(3S)-N-[(2S)-3-methyl-1-[(3R,4S)-4-methyl-2,5-dioxopyrrolidin-3-yl]-1-oxobutan-2-yl]-3-[(2-naphthalen-2-ylacetyl)amino]-3-phenylpropanamide

C31H33N3O5 — CID 11353021

About (3S)-N-[(2S)-3-methyl-1-[(3R,4S)-4-methyl-2,5-dioxopyrrolidin-3-yl]-1-oxobutan-2-yl]-3-[(2-naphthalen-2-ylacetyl)amino]-3-phenylpropanamide

(3S)-N-[(2S)-3-methyl-1-[(3R,4S)-4-methyl-2,5-dioxopyrrolidin-3-yl]-1-oxobutan-2-yl]-3-[(2-naphthalen-2-ylacetyl)amino]-3-phenylpropanamide (PubChem CID 11353021) has the molecular formula C31H33N3O5 and a molecular weight of 527.62 g/mol. Its IUPAC name is (3S)-N-[(2S)-3-methyl-1-[(3R,4S)-4-methyl-2,5-dioxopyrrolidin-3-yl]-1-oxobutan-2-yl]-3-[(2-naphthalen-2-ylacetyl)amino]-3-phenylpropanamide.

Molecular Properties

• Compound Name: (3S)-N-[(2S)-3-methyl-1-[(3R,4S)-4-methyl-2,5-dioxopyrrolidin-3-yl]-1-oxobutan-2-yl]-3-[(2-naphthalen-2-ylacetyl)amino]-3-phenylpropanamide
• PubChem CID: 11353021
• Molecular Formula: C31H33N3O5
• Molecular Weight: 527.62 g/mol
• Exact Mass: 527.24
• IUPAC Name: (3S)-N-[(2S)-3-methyl-1-[(3R,4S)-4-methyl-2,5-dioxopyrrolidin-3-yl]-1-oxobutan-2-yl]-3-[(2-naphthalen-2-ylacetyl)amino]-3-phenylpropanamide
• SMILES: CC(C)[C@H](NC(=O)C[C@H](NC(=O)Cc1ccc2ccccc2c1)c1ccccc1)C(=O)[C@@H]1C(=O)NC(=O)[C@H]1C
• InChI: InChI=1S/C31H33N3O5/c1-18(2)28(29(37)27-19(3)30(38)34-31(27)39)33-26(36)17-24(22-10-5-4-6-11-22)32-25(35)16-20-13-14-21-9-7-8-12-23(21)15-20/h4-15,18-19,24,27-28H,16-17H2,1-3H3,(H,32,35)(H,33,36)(H,34,38,39)/t19-,24-,27+,28-/m0/s1
• InChIKey: CRMJDGUJWUUTNI-GWYWOGJGSA-N
• XLogP: 3.25
• TPSA: 121.44 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.62
LogP ≤ 5	3.25
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(2S)-3-methyl-1-[(3R,4S)-4-methyl-2,5-dioxopyrrolidin-3-yl]-1-oxobutan-2-yl]-3-[(2-naphthalen-2-ylacetyl)amino]-3-phenylpropanamide?

The IUPAC name of (3S)-N-[(2S)-3-methyl-1-[(3R,4S)-4-methyl-2,5-dioxopyrrolidin-3-yl]-1-oxobutan-2-yl]-3-[(2-naphthalen-2-ylacetyl)amino]-3-phenylpropanamide (CID 11353021) is (3S)-N-[(2S)-3-methyl-1-[(3R,4S)-4-methyl-2,5-dioxopyrrolidin-3-yl]-1-oxobutan-2-yl]-3-[(2-naphthalen-2-ylacetyl)amino]-3-phenylpropanamide.

What is the SMILES notation for (3S)-N-[(2S)-3-methyl-1-[(3R,4S)-4-methyl-2,5-dioxopyrrolidin-3-yl]-1-oxobutan-2-yl]-3-[(2-naphthalen-2-ylacetyl)amino]-3-phenylpropanamide?

The canonical SMILES for (3S)-N-[(2S)-3-methyl-1-[(3R,4S)-4-methyl-2,5-dioxopyrrolidin-3-yl]-1-oxobutan-2-yl]-3-[(2-naphthalen-2-ylacetyl)amino]-3-phenylpropanamide is CC(C)[C@H](NC(=O)C[C@H](NC(=O)Cc1ccc2ccccc2c1)c1ccccc1)C(=O)[C@@H]1C(=O)NC(=O)[C@H]1C.

What is the InChIKey of (3S)-N-[(2S)-3-methyl-1-[(3R,4S)-4-methyl-2,5-dioxopyrrolidin-3-yl]-1-oxobutan-2-yl]-3-[(2-naphthalen-2-ylacetyl)amino]-3-phenylpropanamide?

The InChIKey is CRMJDGUJWUUTNI-GWYWOGJGSA-N. The full InChI is InChI=1S/C31H33N3O5/c1-18(2)28(29(37)27-19(3)30(38)34-31(27)39)33-26(36)17-24(22-10-5-4-6-11-22)32-25(35)16-20-13-14-21-9-7-8-12-23(21)15-20/h4-15,18-19,24,27-28H,16-17H2,1-3H3,(H,32,35)(H,33,36)(H,34,38,39)/t19-,24-,27+,28-/m0/s1.

What are the key properties of (3S)-N-[(2S)-3-methyl-1-[(3R,4S)-4-methyl-2,5-dioxopyrrolidin-3-yl]-1-oxobutan-2-yl]-3-[(2-naphthalen-2-ylacetyl)amino]-3-phenylpropanamide?

(3S)-N-[(2S)-3-methyl-1-[(3R,4S)-4-methyl-2,5-dioxopyrrolidin-3-yl]-1-oxobutan-2-yl]-3-[(2-naphthalen-2-ylacetyl)amino]-3-phenylpropanamide has a molecular weight of 527.62 g/mol, XLogP of 3.25, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-N-[(2S)-3-methyl-1-[(3R,4S)-4-methyl-2,5-dioxopyrrolidin-3-yl]-1-oxobutan-2-yl]-3-[(2-naphthalen-2-ylacetyl)amino]-3-phenylpropanamide is sourced from PubChem (CID 11353021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).