2-[4-[2-[(4S)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]phenyl]-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-diazepan-1-yl]acetic acid

C33H37N5O8 — CID 159444087

About 2-[4-[2-[(4S)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]phenyl]-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-diazepan-1-yl]acetic acid

2-[4-[2-[(4S)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]phenyl]-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-diazepan-1-yl]acetic acid (PubChem CID 159444087) has the molecular formula C33H37N5O8 and a molecular weight of 631.69 g/mol. Its IUPAC name is 2-[4-[2-[(4S)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]phenyl]-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-diazepan-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[2-[(4S)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]phenyl]-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-diazepan-1-yl]acetic acid
• PubChem CID: 159444087
• Molecular Formula: C33H37N5O8
• Molecular Weight: 631.69 g/mol
• Exact Mass: 631.26
• IUPAC Name: 2-[4-[2-[(4S)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]phenyl]-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-diazepan-1-yl]acetic acid
• SMILES: COc1ccc2c(c1)C(=O)N(C[C@]1(C#Cc3ccc(C(C(=O)O)N4CCCN(C(=O)OC(C)(C)C)CC4)cc3)NC(=O)NC1=O)C2
• InChI: InChI=1S/C33H37N5O8/c1-32(2,3)46-31(44)37-15-5-14-36(16-17-37)26(28(40)41)22-8-6-21(7-9-22)12-13-33(29(42)34-30(43)35-33)20-38-19-23-10-11-24(45-4)18-25(23)27(38)39/h6-11,18,26H,5,14-17,19-20H2,1-4H3,(H,40,41)(H2,34,35,42,43)/t26?,33-/m0/s1
• InChIKey: IAZBPVAVCLQWAZ-VKPSHWPRSA-N
• XLogP: 2.35
• TPSA: 157.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	631.69
LogP ≤ 5	2.35
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[(4S)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]phenyl]-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-diazepan-1-yl]acetic acid?

The IUPAC name of 2-[4-[2-[(4S)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]phenyl]-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-diazepan-1-yl]acetic acid (CID 159444087) is 2-[4-[2-[(4S)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]phenyl]-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-diazepan-1-yl]acetic acid.

What is the SMILES notation for 2-[4-[2-[(4S)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]phenyl]-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-diazepan-1-yl]acetic acid?

The canonical SMILES for 2-[4-[2-[(4S)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]phenyl]-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-diazepan-1-yl]acetic acid is COc1ccc2c(c1)C(=O)N(C[C@]1(C#Cc3ccc(C(C(=O)O)N4CCCN(C(=O)OC(C)(C)C)CC4)cc3)NC(=O)NC1=O)C2.

What is the InChIKey of 2-[4-[2-[(4S)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]phenyl]-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-diazepan-1-yl]acetic acid?

The InChIKey is IAZBPVAVCLQWAZ-VKPSHWPRSA-N. The full InChI is InChI=1S/C33H37N5O8/c1-32(2,3)46-31(44)37-15-5-14-36(16-17-37)26(28(40)41)22-8-6-21(7-9-22)12-13-33(29(42)34-30(43)35-33)20-38-19-23-10-11-24(45-4)18-25(23)27(38)39/h6-11,18,26H,5,14-17,19-20H2,1-4H3,(H,40,41)(H2,34,35,42,43)/t26?,33-/m0/s1.

What are the key properties of 2-[4-[2-[(4S)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]phenyl]-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-diazepan-1-yl]acetic acid?

2-[4-[2-[(4S)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]phenyl]-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-diazepan-1-yl]acetic acid has a molecular weight of 631.69 g/mol, XLogP of 2.35, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-[(4S)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]phenyl]-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-diazepan-1-yl]acetic acid is sourced from PubChem (CID 159444087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).