[2,6-dichloro-4-[[(2S)-1-[2-(dimethylamino)ethoxy]-1-oxo-3-phenylpropan-2-yl]carbamoyl]-3-hydroxyphenyl] 4-[2-(methylamino)ethyl]benzoate

C30H33Cl2N3O6 — CID 139721363

IUPAC[2,6-dichloro-4-[[(2S)-1-[2-(dimethylamino)ethoxy]-1-oxo-3-phenylpropan-2-yl]carbamoyl]-3-hydroxyphenyl] 4-[2-(methylamino)ethyl]benzoate
SMILESCNCCc1ccc(C(=O)Oc2c(Cl)cc(C(=O)N[C@@H](Cc3ccccc3)C(=O)OCCN(C)C)c(O)c2Cl)cc1
InChIInChI=1S/C30H33Cl2N3O6/c1-33-14-13-19-9-11-21(12-10-19)29(38)41-27-23(31)18-22(26(36)25(27)32)28(37)34-24(17-20-7-5-4-6-8-20)30(39)40-16-15-35(2)3/h4-12,18,24,33,36H,13-17H2,1-3H3,(H,34,37)/t24-/m0/s1
InChIKeyBYQDNAUWLVFIHL-DEOSSOPVSA-N
MW602.52 g/mol
LogP4.13
Rot. Bonds13

About [2,6-dichloro-4-[[(2S)-1-[2-(dimethylamino)ethoxy]-1-oxo-3-phenylpropan-2-yl]carbamoyl]-3-hydroxyphenyl] 4-[2-(methylamino)ethyl]benzoate

[2,6-dichloro-4-[[(2S)-1-[2-(dimethylamino)ethoxy]-1-oxo-3-phenylpropan-2-yl]carbamoyl]-3-hydroxyphenyl] 4-[2-(methylamino)ethyl]benzoate (PubChem CID 139721363) has the molecular formula C30H33Cl2N3O6 and a molecular weight of 602.52 g/mol. Its IUPAC name is [2,6-dichloro-4-[[(2S)-1-[2-(dimethylamino)ethoxy]-1-oxo-3-phenylpropan-2-yl]carbamoyl]-3-hydroxyphenyl] 4-[2-(methylamino)ethyl]benzoate.

Molecular Properties

Compound Name[2,6-dichloro-4-[[(2S)-1-[2-(dimethylamino)ethoxy]-1-oxo-3-phenylpropan-2-yl]carbamoyl]-3-hydroxyphenyl] 4-[2-(methylamino)ethyl]benzoate
PubChem CID139721363
Molecular FormulaC30H33Cl2N3O6
Molecular Weight602.52 g/mol
Exact Mass601.17
IUPAC Name[2,6-dichloro-4-[[(2S)-1-[2-(dimethylamino)ethoxy]-1-oxo-3-phenylpropan-2-yl]carbamoyl]-3-hydroxyphenyl] 4-[2-(methylamino)ethyl]benzoate
SMILESCNCCc1ccc(C(=O)Oc2c(Cl)cc(C(=O)N[C@@H](Cc3ccccc3)C(=O)OCCN(C)C)c(O)c2Cl)cc1
InChIInChI=1S/C30H33Cl2N3O6/c1-33-14-13-19-9-11-21(12-10-19)29(38)41-27-23(31)18-22(26(36)25(27)32)28(37)34-24(17-20-7-5-4-6-8-20)30(39)40-16-15-35(2)3/h4-12,18,24,33,36H,13-17H2,1-3H3,(H,34,37)/t24-/m0/s1
InChIKeyBYQDNAUWLVFIHL-DEOSSOPVSA-N
XLogP4.13
TPSA117.20 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500602.52
LogP ≤ 54.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-[di(propan-2-yl)amino]ethyl (2S)-2-[[3,5-dichloro-2-hydroxy-4-[4-(methylamino)butoxy]benzoyl]amino]-3-phenylpropanoate
CID 59932458
2-(2-methoxyethoxy)ethyl (2S)-2-[[3,5-dichloro-4-[2-[ethyl(methyl)amino]ethoxy]-2-hydroxybenzoyl]amino]-3-phenylpropanoate
CID 58647145
benzyl 2-[[3,5-dichloro-2-hydroxy-4-[4-(methylamino)butoxy]benzoyl]amino]-3-phenylpropanoate
CID 22094813
(2S)-2-[[3,5-dichloro-2-hydroxy-4-[4-(methylamino)butoxy]benzoyl]amino]-3-phenylpropanoic acid
CID 58647158
methyl (2S)-2-[(3,5-dichloro-2-hydroxy-4-propoxybenzoyl)amino]-3-phenylpropanoate
CID 59932437
methyl (2S)-2-[(4-amino-3,5-dichloro-2-hydroxybenzoyl)amino]-3-phenylpropanoate
CID 91517144
methyl (2S)-2-[[3,5-dichloro-2-hydroxy-4-[5-(methylamino)pentyl]benzoyl]amino]-3-phenylpropanoate;hydrochloride
CID 87990003
methyl (2S)-2-[[3,5-dichloro-4-[4-(ethylamino)butoxy]-2-hydroxybenzoyl]amino]-3-phenylpropanoate
CID 58647163
methyl (2S)-2-[(3,5-dichloro-2-hydroxy-4-methylbenzoyl)amino]-3-phenylpropanoate
CID 59932404
cyclohexyl (2S)-2-[[3,5-dichloro-2-hydroxy-4-[4-(methylamino)butoxy]benzoyl]amino]-3-phenylpropanoate;molecular hydrogen;hydrochloride
CID 160528400
ethyl 2-[[3,5-dichloro-2-hydroxy-4-[2-(1-methylpiperidin-4-yl)ethoxy]benzoyl]amino]-3-phenylpropanoate
CID 22094827
ethyl (2R)-2-[[3-chloro-2-hydroxy-4-[4-(methylamino)butoxy]benzoyl]amino]-3-phenylpropanoate
CID 59901914

Frequently Asked Questions

What is the IUPAC name of [2,6-dichloro-4-[[(2S)-1-[2-(dimethylamino)ethoxy]-1-oxo-3-phenylpropan-2-yl]carbamoyl]-3-hydroxyphenyl] 4-[2-(methylamino)ethyl]benzoate?
The IUPAC name of [2,6-dichloro-4-[[(2S)-1-[2-(dimethylamino)ethoxy]-1-oxo-3-phenylpropan-2-yl]carbamoyl]-3-hydroxyphenyl] 4-[2-(methylamino)ethyl]benzoate (CID 139721363) is [2,6-dichloro-4-[[(2S)-1-[2-(dimethylamino)ethoxy]-1-oxo-3-phenylpropan-2-yl]carbamoyl]-3-hydroxyphenyl] 4-[2-(methylamino)ethyl]benzoate.
What is the SMILES notation for [2,6-dichloro-4-[[(2S)-1-[2-(dimethylamino)ethoxy]-1-oxo-3-phenylpropan-2-yl]carbamoyl]-3-hydroxyphenyl] 4-[2-(methylamino)ethyl]benzoate?
The canonical SMILES for [2,6-dichloro-4-[[(2S)-1-[2-(dimethylamino)ethoxy]-1-oxo-3-phenylpropan-2-yl]carbamoyl]-3-hydroxyphenyl] 4-[2-(methylamino)ethyl]benzoate is CNCCc1ccc(C(=O)Oc2c(Cl)cc(C(=O)N[C@@H](Cc3ccccc3)C(=O)OCCN(C)C)c(O)c2Cl)cc1.
What is the InChIKey of [2,6-dichloro-4-[[(2S)-1-[2-(dimethylamino)ethoxy]-1-oxo-3-phenylpropan-2-yl]carbamoyl]-3-hydroxyphenyl] 4-[2-(methylamino)ethyl]benzoate?
The InChIKey is BYQDNAUWLVFIHL-DEOSSOPVSA-N. The full InChI is InChI=1S/C30H33Cl2N3O6/c1-33-14-13-19-9-11-21(12-10-19)29(38)41-27-23(31)18-22(26(36)25(27)32)28(37)34-24(17-20-7-5-4-6-8-20)30(39)40-16-15-35(2)3/h4-12,18,24,33,36H,13-17H2,1-3H3,(H,34,37)/t24-/m0/s1.
What are the key properties of [2,6-dichloro-4-[[(2S)-1-[2-(dimethylamino)ethoxy]-1-oxo-3-phenylpropan-2-yl]carbamoyl]-3-hydroxyphenyl] 4-[2-(methylamino)ethyl]benzoate?
[2,6-dichloro-4-[[(2S)-1-[2-(dimethylamino)ethoxy]-1-oxo-3-phenylpropan-2-yl]carbamoyl]-3-hydroxyphenyl] 4-[2-(methylamino)ethyl]benzoate has a molecular weight of 602.52 g/mol, XLogP of 4.13, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2,6-dichloro-4-[[(2S)-1-[2-(dimethylamino)ethoxy]-1-oxo-3-phenylpropan-2-yl]carbamoyl]-3-hydroxyphenyl] 4-[2-(methylamino)ethyl]benzoate is sourced from PubChem (CID 139721363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).