(2S,3S)-2-[5-[2-[2-[(1S,2S)-1-carboxy-2-methylbutyl]-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]-3-methylpentanoic acid

C31H28F6N2O8 — CID 102177403

IUPAC(2S,3S)-2-[5-[2-[2-[(1S,2S)-1-carboxy-2-methylbutyl]-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]-3-methylpentanoic acid
SMILESCC[C@H](C)[C@@H](C(=O)O)N1C(=O)c2ccc(C(c3ccc4c(c3)C(=O)N([C@H](C(=O)O)[C@@H](C)CC)C4=O)(C(F)(F)F)C(F)(F)F)cc2C1=O
InChIInChI=1S/C31H28F6N2O8/c1-5-13(3)21(27(44)45)38-23(40)17-9-7-15(11-19(17)25(38)42)29(30(32,33)34,31(35,36)37)16-8-10-18-20(12-16)26(43)39(24(18)41)22(28(46)47)14(4)6-2/h7-14,21-22H,5-6H2,1-4H3,(H,44,45)(H,46,47)/t13-,14-,21-,22-/m0/s1
InChIKeyYHIBPXRGDIYQMD-WJWAULOUSA-N
MW670.56 g/mol
LogP5.29
Rot. Bonds10

About (2S,3S)-2-[5-[2-[2-[(1S,2S)-1-carboxy-2-methylbutyl]-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]-3-methylpentanoic acid

(2S,3S)-2-[5-[2-[2-[(1S,2S)-1-carboxy-2-methylbutyl]-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]-3-methylpentanoic acid (PubChem CID 102177403) has the molecular formula C31H28F6N2O8 and a molecular weight of 670.56 g/mol. Its IUPAC name is (2S,3S)-2-[5-[2-[2-[(1S,2S)-1-carboxy-2-methylbutyl]-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]-3-methylpentanoic acid.

Molecular Properties

Compound Name(2S,3S)-2-[5-[2-[2-[(1S,2S)-1-carboxy-2-methylbutyl]-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]-3-methylpentanoic acid
PubChem CID102177403
Molecular FormulaC31H28F6N2O8
Molecular Weight670.56 g/mol
Exact Mass670.17
IUPAC Name(2S,3S)-2-[5-[2-[2-[(1S,2S)-1-carboxy-2-methylbutyl]-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]-3-methylpentanoic acid
SMILESCC[C@H](C)[C@@H](C(=O)O)N1C(=O)c2ccc(C(c3ccc4c(c3)C(=O)N([C@H](C(=O)O)[C@@H](C)CC)C4=O)(C(F)(F)F)C(F)(F)F)cc2C1=O
InChIInChI=1S/C31H28F6N2O8/c1-5-13(3)21(27(44)45)38-23(40)17-9-7-15(11-19(17)25(38)42)29(30(32,33)34,31(35,36)37)16-8-10-18-20(12-16)26(43)39(24(18)41)22(28(46)47)14(4)6-2/h7-14,21-22H,5-6H2,1-4H3,(H,44,45)(H,46,47)/t13-,14-,21-,22-/m0/s1
InChIKeyYHIBPXRGDIYQMD-WJWAULOUSA-N
XLogP5.29
TPSA149.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.56
LogP ≤ 55.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2S,3S)-2-[5-[2-[2-[(1S,2S)-1-carboxy-2-methylbutyl]-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]-3-methylpentanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-[5-[2-[2-[(1S,2S)-1-carboxy-2-methylbutyl]-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]-3-methylpentanoic acid?
The IUPAC name of (2S,3S)-2-[5-[2-[2-[(1S,2S)-1-carboxy-2-methylbutyl]-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]-3-methylpentanoic acid (CID 102177403) is (2S,3S)-2-[5-[2-[2-[(1S,2S)-1-carboxy-2-methylbutyl]-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]-3-methylpentanoic acid.
What is the SMILES notation for (2S,3S)-2-[5-[2-[2-[(1S,2S)-1-carboxy-2-methylbutyl]-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]-3-methylpentanoic acid?
The canonical SMILES for (2S,3S)-2-[5-[2-[2-[(1S,2S)-1-carboxy-2-methylbutyl]-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]-3-methylpentanoic acid is CC[C@H](C)[C@@H](C(=O)O)N1C(=O)c2ccc(C(c3ccc4c(c3)C(=O)N([C@H](C(=O)O)[C@@H](C)CC)C4=O)(C(F)(F)F)C(F)(F)F)cc2C1=O.
What is the InChIKey of (2S,3S)-2-[5-[2-[2-[(1S,2S)-1-carboxy-2-methylbutyl]-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]-3-methylpentanoic acid?
The InChIKey is YHIBPXRGDIYQMD-WJWAULOUSA-N. The full InChI is InChI=1S/C31H28F6N2O8/c1-5-13(3)21(27(44)45)38-23(40)17-9-7-15(11-19(17)25(38)42)29(30(32,33)34,31(35,36)37)16-8-10-18-20(12-16)26(43)39(24(18)41)22(28(46)47)14(4)6-2/h7-14,21-22H,5-6H2,1-4H3,(H,44,45)(H,46,47)/t13-,14-,21-,22-/m0/s1.
What are the key properties of (2S,3S)-2-[5-[2-[2-[(1S,2S)-1-carboxy-2-methylbutyl]-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]-3-methylpentanoic acid?
(2S,3S)-2-[5-[2-[2-[(1S,2S)-1-carboxy-2-methylbutyl]-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]-3-methylpentanoic acid has a molecular weight of 670.56 g/mol, XLogP of 5.29, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-[5-[2-[2-[(1S,2S)-1-carboxy-2-methylbutyl]-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]-3-methylpentanoic acid is sourced from PubChem (CID 102177403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).