(2R)-4-(1,3-dioxoisoindol-2-yl)-2-[[(2S)-4-methyl-1-[[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]butanoic acid

C28H34N4O6 — CID 10436776

About (2R)-4-(1,3-dioxoisoindol-2-yl)-2-[[(2S)-4-methyl-1-[[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]butanoic acid

(2R)-4-(1,3-dioxoisoindol-2-yl)-2-[[(2S)-4-methyl-1-[[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]butanoic acid (PubChem CID 10436776) has the molecular formula C28H34N4O6 and a molecular weight of 522.60 g/mol. Its IUPAC name is (2R)-4-(1,3-dioxoisoindol-2-yl)-2-[[(2S)-4-methyl-1-[[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]butanoic acid.

Molecular Properties

• Compound Name: (2R)-4-(1,3-dioxoisoindol-2-yl)-2-[[(2S)-4-methyl-1-[[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]butanoic acid
• PubChem CID: 10436776
• Molecular Formula: C28H34N4O6
• Molecular Weight: 522.60 g/mol
• Exact Mass: 522.25
• IUPAC Name: (2R)-4-(1,3-dioxoisoindol-2-yl)-2-[[(2S)-4-methyl-1-[[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]butanoic acid
• SMILES: CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)N[C@H](CCN1C(=O)c2ccccc2C1=O)C(=O)O
• InChI: InChI=1S/C28H34N4O6/c1-17(2)15-22(25(34)31-23(24(33)29-3)16-18-9-5-4-6-10-18)30-21(28(37)38)13-14-32-26(35)19-11-7-8-12-20(19)27(32)36/h4-12,17,21-23,30H,13-16H2,1-3H3,(H,29,33)(H,31,34)(H,37,38)/t21-,22+,23+/m1/s1
• InChIKey: WSCXNRYTEGYOOB-VJBWXMMDSA-N
• XLogP: 1.60
• TPSA: 144.91 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.60
LogP ≤ 5	1.60
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-4-(1,3-dioxoisoindol-2-yl)-2-[[(2S)-4-methyl-1-[[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]butanoic acid?

The IUPAC name of (2R)-4-(1,3-dioxoisoindol-2-yl)-2-[[(2S)-4-methyl-1-[[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]butanoic acid (CID 10436776) is (2R)-4-(1,3-dioxoisoindol-2-yl)-2-[[(2S)-4-methyl-1-[[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]butanoic acid.

What is the SMILES notation for (2R)-4-(1,3-dioxoisoindol-2-yl)-2-[[(2S)-4-methyl-1-[[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]butanoic acid?

The canonical SMILES for (2R)-4-(1,3-dioxoisoindol-2-yl)-2-[[(2S)-4-methyl-1-[[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]butanoic acid is CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)N[C@H](CCN1C(=O)c2ccccc2C1=O)C(=O)O.

What is the InChIKey of (2R)-4-(1,3-dioxoisoindol-2-yl)-2-[[(2S)-4-methyl-1-[[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]butanoic acid?

The InChIKey is WSCXNRYTEGYOOB-VJBWXMMDSA-N. The full InChI is InChI=1S/C28H34N4O6/c1-17(2)15-22(25(34)31-23(24(33)29-3)16-18-9-5-4-6-10-18)30-21(28(37)38)13-14-32-26(35)19-11-7-8-12-20(19)27(32)36/h4-12,17,21-23,30H,13-16H2,1-3H3,(H,29,33)(H,31,34)(H,37,38)/t21-,22+,23+/m1/s1.

What are the key properties of (2R)-4-(1,3-dioxoisoindol-2-yl)-2-[[(2S)-4-methyl-1-[[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]butanoic acid?

(2R)-4-(1,3-dioxoisoindol-2-yl)-2-[[(2S)-4-methyl-1-[[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]butanoic acid has a molecular weight of 522.60 g/mol, XLogP of 1.60, 13 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-4-(1,3-dioxoisoindol-2-yl)-2-[[(2S)-4-methyl-1-[[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]butanoic acid is sourced from PubChem (CID 10436776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).