ethane;2-[7-[[4-[(2,2,3,3,5,5,6-heptahydroxy-6-methylmorpholin-4-yl)methyl]phenyl]methylamino]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide

C29H40N4O11 — CID 145282147

About ethane;2-[7-[[4-[(2,2,3,3,5,5,6-heptahydroxy-6-methylmorpholin-4-yl)methyl]phenyl]methylamino]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide

ethane;2-[7-[[4-[(2,2,3,3,5,5,6-heptahydroxy-6-methylmorpholin-4-yl)methyl]phenyl]methylamino]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide (PubChem CID 145282147) has the molecular formula C29H40N4O11 and a molecular weight of 620.66 g/mol. Its IUPAC name is ethane;2-[7-[[4-[(2,2,3,3,5,5,6-heptahydroxy-6-methylmorpholin-4-yl)methyl]phenyl]methylamino]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide.

Molecular Properties

• Compound Name: ethane;2-[7-[[4-[(2,2,3,3,5,5,6-heptahydroxy-6-methylmorpholin-4-yl)methyl]phenyl]methylamino]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide
• PubChem CID: 145282147
• Molecular Formula: C29H40N4O11
• Molecular Weight: 620.66 g/mol
• Exact Mass: 620.27
• IUPAC Name: ethane;2-[7-[[4-[(2,2,3,3,5,5,6-heptahydroxy-6-methylmorpholin-4-yl)methyl]phenyl]methylamino]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide
• SMILES: CC.CNC(=O)C(CCC=O)N1Cc2c(NCc3ccc(CN4C(O)(O)C(C)(O)OC(O)(O)C4(O)O)cc3)cccc2C1=O
• InChI: InChI=1S/C27H34N4O11.C2H6/c1-24(35)25(36,37)31(26(38,39)27(40,41)42-24)14-17-10-8-16(9-11-17)13-29-20-6-3-5-18-19(20)15-30(23(18)34)21(7-4-12-32)22(33)28-2;1-2/h3,5-6,8-12,21,29,35-41H,4,7,13-15H2,1-2H3,(H,28,33);1-2H3
• InChIKey: QYJDRHDJNLZDTG-UHFFFAOYSA-N
• XLogP: -1.17
• TPSA: 232.59 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	620.66
LogP ≤ 5	-1.17
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethane;2-[7-[[4-[(2,2,3,3,5,5,6-heptahydroxy-6-methylmorpholin-4-yl)methyl]phenyl]methylamino]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide?

The IUPAC name of ethane;2-[7-[[4-[(2,2,3,3,5,5,6-heptahydroxy-6-methylmorpholin-4-yl)methyl]phenyl]methylamino]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide (CID 145282147) is ethane;2-[7-[[4-[(2,2,3,3,5,5,6-heptahydroxy-6-methylmorpholin-4-yl)methyl]phenyl]methylamino]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide.

What is the SMILES notation for ethane;2-[7-[[4-[(2,2,3,3,5,5,6-heptahydroxy-6-methylmorpholin-4-yl)methyl]phenyl]methylamino]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide?

The canonical SMILES for ethane;2-[7-[[4-[(2,2,3,3,5,5,6-heptahydroxy-6-methylmorpholin-4-yl)methyl]phenyl]methylamino]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide is CC.CNC(=O)C(CCC=O)N1Cc2c(NCc3ccc(CN4C(O)(O)C(C)(O)OC(O)(O)C4(O)O)cc3)cccc2C1=O.

What is the InChIKey of ethane;2-[7-[[4-[(2,2,3,3,5,5,6-heptahydroxy-6-methylmorpholin-4-yl)methyl]phenyl]methylamino]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide?

The InChIKey is QYJDRHDJNLZDTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N4O11.C2H6/c1-24(35)25(36,37)31(26(38,39)27(40,41)42-24)14-17-10-8-16(9-11-17)13-29-20-6-3-5-18-19(20)15-30(23(18)34)21(7-4-12-32)22(33)28-2;1-2/h3,5-6,8-12,21,29,35-41H,4,7,13-15H2,1-2H3,(H,28,33);1-2H3.

What are the key properties of ethane;2-[7-[[4-[(2,2,3,3,5,5,6-heptahydroxy-6-methylmorpholin-4-yl)methyl]phenyl]methylamino]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide?

ethane;2-[7-[[4-[(2,2,3,3,5,5,6-heptahydroxy-6-methylmorpholin-4-yl)methyl]phenyl]methylamino]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide has a molecular weight of 620.66 g/mol, XLogP of -1.17, 10 rotatable bonds, 9 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;2-[7-[[4-[(2,2,3,3,5,5,6-heptahydroxy-6-methylmorpholin-4-yl)methyl]phenyl]methylamino]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide is sourced from PubChem (CID 145282147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).