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

C34H39FN4O8 — CID 91596026

IUPAC2-[(6-fluoro-3-hydroxy-2H-isoindol-5-yl)amino]-2-[3-methoxy-4-[(2R)-1-[[3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]carbamoyloxy]propan-2-yl]phenyl]acetic acid
SMILESCOc1cc(C(Nc2cc3c(O)[nH]cc3cc2F)C(=O)O)ccc1[C@@H](C)COC(=O)Nc1cccc(CN(C)C(=O)OC(C)(C)C)c1
InChIInChI=1S/C34H39FN4O8/c1-19(18-46-32(43)37-23-9-7-8-20(12-23)17-39(5)33(44)47-34(2,3)4)24-11-10-21(14-28(24)45-6)29(31(41)42)38-27-15-25-22(13-26(27)35)16-36-30(25)40/h7-16,19,29,36,38,40H,17-18H2,1-6H3,(H,37,43)(H,41,42)/t19-,29?/m0/s1
InChIKeyOYZQFTIVTNWGIW-KCHZNAQISA-N
MW650.70 g/mol
LogP6.98
Rot. Bonds11

About 2-[(6-fluoro-3-hydroxy-2H-isoindol-5-yl)amino]-2-[3-methoxy-4-[(2R)-1-[[3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]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-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]carbamoyloxy]propan-2-yl]phenyl]acetic acid (PubChem CID 91596026) has the molecular formula C34H39FN4O8 and a molecular weight of 650.70 g/mol. Its IUPAC name is 2-[(6-fluoro-3-hydroxy-2H-isoindol-5-yl)amino]-2-[3-methoxy-4-[(2R)-1-[[3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]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-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]carbamoyloxy]propan-2-yl]phenyl]acetic acid
PubChem CID91596026
Molecular FormulaC34H39FN4O8
Molecular Weight650.70 g/mol
Exact Mass650.28
IUPAC Name2-[(6-fluoro-3-hydroxy-2H-isoindol-5-yl)amino]-2-[3-methoxy-4-[(2R)-1-[[3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]carbamoyloxy]propan-2-yl]phenyl]acetic acid
SMILESCOc1cc(C(Nc2cc3c(O)[nH]cc3cc2F)C(=O)O)ccc1[C@@H](C)COC(=O)Nc1cccc(CN(C)C(=O)OC(C)(C)C)c1
InChIInChI=1S/C34H39FN4O8/c1-19(18-46-32(43)37-23-9-7-8-20(12-23)17-39(5)33(44)47-34(2,3)4)24-11-10-21(14-28(24)45-6)29(31(41)42)38-27-15-25-22(13-26(27)35)16-36-30(25)40/h7-16,19,29,36,38,40H,17-18H2,1-6H3,(H,37,43)(H,41,42)/t19-,29?/m0/s1
InChIKeyOYZQFTIVTNWGIW-KCHZNAQISA-N
XLogP6.98
TPSA162.45 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.70
LogP ≤ 56.98
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze 2-[(6-fluoro-3-hydroxy-2H-isoindol-5-yl)amino]-2-[3-methoxy-4-[(2R)-1-[[3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]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-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]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-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]carbamoyloxy]propan-2-yl]phenyl]acetic acid (CID 91596026) is 2-[(6-fluoro-3-hydroxy-2H-isoindol-5-yl)amino]-2-[3-methoxy-4-[(2R)-1-[[3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]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-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]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-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]carbamoyloxy]propan-2-yl]phenyl]acetic acid is COc1cc(C(Nc2cc3c(O)[nH]cc3cc2F)C(=O)O)ccc1[C@@H](C)COC(=O)Nc1cccc(CN(C)C(=O)OC(C)(C)C)c1.
What is the InChIKey of 2-[(6-fluoro-3-hydroxy-2H-isoindol-5-yl)amino]-2-[3-methoxy-4-[(2R)-1-[[3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]carbamoyloxy]propan-2-yl]phenyl]acetic acid?
The InChIKey is OYZQFTIVTNWGIW-KCHZNAQISA-N. The full InChI is InChI=1S/C34H39FN4O8/c1-19(18-46-32(43)37-23-9-7-8-20(12-23)17-39(5)33(44)47-34(2,3)4)24-11-10-21(14-28(24)45-6)29(31(41)42)38-27-15-25-22(13-26(27)35)16-36-30(25)40/h7-16,19,29,36,38,40H,17-18H2,1-6H3,(H,37,43)(H,41,42)/t19-,29?/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-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]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-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]carbamoyloxy]propan-2-yl]phenyl]acetic acid has a molecular weight of 650.70 g/mol, XLogP of 6.98, 11 rotatable bonds, 5 hydrogen bond donors, and 8 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-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]carbamoyloxy]propan-2-yl]phenyl]acetic acid is sourced from PubChem (CID 91596026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).