N-[(2S)-3-methyl-1-[(3R,4S)-4-methyl-2,5-dioxopyrrolidin-3-yl]-1-oxobutan-2-yl]-3-[[(E)-3-(4-phenylphenyl)prop-2-enoyl]amino]-3-(4-pyridin-2-ylphenyl)propanamide

C39H38N4O5 — CID 59752698

About N-[(2S)-3-methyl-1-[(3R,4S)-4-methyl-2,5-dioxopyrrolidin-3-yl]-1-oxobutan-2-yl]-3-[[(E)-3-(4-phenylphenyl)prop-2-enoyl]amino]-3-(4-pyridin-2-ylphenyl)propanamide

N-[(2S)-3-methyl-1-[(3R,4S)-4-methyl-2,5-dioxopyrrolidin-3-yl]-1-oxobutan-2-yl]-3-[[(E)-3-(4-phenylphenyl)prop-2-enoyl]amino]-3-(4-pyridin-2-ylphenyl)propanamide (PubChem CID 59752698) has the molecular formula C39H38N4O5 and a molecular weight of 642.76 g/mol. Its IUPAC name is N-[(2S)-3-methyl-1-[(3R,4S)-4-methyl-2,5-dioxopyrrolidin-3-yl]-1-oxobutan-2-yl]-3-[[(E)-3-(4-phenylphenyl)prop-2-enoyl]amino]-3-(4-pyridin-2-ylphenyl)propanamide.

Molecular Properties

• Compound Name: N-[(2S)-3-methyl-1-[(3R,4S)-4-methyl-2,5-dioxopyrrolidin-3-yl]-1-oxobutan-2-yl]-3-[[(E)-3-(4-phenylphenyl)prop-2-enoyl]amino]-3-(4-pyridin-2-ylphenyl)propanamide
• PubChem CID: 59752698
• Molecular Formula: C39H38N4O5
• Molecular Weight: 642.76 g/mol
• Exact Mass: 642.28
• IUPAC Name: N-[(2S)-3-methyl-1-[(3R,4S)-4-methyl-2,5-dioxopyrrolidin-3-yl]-1-oxobutan-2-yl]-3-[[(E)-3-(4-phenylphenyl)prop-2-enoyl]amino]-3-(4-pyridin-2-ylphenyl)propanamide
• SMILES: CC(C)[C@H](NC(=O)CC(NC(=O)/C=C/c1ccc(-c2ccccc2)cc1)c1ccc(-c2ccccn2)cc1)C(=O)[C@@H]1C(=O)NC(=O)[C@H]1C
• InChI: InChI=1S/C39H38N4O5/c1-24(2)36(37(46)35-25(3)38(47)43-39(35)48)42-34(45)23-32(30-19-17-29(18-20-30)31-11-7-8-22-40-31)41-33(44)21-14-26-12-15-28(16-13-26)27-9-5-4-6-10-27/h4-22,24-25,32,35-36H,23H2,1-3H3,(H,41,44)(H,42,45)(H,43,47,48)/b21-14+/t25-,32?,35+,36-/m0/s1
• InChIKey: RBTFTPQLRJTTKR-BDXZCMIZSA-N
• XLogP: 5.30
• TPSA: 134.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.76
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

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 N-[(2S)-3-methyl-1-[(3R,4S)-4-methyl-2,5-dioxopyrrolidin-3-yl]-1-oxobutan-2-yl]-3-[[(E)-3-(4-phenylphenyl)prop-2-enoyl]amino]-3-(4-pyridin-2-ylphenyl)propanamide?

The IUPAC name of N-[(2S)-3-methyl-1-[(3R,4S)-4-methyl-2,5-dioxopyrrolidin-3-yl]-1-oxobutan-2-yl]-3-[[(E)-3-(4-phenylphenyl)prop-2-enoyl]amino]-3-(4-pyridin-2-ylphenyl)propanamide (CID 59752698) is N-[(2S)-3-methyl-1-[(3R,4S)-4-methyl-2,5-dioxopyrrolidin-3-yl]-1-oxobutan-2-yl]-3-[[(E)-3-(4-phenylphenyl)prop-2-enoyl]amino]-3-(4-pyridin-2-ylphenyl)propanamide.

What is the SMILES notation for N-[(2S)-3-methyl-1-[(3R,4S)-4-methyl-2,5-dioxopyrrolidin-3-yl]-1-oxobutan-2-yl]-3-[[(E)-3-(4-phenylphenyl)prop-2-enoyl]amino]-3-(4-pyridin-2-ylphenyl)propanamide?

The canonical SMILES for N-[(2S)-3-methyl-1-[(3R,4S)-4-methyl-2,5-dioxopyrrolidin-3-yl]-1-oxobutan-2-yl]-3-[[(E)-3-(4-phenylphenyl)prop-2-enoyl]amino]-3-(4-pyridin-2-ylphenyl)propanamide is CC(C)[C@H](NC(=O)CC(NC(=O)/C=C/c1ccc(-c2ccccc2)cc1)c1ccc(-c2ccccn2)cc1)C(=O)[C@@H]1C(=O)NC(=O)[C@H]1C.

What is the InChIKey of N-[(2S)-3-methyl-1-[(3R,4S)-4-methyl-2,5-dioxopyrrolidin-3-yl]-1-oxobutan-2-yl]-3-[[(E)-3-(4-phenylphenyl)prop-2-enoyl]amino]-3-(4-pyridin-2-ylphenyl)propanamide?

The InChIKey is RBTFTPQLRJTTKR-BDXZCMIZSA-N. The full InChI is InChI=1S/C39H38N4O5/c1-24(2)36(37(46)35-25(3)38(47)43-39(35)48)42-34(45)23-32(30-19-17-29(18-20-30)31-11-7-8-22-40-31)41-33(44)21-14-26-12-15-28(16-13-26)27-9-5-4-6-10-27/h4-22,24-25,32,35-36H,23H2,1-3H3,(H,41,44)(H,42,45)(H,43,47,48)/b21-14+/t25-,32?,35+,36-/m0/s1.

What are the key properties of N-[(2S)-3-methyl-1-[(3R,4S)-4-methyl-2,5-dioxopyrrolidin-3-yl]-1-oxobutan-2-yl]-3-[[(E)-3-(4-phenylphenyl)prop-2-enoyl]amino]-3-(4-pyridin-2-ylphenyl)propanamide?

N-[(2S)-3-methyl-1-[(3R,4S)-4-methyl-2,5-dioxopyrrolidin-3-yl]-1-oxobutan-2-yl]-3-[[(E)-3-(4-phenylphenyl)prop-2-enoyl]amino]-3-(4-pyridin-2-ylphenyl)propanamide has a molecular weight of 642.76 g/mol, XLogP of 5.30, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-3-methyl-1-[(3R,4S)-4-methyl-2,5-dioxopyrrolidin-3-yl]-1-oxobutan-2-yl]-3-[[(E)-3-(4-phenylphenyl)prop-2-enoyl]amino]-3-(4-pyridin-2-ylphenyl)propanamide is sourced from PubChem (CID 59752698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).