(2R)-4-(1,3-dioxo-5-propoxyisoindol-2-yl)-2-[[(2S)-4-methyl-1-[[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]butanoic acid

C31H40N4O7 — CID 10438212

About (2R)-4-(1,3-dioxo-5-propoxyisoindol-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-dioxo-5-propoxyisoindol-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 10438212) has the molecular formula C31H40N4O7 and a molecular weight of 580.68 g/mol. Its IUPAC name is (2R)-4-(1,3-dioxo-5-propoxyisoindol-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-dioxo-5-propoxyisoindol-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: 10438212
• Molecular Formula: C31H40N4O7
• Molecular Weight: 580.68 g/mol
• Exact Mass: 580.29
• IUPAC Name: (2R)-4-(1,3-dioxo-5-propoxyisoindol-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: CCCOc1ccc2c(c1)C(=O)N(CC[C@@H](N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)NC)C(=O)O)C2=O
• InChI: InChI=1S/C31H40N4O7/c1-5-15-42-21-11-12-22-23(18-21)30(39)35(29(22)38)14-13-24(31(40)41)33-25(16-19(2)3)28(37)34-26(27(36)32-4)17-20-9-7-6-8-10-20/h6-12,18-19,24-26,33H,5,13-17H2,1-4H3,(H,32,36)(H,34,37)(H,40,41)/t24-,25+,26+/m1/s1
• InChIKey: FRRDNYNCIZOSSI-ZNZIZOMTSA-N
• XLogP: 2.39
• TPSA: 154.14 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	580.68
LogP ≤ 5	2.39
H-Bond Donors ≤ 5	4
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 (2R)-4-(1,3-dioxo-5-propoxyisoindol-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-dioxo-5-propoxyisoindol-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 10438212) is (2R)-4-(1,3-dioxo-5-propoxyisoindol-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-dioxo-5-propoxyisoindol-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-dioxo-5-propoxyisoindol-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 CCCOc1ccc2c(c1)C(=O)N(CC[C@@H](N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)NC)C(=O)O)C2=O.

What is the InChIKey of (2R)-4-(1,3-dioxo-5-propoxyisoindol-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 FRRDNYNCIZOSSI-ZNZIZOMTSA-N. The full InChI is InChI=1S/C31H40N4O7/c1-5-15-42-21-11-12-22-23(18-21)30(39)35(29(22)38)14-13-24(31(40)41)33-25(16-19(2)3)28(37)34-26(27(36)32-4)17-20-9-7-6-8-10-20/h6-12,18-19,24-26,33H,5,13-17H2,1-4H3,(H,32,36)(H,34,37)(H,40,41)/t24-,25+,26+/m1/s1.

What are the key properties of (2R)-4-(1,3-dioxo-5-propoxyisoindol-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-dioxo-5-propoxyisoindol-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 580.68 g/mol, XLogP of 2.39, 16 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-4-(1,3-dioxo-5-propoxyisoindol-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 10438212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).