(2S,3S)-4-[1-[(1R)-2-(dimethylamino)-1-(4-phenylmethoxyphenyl)ethyl]cyclohexyl]oxy-2,3-bis[(4-methylbenzoyl)oxy]-4-oxobutanoic acid

C43H47NO9 — CID 69083063

IUPAC(2S,3S)-4-[1-[(1R)-2-(dimethylamino)-1-(4-phenylmethoxyphenyl)ethyl]cyclohexyl]oxy-2,3-bis[(4-methylbenzoyl)oxy]-4-oxobutanoic acid
SMILESCc1ccc(C(=O)O[C@H](C(=O)O)[C@H](OC(=O)c2ccc(C)cc2)C(=O)OC2([C@@H](CN(C)C)c3ccc(OCc4ccccc4)cc3)CCCCC2)cc1
InChIInChI=1S/C43H47NO9/c1-29-13-17-33(18-14-29)40(47)51-37(39(45)46)38(52-41(48)34-19-15-30(2)16-20-34)42(49)53-43(25-9-6-10-26-43)36(27-44(3)4)32-21-23-35(24-22-32)50-28-31-11-7-5-8-12-31/h5,7-8,11-24,36-38H,6,9-10,25-28H2,1-4H3,(H,45,46)/t36-,37-,38-/m0/s1
InChIKeyOPQWGELAXOLUDC-QXUSSCGESA-N
MW721.85 g/mol
LogP7.31
Rot. Bonds15

About (2S,3S)-4-[1-[(1R)-2-(dimethylamino)-1-(4-phenylmethoxyphenyl)ethyl]cyclohexyl]oxy-2,3-bis[(4-methylbenzoyl)oxy]-4-oxobutanoic acid

(2S,3S)-4-[1-[(1R)-2-(dimethylamino)-1-(4-phenylmethoxyphenyl)ethyl]cyclohexyl]oxy-2,3-bis[(4-methylbenzoyl)oxy]-4-oxobutanoic acid (PubChem CID 69083063) has the molecular formula C43H47NO9 and a molecular weight of 721.85 g/mol. Its IUPAC name is (2S,3S)-4-[1-[(1R)-2-(dimethylamino)-1-(4-phenylmethoxyphenyl)ethyl]cyclohexyl]oxy-2,3-bis[(4-methylbenzoyl)oxy]-4-oxobutanoic acid.

Molecular Properties

Compound Name(2S,3S)-4-[1-[(1R)-2-(dimethylamino)-1-(4-phenylmethoxyphenyl)ethyl]cyclohexyl]oxy-2,3-bis[(4-methylbenzoyl)oxy]-4-oxobutanoic acid
PubChem CID69083063
Molecular FormulaC43H47NO9
Molecular Weight721.85 g/mol
Exact Mass721.33
IUPAC Name(2S,3S)-4-[1-[(1R)-2-(dimethylamino)-1-(4-phenylmethoxyphenyl)ethyl]cyclohexyl]oxy-2,3-bis[(4-methylbenzoyl)oxy]-4-oxobutanoic acid
SMILESCc1ccc(C(=O)O[C@H](C(=O)O)[C@H](OC(=O)c2ccc(C)cc2)C(=O)OC2([C@@H](CN(C)C)c3ccc(OCc4ccccc4)cc3)CCCCC2)cc1
InChIInChI=1S/C43H47NO9/c1-29-13-17-33(18-14-29)40(47)51-37(39(45)46)38(52-41(48)34-19-15-30(2)16-20-34)42(49)53-43(25-9-6-10-26-43)36(27-44(3)4)32-21-23-35(24-22-32)50-28-31-11-7-5-8-12-31/h5,7-8,11-24,36-38H,6,9-10,25-28H2,1-4H3,(H,45,46)/t36-,37-,38-/m0/s1
InChIKeyOPQWGELAXOLUDC-QXUSSCGESA-N
XLogP7.31
TPSA128.67 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500721.85
LogP ≤ 57.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze (2S,3S)-4-[1-[(1R)-2-(dimethylamino)-1-(4-phenylmethoxyphenyl)ethyl]cyclohexyl]oxy-2,3-bis[(4-methylbenzoyl)oxy]-4-oxobutanoic acid with MolForge

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Related Compounds

[4-[2-(dimethylamino)-1-[1-(4-methoxybenzoyl)oxycyclohexyl]ethyl]phenyl] 4-methylbenzoate
CID 15983531
[4-[2-(dimethylamino)-1-(1-hydroxycyclohexyl)ethyl]phenyl] 4-methylbenzoate;hydrochloride
CID 56955395
[4-[1-(1-benzoyloxycyclohexyl)-2-(dimethylamino)ethyl]phenyl] 4-(methylcarbamoyloxy)benzoate
CID 15983532
[4-[2-(dimethylamino)-1-(1-hydroxycyclohexyl)ethyl]phenyl] 4-methylbenzoate;methylsulfinylmethane;hydrochloride
CID 66836883
(E)-but-2-enedioic acid;[4-[2-(dimethylamino)-1-(1-hydroxycyclohexyl)ethyl]phenyl] 4-methoxybenzoate
CID 71655996
[(1R)-2-(4-methylphenyl)-2-oxo-1-phenylethyl] 4-[(4-methylphenoxy)methyl]benzoate
CID 126185857
N-[(1R)-2-(dimethylamino)-1-phenylethyl]-4-phenylmethoxybenzamide
CID 8937208
(4-methylphenyl)-(4-phenylmethoxyphenyl)methanone
CID 58133168
4-[2-(dimethylamino)-1-(1-hydroxycyclohexyl)ethyl]phenol;[4-[2-(dimethylamino)-1-(1-hydroxycyclohexyl)ethyl]phenyl] 4-methylbenzoate;1-[2-(dimethylamino)-1-(4-methoxyphenyl)ethyl]cyclohexan-1-ol;1-[1-(4-methoxyphenyl)-2-(methylamino)ethyl]cyclohexan-1-ol;molecular hydrogen
CID 169430824
[1-(dimethylamino)-1-oxopropan-2-yl] 4-phenylmethoxybenzoate
CID 55392511
[4-[2-(dimethylamino)-1-(1-hydroxycyclohexyl)ethyl]phenyl] furan-2-carboxylate
CID 46221265
[(2R)-1-methoxy-1-oxopropan-2-yl] 4-phenylmethoxybenzoate
CID 14985162

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-4-[1-[(1R)-2-(dimethylamino)-1-(4-phenylmethoxyphenyl)ethyl]cyclohexyl]oxy-2,3-bis[(4-methylbenzoyl)oxy]-4-oxobutanoic acid?
The IUPAC name of (2S,3S)-4-[1-[(1R)-2-(dimethylamino)-1-(4-phenylmethoxyphenyl)ethyl]cyclohexyl]oxy-2,3-bis[(4-methylbenzoyl)oxy]-4-oxobutanoic acid (CID 69083063) is (2S,3S)-4-[1-[(1R)-2-(dimethylamino)-1-(4-phenylmethoxyphenyl)ethyl]cyclohexyl]oxy-2,3-bis[(4-methylbenzoyl)oxy]-4-oxobutanoic acid.
What is the SMILES notation for (2S,3S)-4-[1-[(1R)-2-(dimethylamino)-1-(4-phenylmethoxyphenyl)ethyl]cyclohexyl]oxy-2,3-bis[(4-methylbenzoyl)oxy]-4-oxobutanoic acid?
The canonical SMILES for (2S,3S)-4-[1-[(1R)-2-(dimethylamino)-1-(4-phenylmethoxyphenyl)ethyl]cyclohexyl]oxy-2,3-bis[(4-methylbenzoyl)oxy]-4-oxobutanoic acid is Cc1ccc(C(=O)O[C@H](C(=O)O)[C@H](OC(=O)c2ccc(C)cc2)C(=O)OC2([C@@H](CN(C)C)c3ccc(OCc4ccccc4)cc3)CCCCC2)cc1.
What is the InChIKey of (2S,3S)-4-[1-[(1R)-2-(dimethylamino)-1-(4-phenylmethoxyphenyl)ethyl]cyclohexyl]oxy-2,3-bis[(4-methylbenzoyl)oxy]-4-oxobutanoic acid?
The InChIKey is OPQWGELAXOLUDC-QXUSSCGESA-N. The full InChI is InChI=1S/C43H47NO9/c1-29-13-17-33(18-14-29)40(47)51-37(39(45)46)38(52-41(48)34-19-15-30(2)16-20-34)42(49)53-43(25-9-6-10-26-43)36(27-44(3)4)32-21-23-35(24-22-32)50-28-31-11-7-5-8-12-31/h5,7-8,11-24,36-38H,6,9-10,25-28H2,1-4H3,(H,45,46)/t36-,37-,38-/m0/s1.
What are the key properties of (2S,3S)-4-[1-[(1R)-2-(dimethylamino)-1-(4-phenylmethoxyphenyl)ethyl]cyclohexyl]oxy-2,3-bis[(4-methylbenzoyl)oxy]-4-oxobutanoic acid?
(2S,3S)-4-[1-[(1R)-2-(dimethylamino)-1-(4-phenylmethoxyphenyl)ethyl]cyclohexyl]oxy-2,3-bis[(4-methylbenzoyl)oxy]-4-oxobutanoic acid has a molecular weight of 721.85 g/mol, XLogP of 7.31, 15 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-4-[1-[(1R)-2-(dimethylamino)-1-(4-phenylmethoxyphenyl)ethyl]cyclohexyl]oxy-2,3-bis[(4-methylbenzoyl)oxy]-4-oxobutanoic acid is sourced from PubChem (CID 69083063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).