(2S)-2-[4-(1,3-dioxoisoindol-2-yl)butanoylamino]-4-methyl-N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]pentanamide

C28H34N4O5 — CID 70080497

About (2S)-2-[4-(1,3-dioxoisoindol-2-yl)butanoylamino]-4-methyl-N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]pentanamide

(2S)-2-[4-(1,3-dioxoisoindol-2-yl)butanoylamino]-4-methyl-N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]pentanamide (PubChem CID 70080497) has the molecular formula C28H34N4O5 and a molecular weight of 506.60 g/mol. Its IUPAC name is (2S)-2-[4-(1,3-dioxoisoindol-2-yl)butanoylamino]-4-methyl-N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]pentanamide.

Molecular Properties

• Compound Name: (2S)-2-[4-(1,3-dioxoisoindol-2-yl)butanoylamino]-4-methyl-N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]pentanamide
• PubChem CID: 70080497
• Molecular Formula: C28H34N4O5
• Molecular Weight: 506.60 g/mol
• Exact Mass: 506.25
• IUPAC Name: (2S)-2-[4-(1,3-dioxoisoindol-2-yl)butanoylamino]-4-methyl-N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]pentanamide
• SMILES: CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)CCCN1C(=O)c2ccccc2C1=O
• InChI: InChI=1S/C28H34N4O5/c1-18(2)16-22(26(35)31-23(25(34)29-3)17-19-10-5-4-6-11-19)30-24(33)14-9-15-32-27(36)20-12-7-8-13-21(20)28(32)37/h4-8,10-13,18,22-23H,9,14-17H2,1-3H3,(H,29,34)(H,30,33)(H,31,35)/t22-,23-/m0/s1
• InChIKey: CJEAFQUIZNWODH-GOTSBHOMSA-N
• XLogP: 2.07
• TPSA: 124.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.60
LogP ≤ 5	2.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-(1,3-dioxoisoindol-2-yl)butanoylamino]-4-methyl-N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]pentanamide?

The IUPAC name of (2S)-2-[4-(1,3-dioxoisoindol-2-yl)butanoylamino]-4-methyl-N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]pentanamide (CID 70080497) is (2S)-2-[4-(1,3-dioxoisoindol-2-yl)butanoylamino]-4-methyl-N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]pentanamide.

What is the SMILES notation for (2S)-2-[4-(1,3-dioxoisoindol-2-yl)butanoylamino]-4-methyl-N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]pentanamide?

The canonical SMILES for (2S)-2-[4-(1,3-dioxoisoindol-2-yl)butanoylamino]-4-methyl-N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]pentanamide is CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)CCCN1C(=O)c2ccccc2C1=O.

What is the InChIKey of (2S)-2-[4-(1,3-dioxoisoindol-2-yl)butanoylamino]-4-methyl-N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]pentanamide?

The InChIKey is CJEAFQUIZNWODH-GOTSBHOMSA-N. The full InChI is InChI=1S/C28H34N4O5/c1-18(2)16-22(26(35)31-23(25(34)29-3)17-19-10-5-4-6-11-19)30-24(33)14-9-15-32-27(36)20-12-7-8-13-21(20)28(32)37/h4-8,10-13,18,22-23H,9,14-17H2,1-3H3,(H,29,34)(H,30,33)(H,31,35)/t22-,23-/m0/s1.

What are the key properties of (2S)-2-[4-(1,3-dioxoisoindol-2-yl)butanoylamino]-4-methyl-N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]pentanamide?

(2S)-2-[4-(1,3-dioxoisoindol-2-yl)butanoylamino]-4-methyl-N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]pentanamide has a molecular weight of 506.60 g/mol, XLogP of 2.07, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[4-(1,3-dioxoisoindol-2-yl)butanoylamino]-4-methyl-N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]pentanamide is sourced from PubChem (CID 70080497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).