(3S)-3-[3-(1,3-benzodioxol-5-yl)prop-2-enoylamino]-N-[(2S)-1-[(3R,4S)-1,4-dimethyl-2,5-dioxopyrrolidin-3-yl]-3-methyl-1-oxobutan-2-yl]-3-phenylpropanamide

C30H33N3O7 — CID 68939944

About (3S)-3-[3-(1,3-benzodioxol-5-yl)prop-2-enoylamino]-N-[(2S)-1-[(3R,4S)-1,4-dimethyl-2,5-dioxopyrrolidin-3-yl]-3-methyl-1-oxobutan-2-yl]-3-phenylpropanamide

(3S)-3-[3-(1,3-benzodioxol-5-yl)prop-2-enoylamino]-N-[(2S)-1-[(3R,4S)-1,4-dimethyl-2,5-dioxopyrrolidin-3-yl]-3-methyl-1-oxobutan-2-yl]-3-phenylpropanamide (PubChem CID 68939944) has the molecular formula C30H33N3O7 and a molecular weight of 547.61 g/mol. Its IUPAC name is (3S)-3-[3-(1,3-benzodioxol-5-yl)prop-2-enoylamino]-N-[(2S)-1-[(3R,4S)-1,4-dimethyl-2,5-dioxopyrrolidin-3-yl]-3-methyl-1-oxobutan-2-yl]-3-phenylpropanamide.

Molecular Properties

• Compound Name: (3S)-3-[3-(1,3-benzodioxol-5-yl)prop-2-enoylamino]-N-[(2S)-1-[(3R,4S)-1,4-dimethyl-2,5-dioxopyrrolidin-3-yl]-3-methyl-1-oxobutan-2-yl]-3-phenylpropanamide
• PubChem CID: 68939944
• Molecular Formula: C30H33N3O7
• Molecular Weight: 547.61 g/mol
• Exact Mass: 547.23
• IUPAC Name: (3S)-3-[3-(1,3-benzodioxol-5-yl)prop-2-enoylamino]-N-[(2S)-1-[(3R,4S)-1,4-dimethyl-2,5-dioxopyrrolidin-3-yl]-3-methyl-1-oxobutan-2-yl]-3-phenylpropanamide
• SMILES: CC(C)[C@H](NC(=O)C[C@H](NC(=O)C=Cc1ccc2c(c1)OCO2)c1ccccc1)C(=O)[C@@H]1C(=O)N(C)C(=O)[C@H]1C
• InChI: InChI=1S/C30H33N3O7/c1-17(2)27(28(36)26-18(3)29(37)33(4)30(26)38)32-25(35)15-21(20-8-6-5-7-9-20)31-24(34)13-11-19-10-12-22-23(14-19)40-16-39-22/h5-14,17-18,21,26-27H,15-16H2,1-4H3,(H,31,34)(H,32,35)/t18-,21-,26+,27-/m0/s1
• InChIKey: YWZVONGZZMLKOG-LQCLUMCYSA-N
• XLogP: 2.64
• TPSA: 131.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.61
LogP ≤ 5	2.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[3-(1,3-benzodioxol-5-yl)prop-2-enoylamino]-N-[(2S)-1-[(3R,4S)-1,4-dimethyl-2,5-dioxopyrrolidin-3-yl]-3-methyl-1-oxobutan-2-yl]-3-phenylpropanamide?

The IUPAC name of (3S)-3-[3-(1,3-benzodioxol-5-yl)prop-2-enoylamino]-N-[(2S)-1-[(3R,4S)-1,4-dimethyl-2,5-dioxopyrrolidin-3-yl]-3-methyl-1-oxobutan-2-yl]-3-phenylpropanamide (CID 68939944) is (3S)-3-[3-(1,3-benzodioxol-5-yl)prop-2-enoylamino]-N-[(2S)-1-[(3R,4S)-1,4-dimethyl-2,5-dioxopyrrolidin-3-yl]-3-methyl-1-oxobutan-2-yl]-3-phenylpropanamide.

What is the SMILES notation for (3S)-3-[3-(1,3-benzodioxol-5-yl)prop-2-enoylamino]-N-[(2S)-1-[(3R,4S)-1,4-dimethyl-2,5-dioxopyrrolidin-3-yl]-3-methyl-1-oxobutan-2-yl]-3-phenylpropanamide?

The canonical SMILES for (3S)-3-[3-(1,3-benzodioxol-5-yl)prop-2-enoylamino]-N-[(2S)-1-[(3R,4S)-1,4-dimethyl-2,5-dioxopyrrolidin-3-yl]-3-methyl-1-oxobutan-2-yl]-3-phenylpropanamide is CC(C)[C@H](NC(=O)C[C@H](NC(=O)C=Cc1ccc2c(c1)OCO2)c1ccccc1)C(=O)[C@@H]1C(=O)N(C)C(=O)[C@H]1C.

What is the InChIKey of (3S)-3-[3-(1,3-benzodioxol-5-yl)prop-2-enoylamino]-N-[(2S)-1-[(3R,4S)-1,4-dimethyl-2,5-dioxopyrrolidin-3-yl]-3-methyl-1-oxobutan-2-yl]-3-phenylpropanamide?

The InChIKey is YWZVONGZZMLKOG-LQCLUMCYSA-N. The full InChI is InChI=1S/C30H33N3O7/c1-17(2)27(28(36)26-18(3)29(37)33(4)30(26)38)32-25(35)15-21(20-8-6-5-7-9-20)31-24(34)13-11-19-10-12-22-23(14-19)40-16-39-22/h5-14,17-18,21,26-27H,15-16H2,1-4H3,(H,31,34)(H,32,35)/t18-,21-,26+,27-/m0/s1.

What are the key properties of (3S)-3-[3-(1,3-benzodioxol-5-yl)prop-2-enoylamino]-N-[(2S)-1-[(3R,4S)-1,4-dimethyl-2,5-dioxopyrrolidin-3-yl]-3-methyl-1-oxobutan-2-yl]-3-phenylpropanamide?

(3S)-3-[3-(1,3-benzodioxol-5-yl)prop-2-enoylamino]-N-[(2S)-1-[(3R,4S)-1,4-dimethyl-2,5-dioxopyrrolidin-3-yl]-3-methyl-1-oxobutan-2-yl]-3-phenylpropanamide has a molecular weight of 547.61 g/mol, XLogP of 2.64, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[3-(1,3-benzodioxol-5-yl)prop-2-enoylamino]-N-[(2S)-1-[(3R,4S)-1,4-dimethyl-2,5-dioxopyrrolidin-3-yl]-3-methyl-1-oxobutan-2-yl]-3-phenylpropanamide is sourced from PubChem (CID 68939944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).