(1,3-dioxoisoindol-2-yl) (3S)-3-[(4Z,7S)-7-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-8-oxo-2,3,6,7-tetrahydroazocin-1-yl]-4-[methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-4-oxobutanoate

C42H44N4O10 — CID 167170281

About (1,3-dioxoisoindol-2-yl) (3S)-3-[(4Z,7S)-7-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-8-oxo-2,3,6,7-tetrahydroazocin-1-yl]-4-[methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-4-oxobutanoate

(1,3-dioxoisoindol-2-yl) (3S)-3-[(4Z,7S)-7-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-8-oxo-2,3,6,7-tetrahydroazocin-1-yl]-4-[methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-4-oxobutanoate (PubChem CID 167170281) has the molecular formula C42H44N4O10 and a molecular weight of 764.83 g/mol. Its IUPAC name is (1,3-dioxoisoindol-2-yl) (3S)-3-[(4Z,7S)-7-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-8-oxo-2,3,6,7-tetrahydroazocin-1-yl]-4-[methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-4-oxobutanoate.

Molecular Properties

• Compound Name: (1,3-dioxoisoindol-2-yl) (3S)-3-[(4Z,7S)-7-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-8-oxo-2,3,6,7-tetrahydroazocin-1-yl]-4-[methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-4-oxobutanoate
• PubChem CID: 167170281
• Molecular Formula: C42H44N4O10
• Molecular Weight: 764.83 g/mol
• Exact Mass: 764.31
• IUPAC Name: (1,3-dioxoisoindol-2-yl) (3S)-3-[(4Z,7S)-7-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-8-oxo-2,3,6,7-tetrahydroazocin-1-yl]-4-[methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-4-oxobutanoate
• SMILES: CN(CC(=O)OC(C)(C)C)C(=O)[C@H](CC(=O)ON1C(=O)c2ccccc2C1=O)N1CC/C=C\C[C@H](N(C)C(=O)OCC2c3ccccc3-c3ccccc32)C1=O
• InChI: InChI=1S/C42H44N4O10/c1-42(2,3)55-36(48)24-43(4)39(51)34(23-35(47)56-46-37(49)30-19-12-13-20-31(30)38(46)50)45-22-14-6-7-21-33(40(45)52)44(5)41(53)54-25-32-28-17-10-8-15-26(28)27-16-9-11-18-29(27)32/h6-13,15-20,32-34H,14,21-25H2,1-5H3/b7-6-/t33-,34-/m0/s1
• InChIKey: VXZTZWCGBNUEGJ-JWYIVOFXSA-N
• XLogP: 4.73
• TPSA: 160.14 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	764.83
LogP ≤ 5	4.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1,3-dioxoisoindol-2-yl) (3S)-3-[(4Z,7S)-7-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-8-oxo-2,3,6,7-tetrahydroazocin-1-yl]-4-[methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-4-oxobutanoate?

The IUPAC name of (1,3-dioxoisoindol-2-yl) (3S)-3-[(4Z,7S)-7-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-8-oxo-2,3,6,7-tetrahydroazocin-1-yl]-4-[methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-4-oxobutanoate (CID 167170281) is (1,3-dioxoisoindol-2-yl) (3S)-3-[(4Z,7S)-7-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-8-oxo-2,3,6,7-tetrahydroazocin-1-yl]-4-[methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-4-oxobutanoate.

What is the SMILES notation for (1,3-dioxoisoindol-2-yl) (3S)-3-[(4Z,7S)-7-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-8-oxo-2,3,6,7-tetrahydroazocin-1-yl]-4-[methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-4-oxobutanoate?

The canonical SMILES for (1,3-dioxoisoindol-2-yl) (3S)-3-[(4Z,7S)-7-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-8-oxo-2,3,6,7-tetrahydroazocin-1-yl]-4-[methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-4-oxobutanoate is CN(CC(=O)OC(C)(C)C)C(=O)[C@H](CC(=O)ON1C(=O)c2ccccc2C1=O)N1CC/C=C\C[C@H](N(C)C(=O)OCC2c3ccccc3-c3ccccc32)C1=O.

What is the InChIKey of (1,3-dioxoisoindol-2-yl) (3S)-3-[(4Z,7S)-7-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-8-oxo-2,3,6,7-tetrahydroazocin-1-yl]-4-[methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-4-oxobutanoate?

The InChIKey is VXZTZWCGBNUEGJ-JWYIVOFXSA-N. The full InChI is InChI=1S/C42H44N4O10/c1-42(2,3)55-36(48)24-43(4)39(51)34(23-35(47)56-46-37(49)30-19-12-13-20-31(30)38(46)50)45-22-14-6-7-21-33(40(45)52)44(5)41(53)54-25-32-28-17-10-8-15-26(28)27-16-9-11-18-29(27)32/h6-13,15-20,32-34H,14,21-25H2,1-5H3/b7-6-/t33-,34-/m0/s1.

What are the key properties of (1,3-dioxoisoindol-2-yl) (3S)-3-[(4Z,7S)-7-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-8-oxo-2,3,6,7-tetrahydroazocin-1-yl]-4-[methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-4-oxobutanoate?

(1,3-dioxoisoindol-2-yl) (3S)-3-[(4Z,7S)-7-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-8-oxo-2,3,6,7-tetrahydroazocin-1-yl]-4-[methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-4-oxobutanoate has a molecular weight of 764.83 g/mol, XLogP of 4.73, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (1,3-dioxoisoindol-2-yl) (3S)-3-[(4Z,7S)-7-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-8-oxo-2,3,6,7-tetrahydroazocin-1-yl]-4-[methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-4-oxobutanoate is sourced from PubChem (CID 167170281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).