ethyl 4-[(1S)-1-[[2-[(2R)-1-[[3-(4-carbamoyl-2-methylphenyl)-5-hydroxyphenyl]methyl]pyrrolidin-2-yl]acetyl]amino]ethyl]-2-hydroxybenzoate

C32H37N3O6 — CID 170764170

IUPACethyl 4-[(1S)-1-[[2-[(2R)-1-[[3-(4-carbamoyl-2-methylphenyl)-5-hydroxyphenyl]methyl]pyrrolidin-2-yl]acetyl]amino]ethyl]-2-hydroxybenzoate
SMILESCCOC(=O)c1ccc([C@H](C)NC(=O)C[C@H]2CCCN2Cc2cc(O)cc(-c3ccc(C(N)=O)cc3C)c2)cc1O
InChIInChI=1S/C32H37N3O6/c1-4-41-32(40)28-10-7-22(16-29(28)37)20(3)34-30(38)17-25-6-5-11-35(25)18-21-13-24(15-26(36)14-21)27-9-8-23(31(33)39)12-19(27)2/h7-10,12-16,20,25,36-37H,4-6,11,17-18H2,1-3H3,(H2,33,39)(H,34,38)/t20-,25+/m0/s1
InChIKeyAZLKAYCXNVCGMA-NBGIEHNGSA-N
MW559.66 g/mol
LogP4.58
Rot. Bonds10

About ethyl 4-[(1S)-1-[[2-[(2R)-1-[[3-(4-carbamoyl-2-methylphenyl)-5-hydroxyphenyl]methyl]pyrrolidin-2-yl]acetyl]amino]ethyl]-2-hydroxybenzoate

ethyl 4-[(1S)-1-[[2-[(2R)-1-[[3-(4-carbamoyl-2-methylphenyl)-5-hydroxyphenyl]methyl]pyrrolidin-2-yl]acetyl]amino]ethyl]-2-hydroxybenzoate (PubChem CID 170764170) has the molecular formula C32H37N3O6 and a molecular weight of 559.66 g/mol. Its IUPAC name is ethyl 4-[(1S)-1-[[2-[(2R)-1-[[3-(4-carbamoyl-2-methylphenyl)-5-hydroxyphenyl]methyl]pyrrolidin-2-yl]acetyl]amino]ethyl]-2-hydroxybenzoate.

Molecular Properties

Compound Nameethyl 4-[(1S)-1-[[2-[(2R)-1-[[3-(4-carbamoyl-2-methylphenyl)-5-hydroxyphenyl]methyl]pyrrolidin-2-yl]acetyl]amino]ethyl]-2-hydroxybenzoate
PubChem CID170764170
Molecular FormulaC32H37N3O6
Molecular Weight559.66 g/mol
Exact Mass559.27
IUPAC Nameethyl 4-[(1S)-1-[[2-[(2R)-1-[[3-(4-carbamoyl-2-methylphenyl)-5-hydroxyphenyl]methyl]pyrrolidin-2-yl]acetyl]amino]ethyl]-2-hydroxybenzoate
SMILESCCOC(=O)c1ccc([C@H](C)NC(=O)C[C@H]2CCCN2Cc2cc(O)cc(-c3ccc(C(N)=O)cc3C)c2)cc1O
InChIInChI=1S/C32H37N3O6/c1-4-41-32(40)28-10-7-22(16-29(28)37)20(3)34-30(38)17-25-6-5-11-35(25)18-21-13-24(15-26(36)14-21)27-9-8-23(31(33)39)12-19(27)2/h7-10,12-16,20,25,36-37H,4-6,11,17-18H2,1-3H3,(H2,33,39)(H,34,38)/t20-,25+/m0/s1
InChIKeyAZLKAYCXNVCGMA-NBGIEHNGSA-N
XLogP4.58
TPSA142.19 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.66
LogP ≤ 54.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(1S)-1-[[2-[(2R)-1-[[3-(4-carbamoyl-2-methylphenyl)-5-hydroxyphenyl]methyl]pyrrolidin-2-yl]acetyl]amino]ethyl]-2-hydroxybenzoate?
The IUPAC name of ethyl 4-[(1S)-1-[[2-[(2R)-1-[[3-(4-carbamoyl-2-methylphenyl)-5-hydroxyphenyl]methyl]pyrrolidin-2-yl]acetyl]amino]ethyl]-2-hydroxybenzoate (CID 170764170) is ethyl 4-[(1S)-1-[[2-[(2R)-1-[[3-(4-carbamoyl-2-methylphenyl)-5-hydroxyphenyl]methyl]pyrrolidin-2-yl]acetyl]amino]ethyl]-2-hydroxybenzoate.
What is the SMILES notation for ethyl 4-[(1S)-1-[[2-[(2R)-1-[[3-(4-carbamoyl-2-methylphenyl)-5-hydroxyphenyl]methyl]pyrrolidin-2-yl]acetyl]amino]ethyl]-2-hydroxybenzoate?
The canonical SMILES for ethyl 4-[(1S)-1-[[2-[(2R)-1-[[3-(4-carbamoyl-2-methylphenyl)-5-hydroxyphenyl]methyl]pyrrolidin-2-yl]acetyl]amino]ethyl]-2-hydroxybenzoate is CCOC(=O)c1ccc([C@H](C)NC(=O)C[C@H]2CCCN2Cc2cc(O)cc(-c3ccc(C(N)=O)cc3C)c2)cc1O.
What is the InChIKey of ethyl 4-[(1S)-1-[[2-[(2R)-1-[[3-(4-carbamoyl-2-methylphenyl)-5-hydroxyphenyl]methyl]pyrrolidin-2-yl]acetyl]amino]ethyl]-2-hydroxybenzoate?
The InChIKey is AZLKAYCXNVCGMA-NBGIEHNGSA-N. The full InChI is InChI=1S/C32H37N3O6/c1-4-41-32(40)28-10-7-22(16-29(28)37)20(3)34-30(38)17-25-6-5-11-35(25)18-21-13-24(15-26(36)14-21)27-9-8-23(31(33)39)12-19(27)2/h7-10,12-16,20,25,36-37H,4-6,11,17-18H2,1-3H3,(H2,33,39)(H,34,38)/t20-,25+/m0/s1.
What are the key properties of ethyl 4-[(1S)-1-[[2-[(2R)-1-[[3-(4-carbamoyl-2-methylphenyl)-5-hydroxyphenyl]methyl]pyrrolidin-2-yl]acetyl]amino]ethyl]-2-hydroxybenzoate?
ethyl 4-[(1S)-1-[[2-[(2R)-1-[[3-(4-carbamoyl-2-methylphenyl)-5-hydroxyphenyl]methyl]pyrrolidin-2-yl]acetyl]amino]ethyl]-2-hydroxybenzoate has a molecular weight of 559.66 g/mol, XLogP of 4.58, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(1S)-1-[[2-[(2R)-1-[[3-(4-carbamoyl-2-methylphenyl)-5-hydroxyphenyl]methyl]pyrrolidin-2-yl]acetyl]amino]ethyl]-2-hydroxybenzoate is sourced from PubChem (CID 170764170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).