2-[[3-tert-butyl-5-[2-[6-(dimethylamino)-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]-2-hydroxyphenyl]methyl-methylsulfonylamino]acetic acid

C28H37N5O7S — CID 87284786

IUPAC2-[[3-tert-butyl-5-[2-[6-(dimethylamino)-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]-2-hydroxyphenyl]methyl-methylsulfonylamino]acetic acid
SMILES[H]/N=C1/c2cc(C(=O)NC)c(N(C)C)cc2CN1CC(=O)c1cc(CN(CC(=O)O)S(C)(=O)=O)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C28H37N5O7S/c1-28(2,3)21-9-16(8-18(25(21)37)13-33(15-24(35)36)41(7,39)40)23(34)14-32-12-17-10-22(31(5)6)20(27(38)30-4)11-19(17)26(32)29/h8-11,29,37H,12-15H2,1-7H3,(H,30,38)(H,35,36)/b29-26-
InChIKeyJKGMCMSTMQTSDR-WCTVFOPTSA-N
MW587.70 g/mol
LogP1.99
Rot. Bonds10

About 2-[[3-tert-butyl-5-[2-[6-(dimethylamino)-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]-2-hydroxyphenyl]methyl-methylsulfonylamino]acetic acid

2-[[3-tert-butyl-5-[2-[6-(dimethylamino)-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]-2-hydroxyphenyl]methyl-methylsulfonylamino]acetic acid (PubChem CID 87284786) has the molecular formula C28H37N5O7S and a molecular weight of 587.70 g/mol. Its IUPAC name is 2-[[3-tert-butyl-5-[2-[6-(dimethylamino)-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]-2-hydroxyphenyl]methyl-methylsulfonylamino]acetic acid.

Molecular Properties

Compound Name2-[[3-tert-butyl-5-[2-[6-(dimethylamino)-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]-2-hydroxyphenyl]methyl-methylsulfonylamino]acetic acid
PubChem CID87284786
Molecular FormulaC28H37N5O7S
Molecular Weight587.70 g/mol
Exact Mass587.24
IUPAC Name2-[[3-tert-butyl-5-[2-[6-(dimethylamino)-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]-2-hydroxyphenyl]methyl-methylsulfonylamino]acetic acid
SMILES[H]/N=C1/c2cc(C(=O)NC)c(N(C)C)cc2CN1CC(=O)c1cc(CN(CC(=O)O)S(C)(=O)=O)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C28H37N5O7S/c1-28(2,3)21-9-16(8-18(25(21)37)13-33(15-24(35)36)41(7,39)40)23(34)14-32-12-17-10-22(31(5)6)20(27(38)30-4)11-19(17)26(32)29/h8-11,29,37H,12-15H2,1-7H3,(H,30,38)(H,35,36)/b29-26-
InChIKeyJKGMCMSTMQTSDR-WCTVFOPTSA-N
XLogP1.99
TPSA171.41 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500587.70
LogP ≤ 51.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-tert-butyl-5-[2-[6-(dimethylamino)-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]-2-hydroxyphenyl]methyl-methylsulfonylamino]acetic acid?
The IUPAC name of 2-[[3-tert-butyl-5-[2-[6-(dimethylamino)-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]-2-hydroxyphenyl]methyl-methylsulfonylamino]acetic acid (CID 87284786) is 2-[[3-tert-butyl-5-[2-[6-(dimethylamino)-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]-2-hydroxyphenyl]methyl-methylsulfonylamino]acetic acid.
What is the SMILES notation for 2-[[3-tert-butyl-5-[2-[6-(dimethylamino)-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]-2-hydroxyphenyl]methyl-methylsulfonylamino]acetic acid?
The canonical SMILES for 2-[[3-tert-butyl-5-[2-[6-(dimethylamino)-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]-2-hydroxyphenyl]methyl-methylsulfonylamino]acetic acid is [H]/N=C1/c2cc(C(=O)NC)c(N(C)C)cc2CN1CC(=O)c1cc(CN(CC(=O)O)S(C)(=O)=O)c(O)c(C(C)(C)C)c1.
What is the InChIKey of 2-[[3-tert-butyl-5-[2-[6-(dimethylamino)-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]-2-hydroxyphenyl]methyl-methylsulfonylamino]acetic acid?
The InChIKey is JKGMCMSTMQTSDR-WCTVFOPTSA-N. The full InChI is InChI=1S/C28H37N5O7S/c1-28(2,3)21-9-16(8-18(25(21)37)13-33(15-24(35)36)41(7,39)40)23(34)14-32-12-17-10-22(31(5)6)20(27(38)30-4)11-19(17)26(32)29/h8-11,29,37H,12-15H2,1-7H3,(H,30,38)(H,35,36)/b29-26-.
What are the key properties of 2-[[3-tert-butyl-5-[2-[6-(dimethylamino)-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]-2-hydroxyphenyl]methyl-methylsulfonylamino]acetic acid?
2-[[3-tert-butyl-5-[2-[6-(dimethylamino)-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]-2-hydroxyphenyl]methyl-methylsulfonylamino]acetic acid has a molecular weight of 587.70 g/mol, XLogP of 1.99, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-tert-butyl-5-[2-[6-(dimethylamino)-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]-2-hydroxyphenyl]methyl-methylsulfonylamino]acetic acid is sourced from PubChem (CID 87284786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).