(2R)-4-(1,3-dioxobenzo[f]isoindol-2-yl)-2-[[(2S)-4-methyl-1-[(2-methyltetrazol-5-yl)methylamino]-1-oxopentan-2-yl]amino]butanoic acid

C25H29N7O5 — CID 10051959

About (2R)-4-(1,3-dioxobenzo[f]isoindol-2-yl)-2-[[(2S)-4-methyl-1-[(2-methyltetrazol-5-yl)methylamino]-1-oxopentan-2-yl]amino]butanoic acid

(2R)-4-(1,3-dioxobenzo[f]isoindol-2-yl)-2-[[(2S)-4-methyl-1-[(2-methyltetrazol-5-yl)methylamino]-1-oxopentan-2-yl]amino]butanoic acid (PubChem CID 10051959) has the molecular formula C25H29N7O5 and a molecular weight of 507.55 g/mol. Its IUPAC name is (2R)-4-(1,3-dioxobenzo[f]isoindol-2-yl)-2-[[(2S)-4-methyl-1-[(2-methyltetrazol-5-yl)methylamino]-1-oxopentan-2-yl]amino]butanoic acid.

Molecular Properties

• Compound Name: (2R)-4-(1,3-dioxobenzo[f]isoindol-2-yl)-2-[[(2S)-4-methyl-1-[(2-methyltetrazol-5-yl)methylamino]-1-oxopentan-2-yl]amino]butanoic acid
• PubChem CID: 10051959
• Molecular Formula: C25H29N7O5
• Molecular Weight: 507.55 g/mol
• Exact Mass: 507.22
• IUPAC Name: (2R)-4-(1,3-dioxobenzo[f]isoindol-2-yl)-2-[[(2S)-4-methyl-1-[(2-methyltetrazol-5-yl)methylamino]-1-oxopentan-2-yl]amino]butanoic acid
• SMILES: CC(C)C[C@H](N[C@H](CCN1C(=O)c2cc3ccccc3cc2C1=O)C(=O)O)C(=O)NCc1nnn(C)n1
• InChI: InChI=1S/C25H29N7O5/c1-14(2)10-20(22(33)26-13-21-28-30-31(3)29-21)27-19(25(36)37)8-9-32-23(34)17-11-15-6-4-5-7-16(15)12-18(17)24(32)35/h4-7,11-12,14,19-20,27H,8-10,13H2,1-3H3,(H,26,33)(H,36,37)/t19-,20+/m1/s1
• InChIKey: SHHQJBCQHBRODF-UXHICEINSA-N
• XLogP: 1.12
• TPSA: 159.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.55
LogP ≤ 5	1.12
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-4-(1,3-dioxobenzo[f]isoindol-2-yl)-2-[[(2S)-4-methyl-1-[(2-methyltetrazol-5-yl)methylamino]-1-oxopentan-2-yl]amino]butanoic acid?

The IUPAC name of (2R)-4-(1,3-dioxobenzo[f]isoindol-2-yl)-2-[[(2S)-4-methyl-1-[(2-methyltetrazol-5-yl)methylamino]-1-oxopentan-2-yl]amino]butanoic acid (CID 10051959) is (2R)-4-(1,3-dioxobenzo[f]isoindol-2-yl)-2-[[(2S)-4-methyl-1-[(2-methyltetrazol-5-yl)methylamino]-1-oxopentan-2-yl]amino]butanoic acid.

What is the SMILES notation for (2R)-4-(1,3-dioxobenzo[f]isoindol-2-yl)-2-[[(2S)-4-methyl-1-[(2-methyltetrazol-5-yl)methylamino]-1-oxopentan-2-yl]amino]butanoic acid?

The canonical SMILES for (2R)-4-(1,3-dioxobenzo[f]isoindol-2-yl)-2-[[(2S)-4-methyl-1-[(2-methyltetrazol-5-yl)methylamino]-1-oxopentan-2-yl]amino]butanoic acid is CC(C)C[C@H](N[C@H](CCN1C(=O)c2cc3ccccc3cc2C1=O)C(=O)O)C(=O)NCc1nnn(C)n1.

What is the InChIKey of (2R)-4-(1,3-dioxobenzo[f]isoindol-2-yl)-2-[[(2S)-4-methyl-1-[(2-methyltetrazol-5-yl)methylamino]-1-oxopentan-2-yl]amino]butanoic acid?

The InChIKey is SHHQJBCQHBRODF-UXHICEINSA-N. The full InChI is InChI=1S/C25H29N7O5/c1-14(2)10-20(22(33)26-13-21-28-30-31(3)29-21)27-19(25(36)37)8-9-32-23(34)17-11-15-6-4-5-7-16(15)12-18(17)24(32)35/h4-7,11-12,14,19-20,27H,8-10,13H2,1-3H3,(H,26,33)(H,36,37)/t19-,20+/m1/s1.

What are the key properties of (2R)-4-(1,3-dioxobenzo[f]isoindol-2-yl)-2-[[(2S)-4-methyl-1-[(2-methyltetrazol-5-yl)methylamino]-1-oxopentan-2-yl]amino]butanoic acid?

(2R)-4-(1,3-dioxobenzo[f]isoindol-2-yl)-2-[[(2S)-4-methyl-1-[(2-methyltetrazol-5-yl)methylamino]-1-oxopentan-2-yl]amino]butanoic acid has a molecular weight of 507.55 g/mol, XLogP of 1.12, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-4-(1,3-dioxobenzo[f]isoindol-2-yl)-2-[[(2S)-4-methyl-1-[(2-methyltetrazol-5-yl)methylamino]-1-oxopentan-2-yl]amino]butanoic acid is sourced from PubChem (CID 10051959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).