methyl (4S)-5-amino-4-[7-[[3-(oxan-2-yloxymethyl)-1,2-oxazol-5-yl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate

C24H29N3O8 — CID 67334737

IUPACmethyl (4S)-5-amino-4-[7-[[3-(oxan-2-yloxymethyl)-1,2-oxazol-5-yl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate
SMILESCOC(=O)CC[C@@H](C(N)=O)N1Cc2c(OCc3cc(COC4CCCCO4)no3)cccc2C1=O
InChIInChI=1S/C24H29N3O8/c1-31-21(28)9-8-19(23(25)29)27-12-18-17(24(27)30)5-4-6-20(18)33-14-16-11-15(26-35-16)13-34-22-7-2-3-10-32-22/h4-6,11,19,22H,2-3,7-10,12-14H2,1H3,(H2,25,29)/t19-,22?/m0/s1
InChIKeyNOBZRVYSMUKZDQ-YDNXMHBPSA-N
MW487.51 g/mol
LogP2.06
Rot. Bonds11

About methyl (4S)-5-amino-4-[7-[[3-(oxan-2-yloxymethyl)-1,2-oxazol-5-yl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate

methyl (4S)-5-amino-4-[7-[[3-(oxan-2-yloxymethyl)-1,2-oxazol-5-yl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate (PubChem CID 67334737) has the molecular formula C24H29N3O8 and a molecular weight of 487.51 g/mol. Its IUPAC name is methyl (4S)-5-amino-4-[7-[[3-(oxan-2-yloxymethyl)-1,2-oxazol-5-yl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate.

Molecular Properties

Compound Namemethyl (4S)-5-amino-4-[7-[[3-(oxan-2-yloxymethyl)-1,2-oxazol-5-yl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate
PubChem CID67334737
Molecular FormulaC24H29N3O8
Molecular Weight487.51 g/mol
Exact Mass487.20
IUPAC Namemethyl (4S)-5-amino-4-[7-[[3-(oxan-2-yloxymethyl)-1,2-oxazol-5-yl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate
SMILESCOC(=O)CC[C@@H](C(N)=O)N1Cc2c(OCc3cc(COC4CCCCO4)no3)cccc2C1=O
InChIInChI=1S/C24H29N3O8/c1-31-21(28)9-8-19(23(25)29)27-12-18-17(24(27)30)5-4-6-20(18)33-14-16-11-15(26-35-16)13-34-22-7-2-3-10-32-22/h4-6,11,19,22H,2-3,7-10,12-14H2,1H3,(H2,25,29)/t19-,22?/m0/s1
InChIKeyNOBZRVYSMUKZDQ-YDNXMHBPSA-N
XLogP2.06
TPSA143.42 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.51
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze methyl (4S)-5-amino-4-[7-[[3-(oxan-2-yloxymethyl)-1,2-oxazol-5-yl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (4S)-5-amino-4-[7-[[3-(oxan-2-yloxymethyl)-1,2-oxazol-5-yl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate?
The IUPAC name of methyl (4S)-5-amino-4-[7-[[3-(oxan-2-yloxymethyl)-1,2-oxazol-5-yl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate (CID 67334737) is methyl (4S)-5-amino-4-[7-[[3-(oxan-2-yloxymethyl)-1,2-oxazol-5-yl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate.
What is the SMILES notation for methyl (4S)-5-amino-4-[7-[[3-(oxan-2-yloxymethyl)-1,2-oxazol-5-yl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate?
The canonical SMILES for methyl (4S)-5-amino-4-[7-[[3-(oxan-2-yloxymethyl)-1,2-oxazol-5-yl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate is COC(=O)CC[C@@H](C(N)=O)N1Cc2c(OCc3cc(COC4CCCCO4)no3)cccc2C1=O.
What is the InChIKey of methyl (4S)-5-amino-4-[7-[[3-(oxan-2-yloxymethyl)-1,2-oxazol-5-yl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate?
The InChIKey is NOBZRVYSMUKZDQ-YDNXMHBPSA-N. The full InChI is InChI=1S/C24H29N3O8/c1-31-21(28)9-8-19(23(25)29)27-12-18-17(24(27)30)5-4-6-20(18)33-14-16-11-15(26-35-16)13-34-22-7-2-3-10-32-22/h4-6,11,19,22H,2-3,7-10,12-14H2,1H3,(H2,25,29)/t19-,22?/m0/s1.
What are the key properties of methyl (4S)-5-amino-4-[7-[[3-(oxan-2-yloxymethyl)-1,2-oxazol-5-yl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate?
methyl (4S)-5-amino-4-[7-[[3-(oxan-2-yloxymethyl)-1,2-oxazol-5-yl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate has a molecular weight of 487.51 g/mol, XLogP of 2.06, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S)-5-amino-4-[7-[[3-(oxan-2-yloxymethyl)-1,2-oxazol-5-yl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate is sourced from PubChem (CID 67334737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).