ethyl 3-[3-amino-4-(methylamino)-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-3-[4-methyl-3-[[methyl(phenylsulfanyl)amino]methyl]phenyl]propanoate

C33H43N3O5S — CID 146312599

IUPACethyl 3-[3-amino-4-(methylamino)-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-3-[4-methyl-3-[[methyl(phenylsulfanyl)amino]methyl]phenyl]propanoate
SMILESCCOC(=O)CC(c1ccc(C)c(CN(C)Sc2ccccc2)c1)c1cc(N)c(NC)c(OCC(=O)OC(C)(C)C)c1
InChIInChI=1S/C33H43N3O5S/c1-8-39-30(37)19-27(23-15-14-22(2)25(16-23)20-36(7)42-26-12-10-9-11-13-26)24-17-28(34)32(35-6)29(18-24)40-21-31(38)41-33(3,4)5/h9-18,27,35H,8,19-21,34H2,1-7H3
InChIKeyJHRQQWNNIDGZHC-UHFFFAOYSA-N
MW593.79 g/mol
LogP6.56
Rot. Bonds13

About ethyl 3-[3-amino-4-(methylamino)-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-3-[4-methyl-3-[[methyl(phenylsulfanyl)amino]methyl]phenyl]propanoate

ethyl 3-[3-amino-4-(methylamino)-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-3-[4-methyl-3-[[methyl(phenylsulfanyl)amino]methyl]phenyl]propanoate (PubChem CID 146312599) has the molecular formula C33H43N3O5S and a molecular weight of 593.79 g/mol. Its IUPAC name is ethyl 3-[3-amino-4-(methylamino)-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-3-[4-methyl-3-[[methyl(phenylsulfanyl)amino]methyl]phenyl]propanoate.

Molecular Properties

Compound Nameethyl 3-[3-amino-4-(methylamino)-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-3-[4-methyl-3-[[methyl(phenylsulfanyl)amino]methyl]phenyl]propanoate
PubChem CID146312599
Molecular FormulaC33H43N3O5S
Molecular Weight593.79 g/mol
Exact Mass593.29
IUPAC Nameethyl 3-[3-amino-4-(methylamino)-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-3-[4-methyl-3-[[methyl(phenylsulfanyl)amino]methyl]phenyl]propanoate
SMILESCCOC(=O)CC(c1ccc(C)c(CN(C)Sc2ccccc2)c1)c1cc(N)c(NC)c(OCC(=O)OC(C)(C)C)c1
InChIInChI=1S/C33H43N3O5S/c1-8-39-30(37)19-27(23-15-14-22(2)25(16-23)20-36(7)42-26-12-10-9-11-13-26)24-17-28(34)32(35-6)29(18-24)40-21-31(38)41-33(3,4)5/h9-18,27,35H,8,19-21,34H2,1-7H3
InChIKeyJHRQQWNNIDGZHC-UHFFFAOYSA-N
XLogP6.56
TPSA103.12 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.79
LogP ≤ 56.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3-amino-4-(methylamino)-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-3-[4-methyl-3-[[methyl(phenylsulfanyl)amino]methyl]phenyl]propanoate?
The IUPAC name of ethyl 3-[3-amino-4-(methylamino)-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-3-[4-methyl-3-[[methyl(phenylsulfanyl)amino]methyl]phenyl]propanoate (CID 146312599) is ethyl 3-[3-amino-4-(methylamino)-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-3-[4-methyl-3-[[methyl(phenylsulfanyl)amino]methyl]phenyl]propanoate.
What is the SMILES notation for ethyl 3-[3-amino-4-(methylamino)-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-3-[4-methyl-3-[[methyl(phenylsulfanyl)amino]methyl]phenyl]propanoate?
The canonical SMILES for ethyl 3-[3-amino-4-(methylamino)-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-3-[4-methyl-3-[[methyl(phenylsulfanyl)amino]methyl]phenyl]propanoate is CCOC(=O)CC(c1ccc(C)c(CN(C)Sc2ccccc2)c1)c1cc(N)c(NC)c(OCC(=O)OC(C)(C)C)c1.
What is the InChIKey of ethyl 3-[3-amino-4-(methylamino)-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-3-[4-methyl-3-[[methyl(phenylsulfanyl)amino]methyl]phenyl]propanoate?
The InChIKey is JHRQQWNNIDGZHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H43N3O5S/c1-8-39-30(37)19-27(23-15-14-22(2)25(16-23)20-36(7)42-26-12-10-9-11-13-26)24-17-28(34)32(35-6)29(18-24)40-21-31(38)41-33(3,4)5/h9-18,27,35H,8,19-21,34H2,1-7H3.
What are the key properties of ethyl 3-[3-amino-4-(methylamino)-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-3-[4-methyl-3-[[methyl(phenylsulfanyl)amino]methyl]phenyl]propanoate?
ethyl 3-[3-amino-4-(methylamino)-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-3-[4-methyl-3-[[methyl(phenylsulfanyl)amino]methyl]phenyl]propanoate has a molecular weight of 593.79 g/mol, XLogP of 6.56, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[3-amino-4-(methylamino)-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-3-[4-methyl-3-[[methyl(phenylsulfanyl)amino]methyl]phenyl]propanoate is sourced from PubChem (CID 146312599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).