(2S)-2-[[(2S)-2-[[(2R)-4-(1,3-dioxobenzo[f]isoindol-2-yl)-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]amino]-4-methylpentanoyl]-methylamino]-3-phenylpropanoic acid

C36H43N3O7 — CID 70047759

About (2S)-2-[[(2S)-2-[[(2R)-4-(1,3-dioxobenzo[f]isoindol-2-yl)-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]amino]-4-methylpentanoyl]-methylamino]-3-phenylpropanoic acid

(2S)-2-[[(2S)-2-[[(2R)-4-(1,3-dioxobenzo[f]isoindol-2-yl)-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]amino]-4-methylpentanoyl]-methylamino]-3-phenylpropanoic acid (PubChem CID 70047759) has the molecular formula C36H43N3O7 and a molecular weight of 629.75 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2R)-4-(1,3-dioxobenzo[f]isoindol-2-yl)-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]amino]-4-methylpentanoyl]-methylamino]-3-phenylpropanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-[[(2R)-4-(1,3-dioxobenzo[f]isoindol-2-yl)-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]amino]-4-methylpentanoyl]-methylamino]-3-phenylpropanoic acid
• PubChem CID: 70047759
• Molecular Formula: C36H43N3O7
• Molecular Weight: 629.75 g/mol
• Exact Mass: 629.31
• IUPAC Name: (2S)-2-[[(2S)-2-[[(2R)-4-(1,3-dioxobenzo[f]isoindol-2-yl)-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]amino]-4-methylpentanoyl]-methylamino]-3-phenylpropanoic acid
• SMILES: CC(C)C[C@H](N[C@H](CCN1C(=O)c2cc3ccccc3cc2C1=O)C(=O)OC(C)(C)C)C(=O)N(C)[C@@H](Cc1ccccc1)C(=O)O
• InChI: InChI=1S/C36H43N3O7/c1-22(2)18-29(33(42)38(6)30(34(43)44)19-23-12-8-7-9-13-23)37-28(35(45)46-36(3,4)5)16-17-39-31(40)26-20-24-14-10-11-15-25(24)21-27(26)32(39)41/h7-15,20-22,28-30,37H,16-19H2,1-6H3,(H,43,44)/t28-,29+,30+/m1/s1
• InChIKey: IXAWXYFBHMEVAP-NGDRWEMDSA-N
• XLogP: 4.69
• TPSA: 133.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	629.75
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[(2R)-4-(1,3-dioxobenzo[f]isoindol-2-yl)-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]amino]-4-methylpentanoyl]-methylamino]-3-phenylpropanoic acid?

The IUPAC name of (2S)-2-[[(2S)-2-[[(2R)-4-(1,3-dioxobenzo[f]isoindol-2-yl)-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]amino]-4-methylpentanoyl]-methylamino]-3-phenylpropanoic acid (CID 70047759) is (2S)-2-[[(2S)-2-[[(2R)-4-(1,3-dioxobenzo[f]isoindol-2-yl)-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]amino]-4-methylpentanoyl]-methylamino]-3-phenylpropanoic acid.

What is the SMILES notation for (2S)-2-[[(2S)-2-[[(2R)-4-(1,3-dioxobenzo[f]isoindol-2-yl)-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]amino]-4-methylpentanoyl]-methylamino]-3-phenylpropanoic acid?

The canonical SMILES for (2S)-2-[[(2S)-2-[[(2R)-4-(1,3-dioxobenzo[f]isoindol-2-yl)-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]amino]-4-methylpentanoyl]-methylamino]-3-phenylpropanoic acid is CC(C)C[C@H](N[C@H](CCN1C(=O)c2cc3ccccc3cc2C1=O)C(=O)OC(C)(C)C)C(=O)N(C)[C@@H](Cc1ccccc1)C(=O)O.

What is the InChIKey of (2S)-2-[[(2S)-2-[[(2R)-4-(1,3-dioxobenzo[f]isoindol-2-yl)-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]amino]-4-methylpentanoyl]-methylamino]-3-phenylpropanoic acid?

The InChIKey is IXAWXYFBHMEVAP-NGDRWEMDSA-N. The full InChI is InChI=1S/C36H43N3O7/c1-22(2)18-29(33(42)38(6)30(34(43)44)19-23-12-8-7-9-13-23)37-28(35(45)46-36(3,4)5)16-17-39-31(40)26-20-24-14-10-11-15-25(24)21-27(26)32(39)41/h7-15,20-22,28-30,37H,16-19H2,1-6H3,(H,43,44)/t28-,29+,30+/m1/s1.

What are the key properties of (2S)-2-[[(2S)-2-[[(2R)-4-(1,3-dioxobenzo[f]isoindol-2-yl)-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]amino]-4-methylpentanoyl]-methylamino]-3-phenylpropanoic acid?

(2S)-2-[[(2S)-2-[[(2R)-4-(1,3-dioxobenzo[f]isoindol-2-yl)-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]amino]-4-methylpentanoyl]-methylamino]-3-phenylpropanoic acid has a molecular weight of 629.75 g/mol, XLogP of 4.69, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-2-[[(2R)-4-(1,3-dioxobenzo[f]isoindol-2-yl)-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]amino]-4-methylpentanoyl]-methylamino]-3-phenylpropanoic acid is sourced from PubChem (CID 70047759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).