5-amino-4-[6-[2-[methyl-[(1S,5R)-3-oxabicyclo[3.1.0]hexane-6-carbonyl]amino]acetyl]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoic acid

C22H25N3O7 — CID 174233010

IUPAC5-amino-4-[6-[2-[methyl-[(1S,5R)-3-oxabicyclo[3.1.0]hexane-6-carbonyl]amino]acetyl]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoic acid
SMILESCN(CC(=O)c1ccc2c(c1)CN(C(CCC(=O)O)C(N)=O)C2=O)C(=O)C1[C@H]2COC[C@@H]12
InChIInChI=1S/C22H25N3O7/c1-24(22(31)19-14-9-32-10-15(14)19)8-17(26)11-2-3-13-12(6-11)7-25(21(13)30)16(20(23)29)4-5-18(27)28/h2-3,6,14-16,19H,4-5,7-10H2,1H3,(H2,23,29)(H,27,28)/t14-,15+,16?,19?
InChIKeyJNIKZZSMVGHULR-JOUKPKRSSA-N
MW443.46 g/mol
LogP-0.11
Rot. Bonds9

About 5-amino-4-[6-[2-[methyl-[(1S,5R)-3-oxabicyclo[3.1.0]hexane-6-carbonyl]amino]acetyl]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoic acid

5-amino-4-[6-[2-[methyl-[(1S,5R)-3-oxabicyclo[3.1.0]hexane-6-carbonyl]amino]acetyl]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoic acid (PubChem CID 174233010) has the molecular formula C22H25N3O7 and a molecular weight of 443.46 g/mol. Its IUPAC name is 5-amino-4-[6-[2-[methyl-[(1S,5R)-3-oxabicyclo[3.1.0]hexane-6-carbonyl]amino]acetyl]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoic acid.

Molecular Properties

Compound Name5-amino-4-[6-[2-[methyl-[(1S,5R)-3-oxabicyclo[3.1.0]hexane-6-carbonyl]amino]acetyl]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoic acid
PubChem CID174233010
Molecular FormulaC22H25N3O7
Molecular Weight443.46 g/mol
Exact Mass443.17
IUPAC Name5-amino-4-[6-[2-[methyl-[(1S,5R)-3-oxabicyclo[3.1.0]hexane-6-carbonyl]amino]acetyl]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoic acid
SMILESCN(CC(=O)c1ccc2c(c1)CN(C(CCC(=O)O)C(N)=O)C2=O)C(=O)C1[C@H]2COC[C@@H]12
InChIInChI=1S/C22H25N3O7/c1-24(22(31)19-14-9-32-10-15(14)19)8-17(26)11-2-3-13-12(6-11)7-25(21(13)30)16(20(23)29)4-5-18(27)28/h2-3,6,14-16,19H,4-5,7-10H2,1H3,(H2,23,29)(H,27,28)/t14-,15+,16?,19?
InChIKeyJNIKZZSMVGHULR-JOUKPKRSSA-N
XLogP-0.11
TPSA147.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.46
LogP ≤ 5-0.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 5-amino-4-[6-[2-[methyl-[(1S,5R)-3-oxabicyclo[3.1.0]hexane-6-carbonyl]amino]acetyl]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoic acid with MolForge

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Related Compounds

(4S)-5-amino-4-[6-[6-(dimethoxymethyl)-2-azaspiro[3.3]heptan-2-yl]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoic acid
CID 174224657
5-amino-4-[6-[5-(2,2-difluoro-1,3-benzodioxol-5-yl)-1-methylpyrazol-4-yl]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoic acid
CID 174232998
(4S)-5-amino-4-[6-[6-amino-3-cyano-5-(trifluoromethyl)-2-pyridinyl]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoic acid
CID 170171332
(2R)-2-[6-(methylamino)-3-oxo-1H-isoindol-2-yl]pentanedioic acid
CID 135722638
methyl 5-amino-5-oxo-4-(3-oxo-6-phenyl-1H-isoindol-2-yl)pentanoate
CID 170631434
tert-butyl 5-amino-4-(6-methyl-3-oxo-1H-isoindol-2-yl)-5-oxopentanoate
CID 159945708
5-amino-4-(7-bromo-5,6-difluoro-3-oxo-1H-isoindol-2-yl)-5-oxopentanoic acid
CID 146571559
tert-butyl (4S)-5-amino-4-[6-(bromomethyl)-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate
CID 177341433
5-amino-4-[7-fluoro-6-[4-(hydroxymethyl)-2-pyridinyl]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoic acid
CID 175258296
4-hydroxy-2-[3-oxo-6-(2-oxocyclohexyl)oxy-1H-isoindol-2-yl]butanamide
CID 166469738
tert-butyl (4S)-5-amino-5-oxo-4-(3-oxo-6-piperidin-1-yl-1H-isoindol-2-yl)pentanoate
CID 174272915
tert-butyl (4S)-5-amino-4-[6-(1,4-dioxaspiro[4.5]decan-8-yl)-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate
CID 134579626

Frequently Asked Questions

What is the IUPAC name of 5-amino-4-[6-[2-[methyl-[(1S,5R)-3-oxabicyclo[3.1.0]hexane-6-carbonyl]amino]acetyl]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoic acid?
The IUPAC name of 5-amino-4-[6-[2-[methyl-[(1S,5R)-3-oxabicyclo[3.1.0]hexane-6-carbonyl]amino]acetyl]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoic acid (CID 174233010) is 5-amino-4-[6-[2-[methyl-[(1S,5R)-3-oxabicyclo[3.1.0]hexane-6-carbonyl]amino]acetyl]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoic acid.
What is the SMILES notation for 5-amino-4-[6-[2-[methyl-[(1S,5R)-3-oxabicyclo[3.1.0]hexane-6-carbonyl]amino]acetyl]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoic acid?
The canonical SMILES for 5-amino-4-[6-[2-[methyl-[(1S,5R)-3-oxabicyclo[3.1.0]hexane-6-carbonyl]amino]acetyl]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoic acid is CN(CC(=O)c1ccc2c(c1)CN(C(CCC(=O)O)C(N)=O)C2=O)C(=O)C1[C@H]2COC[C@@H]12.
What is the InChIKey of 5-amino-4-[6-[2-[methyl-[(1S,5R)-3-oxabicyclo[3.1.0]hexane-6-carbonyl]amino]acetyl]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoic acid?
The InChIKey is JNIKZZSMVGHULR-JOUKPKRSSA-N. The full InChI is InChI=1S/C22H25N3O7/c1-24(22(31)19-14-9-32-10-15(14)19)8-17(26)11-2-3-13-12(6-11)7-25(21(13)30)16(20(23)29)4-5-18(27)28/h2-3,6,14-16,19H,4-5,7-10H2,1H3,(H2,23,29)(H,27,28)/t14-,15+,16?,19?.
What are the key properties of 5-amino-4-[6-[2-[methyl-[(1S,5R)-3-oxabicyclo[3.1.0]hexane-6-carbonyl]amino]acetyl]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoic acid?
5-amino-4-[6-[2-[methyl-[(1S,5R)-3-oxabicyclo[3.1.0]hexane-6-carbonyl]amino]acetyl]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoic acid has a molecular weight of 443.46 g/mol, XLogP of -0.11, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-4-[6-[2-[methyl-[(1S,5R)-3-oxabicyclo[3.1.0]hexane-6-carbonyl]amino]acetyl]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoic acid is sourced from PubChem (CID 174233010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).