phenyl]-2-[1-(phenylmethoxycarbonylaminomethyl)cyclohexyl]acetic acid?
The InChIKey is ITOIOUOGQWKOOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H44N2O5/c1-34(2)21-27-15-7-10-19-32(27,38)26-16-11-14-25(20-26)28(29(35)36)31(17-8-4-9-18-31)23-33-30(37)39-22-24-12-5-3-6-13-24/h3,5-6,11-14,16,20,27-28,38H,4,7-10,15,17-19,21-23H2,1-2H3,(H,33,37)(H,35,36).
What are the key properties of 2-[3-[2-[(dimethylamino)methyl]-1-hydroxycyclohexyl]phenyl]-2-[1-(phenylmethoxycarbonylaminomethyl)cyclohexyl]acetic acid?
2-[3-[2-[(dimethylamino)methyl]-1-hydroxycyclohexyl]phenyl]-2-[1-(phenylmethoxycarbonylaminomethyl)cyclohexyl]acetic acid has a molecular weight of 536.71 g/mol, XLogP of 5.67, 10 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-(phenylmethoxycarbonylaminomethyl)cyclohexyl]acetic acid is sourced from PubChem (CID 67146433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).