2-[(6-fluoro-3-hydroxy-2H-isoindol-5-yl)amino]-2-[3-methoxy-4-[(2R)-1-[[3-(methylaminomethyl)phenyl]carbamoyloxy]propan-2-yl]phenyl]acetic acid

C29H31FN4O6 — CID 91534032

IUPAC2-[(6-fluoro-3-hydroxy-2H-isoindol-5-yl)amino]-2-[3-methoxy-4-[(2R)-1-[[3-(methylaminomethyl)phenyl]carbamoyloxy]propan-2-yl]phenyl]acetic acid
SMILESCNCc1cccc(NC(=O)OC[C@H](C)c2ccc(C(Nc3cc4c(O)[nH]cc4cc3F)C(=O)O)cc2OC)c1
InChIInChI=1S/C29H31FN4O6/c1-16(15-40-29(38)33-20-6-4-5-17(9-20)13-31-2)21-8-7-18(11-25(21)39-3)26(28(36)37)34-24-12-22-19(10-23(24)30)14-32-27(22)35/h4-12,14,16,26,31-32,34-35H,13,15H2,1-3H3,(H,33,38)(H,36,37)/t16-,26?/m0/s1
InChIKeyIOJAMJWYNLJFAC-AJWVYOOVSA-N
MW550.59 g/mol
LogP5.33
Rot. Bonds11

About 2-[(6-fluoro-3-hydroxy-2H-isoindol-5-yl)amino]-2-[3-methoxy-4-[(2R)-1-[[3-(methylaminomethyl)phenyl]carbamoyloxy]propan-2-yl]phenyl]acetic acid

2-[(6-fluoro-3-hydroxy-2H-isoindol-5-yl)amino]-2-[3-methoxy-4-[(2R)-1-[[3-(methylaminomethyl)phenyl]carbamoyloxy]propan-2-yl]phenyl]acetic acid (PubChem CID 91534032) has the molecular formula C29H31FN4O6 and a molecular weight of 550.59 g/mol. Its IUPAC name is 2-[(6-fluoro-3-hydroxy-2H-isoindol-5-yl)amino]-2-[3-methoxy-4-[(2R)-1-[[3-(methylaminomethyl)phenyl]carbamoyloxy]propan-2-yl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[(6-fluoro-3-hydroxy-2H-isoindol-5-yl)amino]-2-[3-methoxy-4-[(2R)-1-[[3-(methylaminomethyl)phenyl]carbamoyloxy]propan-2-yl]phenyl]acetic acid
PubChem CID91534032
Molecular FormulaC29H31FN4O6
Molecular Weight550.59 g/mol
Exact Mass550.22
IUPAC Name2-[(6-fluoro-3-hydroxy-2H-isoindol-5-yl)amino]-2-[3-methoxy-4-[(2R)-1-[[3-(methylaminomethyl)phenyl]carbamoyloxy]propan-2-yl]phenyl]acetic acid
SMILESCNCc1cccc(NC(=O)OC[C@H](C)c2ccc(C(Nc3cc4c(O)[nH]cc4cc3F)C(=O)O)cc2OC)c1
InChIInChI=1S/C29H31FN4O6/c1-16(15-40-29(38)33-20-6-4-5-17(9-20)13-31-2)21-8-7-18(11-25(21)39-3)26(28(36)37)34-24-12-22-19(10-23(24)30)14-32-27(22)35/h4-12,14,16,26,31-32,34-35H,13,15H2,1-3H3,(H,33,38)(H,36,37)/t16-,26?/m0/s1
InChIKeyIOJAMJWYNLJFAC-AJWVYOOVSA-N
XLogP5.33
TPSA144.94 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500550.59
LogP ≤ 55.33
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Analyze 2-[(6-fluoro-3-hydroxy-2H-isoindol-5-yl)amino]-2-[3-methoxy-4-[(2R)-1-[[3-(methylaminomethyl)phenyl]carbamoyloxy]propan-2-yl]phenyl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(6-fluoro-3-hydroxy-2H-isoindol-5-yl)amino]-2-[3-methoxy-4-[(2R)-1-[[3-(methylaminomethyl)phenyl]carbamoyloxy]propan-2-yl]phenyl]acetic acid?
The IUPAC name of 2-[(6-fluoro-3-hydroxy-2H-isoindol-5-yl)amino]-2-[3-methoxy-4-[(2R)-1-[[3-(methylaminomethyl)phenyl]carbamoyloxy]propan-2-yl]phenyl]acetic acid (CID 91534032) is 2-[(6-fluoro-3-hydroxy-2H-isoindol-5-yl)amino]-2-[3-methoxy-4-[(2R)-1-[[3-(methylaminomethyl)phenyl]carbamoyloxy]propan-2-yl]phenyl]acetic acid.
What is the SMILES notation for 2-[(6-fluoro-3-hydroxy-2H-isoindol-5-yl)amino]-2-[3-methoxy-4-[(2R)-1-[[3-(methylaminomethyl)phenyl]carbamoyloxy]propan-2-yl]phenyl]acetic acid?
The canonical SMILES for 2-[(6-fluoro-3-hydroxy-2H-isoindol-5-yl)amino]-2-[3-methoxy-4-[(2R)-1-[[3-(methylaminomethyl)phenyl]carbamoyloxy]propan-2-yl]phenyl]acetic acid is CNCc1cccc(NC(=O)OC[C@H](C)c2ccc(C(Nc3cc4c(O)[nH]cc4cc3F)C(=O)O)cc2OC)c1.
What is the InChIKey of 2-[(6-fluoro-3-hydroxy-2H-isoindol-5-yl)amino]-2-[3-methoxy-4-[(2R)-1-[[3-(methylaminomethyl)phenyl]carbamoyloxy]propan-2-yl]phenyl]acetic acid?
The InChIKey is IOJAMJWYNLJFAC-AJWVYOOVSA-N. The full InChI is InChI=1S/C29H31FN4O6/c1-16(15-40-29(38)33-20-6-4-5-17(9-20)13-31-2)21-8-7-18(11-25(21)39-3)26(28(36)37)34-24-12-22-19(10-23(24)30)14-32-27(22)35/h4-12,14,16,26,31-32,34-35H,13,15H2,1-3H3,(H,33,38)(H,36,37)/t16-,26?/m0/s1.
What are the key properties of 2-[(6-fluoro-3-hydroxy-2H-isoindol-5-yl)amino]-2-[3-methoxy-4-[(2R)-1-[[3-(methylaminomethyl)phenyl]carbamoyloxy]propan-2-yl]phenyl]acetic acid?
2-[(6-fluoro-3-hydroxy-2H-isoindol-5-yl)amino]-2-[3-methoxy-4-[(2R)-1-[[3-(methylaminomethyl)phenyl]carbamoyloxy]propan-2-yl]phenyl]acetic acid has a molecular weight of 550.59 g/mol, XLogP of 5.33, 11 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-fluoro-3-hydroxy-2H-isoindol-5-yl)amino]-2-[3-methoxy-4-[(2R)-1-[[3-(methylaminomethyl)phenyl]carbamoyloxy]propan-2-yl]phenyl]acetic acid is sourced from PubChem (CID 91534032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).