3-(7-amino-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione;benzyl N-[2-(1,5-diamino-1,5-dioxopentan-3-yl)-1-oxo-3H-isoindol-4-yl]carbamate

C34H35N7O8 — CID 67480487

IUPAC3-(7-amino-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione;benzyl N-[2-(1,5-diamino-1,5-dioxopentan-3-yl)-1-oxo-3H-isoindol-4-yl]carbamate
SMILESNC(=O)CC(CC(N)=O)N1Cc2c(NC(=O)OCc3ccccc3)cccc2C1=O.Nc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O
InChIInChI=1S/C21H22N4O5.C13H13N3O3/c22-18(26)9-14(10-19(23)27)25-11-16-15(20(25)28)7-4-8-17(16)24-21(29)30-12-13-5-2-1-3-6-13;14-9-3-1-2-7-8(9)6-16(13(7)19)10-4-5-11(17)15-12(10)18/h1-8,14H,9-12H2,(H2,22,26)(H2,23,27)(H,24,29);1-3,10H,4-6,14H2,(H,15,17,18)
InChIKeyJMTSOSGUTHGDCN-UHFFFAOYSA-N
MW669.70 g/mol
LogP1.54
Rot. Bonds9

About 3-(7-amino-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione;benzyl N-[2-(1,5-diamino-1,5-dioxopentan-3-yl)-1-oxo-3H-isoindol-4-yl]carbamate

3-(7-amino-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione;benzyl N-[2-(1,5-diamino-1,5-dioxopentan-3-yl)-1-oxo-3H-isoindol-4-yl]carbamate (PubChem CID 67480487) has the molecular formula C34H35N7O8 and a molecular weight of 669.70 g/mol. Its IUPAC name is 3-(7-amino-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione;benzyl N-[2-(1,5-diamino-1,5-dioxopentan-3-yl)-1-oxo-3H-isoindol-4-yl]carbamate.

Molecular Properties

Compound Name3-(7-amino-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione;benzyl N-[2-(1,5-diamino-1,5-dioxopentan-3-yl)-1-oxo-3H-isoindol-4-yl]carbamate
PubChem CID67480487
Molecular FormulaC34H35N7O8
Molecular Weight669.70 g/mol
Exact Mass669.25
IUPAC Name3-(7-amino-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione;benzyl N-[2-(1,5-diamino-1,5-dioxopentan-3-yl)-1-oxo-3H-isoindol-4-yl]carbamate
SMILESNC(=O)CC(CC(N)=O)N1Cc2c(NC(=O)OCc3ccccc3)cccc2C1=O.Nc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O
InChIInChI=1S/C21H22N4O5.C13H13N3O3/c22-18(26)9-14(10-19(23)27)25-11-16-15(20(25)28)7-4-8-17(16)24-21(29)30-12-13-5-2-1-3-6-13;14-9-3-1-2-7-8(9)6-16(13(7)19)10-4-5-11(17)15-12(10)18/h1-8,14H,9-12H2,(H2,22,26)(H2,23,27)(H,24,29);1-3,10H,4-6,14H2,(H,15,17,18)
InChIKeyJMTSOSGUTHGDCN-UHFFFAOYSA-N
XLogP1.54
TPSA237.32 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500669.70
LogP ≤ 51.54
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(7-amino-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione;benzyl N-[2-(1,5-diamino-1,5-dioxopentan-3-yl)-1-oxo-3H-isoindol-4-yl]carbamate?
The IUPAC name of 3-(7-amino-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione;benzyl N-[2-(1,5-diamino-1,5-dioxopentan-3-yl)-1-oxo-3H-isoindol-4-yl]carbamate (CID 67480487) is 3-(7-amino-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione;benzyl N-[2-(1,5-diamino-1,5-dioxopentan-3-yl)-1-oxo-3H-isoindol-4-yl]carbamate.
What is the SMILES notation for 3-(7-amino-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione;benzyl N-[2-(1,5-diamino-1,5-dioxopentan-3-yl)-1-oxo-3H-isoindol-4-yl]carbamate?
The canonical SMILES for 3-(7-amino-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione;benzyl N-[2-(1,5-diamino-1,5-dioxopentan-3-yl)-1-oxo-3H-isoindol-4-yl]carbamate is NC(=O)CC(CC(N)=O)N1Cc2c(NC(=O)OCc3ccccc3)cccc2C1=O.Nc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O.
What is the InChIKey of 3-(7-amino-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione;benzyl N-[2-(1,5-diamino-1,5-dioxopentan-3-yl)-1-oxo-3H-isoindol-4-yl]carbamate?
The InChIKey is JMTSOSGUTHGDCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O5.C13H13N3O3/c22-18(26)9-14(10-19(23)27)25-11-16-15(20(25)28)7-4-8-17(16)24-21(29)30-12-13-5-2-1-3-6-13;14-9-3-1-2-7-8(9)6-16(13(7)19)10-4-5-11(17)15-12(10)18/h1-8,14H,9-12H2,(H2,22,26)(H2,23,27)(H,24,29);1-3,10H,4-6,14H2,(H,15,17,18).
What are the key properties of 3-(7-amino-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione;benzyl N-[2-(1,5-diamino-1,5-dioxopentan-3-yl)-1-oxo-3H-isoindol-4-yl]carbamate?
3-(7-amino-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione;benzyl N-[2-(1,5-diamino-1,5-dioxopentan-3-yl)-1-oxo-3H-isoindol-4-yl]carbamate has a molecular weight of 669.70 g/mol, XLogP of 1.54, 9 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7-amino-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione;benzyl N-[2-(1,5-diamino-1,5-dioxopentan-3-yl)-1-oxo-3H-isoindol-4-yl]carbamate is sourced from PubChem (CID 67480487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).