benzyl (E,4S)-4-[[(2R)-2-[3-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-2-oxo-5-(trifluoromethyl)-1-pyridinyl]butanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate

C31H32F3N5O7 — CID 135803978

About benzyl (E,4S)-4-[[(2R)-2-[3-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-2-oxo-5-(trifluoromethyl)-1-pyridinyl]butanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate

benzyl (E,4S)-4-[[(2R)-2-[3-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-2-oxo-5-(trifluoromethyl)-1-pyridinyl]butanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate (PubChem CID 135803978) has the molecular formula C31H32F3N5O7 and a molecular weight of 643.62 g/mol. Its IUPAC name is benzyl (E,4S)-4-[[(2R)-2-[3-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-2-oxo-5-(trifluoromethyl)-1-pyridinyl]butanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate.

Molecular Properties

• Compound Name: benzyl (E,4S)-4-[[(2R)-2-[3-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-2-oxo-5-(trifluoromethyl)-1-pyridinyl]butanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate
• PubChem CID: 135803978
• Molecular Formula: C31H32F3N5O7
• Molecular Weight: 643.62 g/mol
• Exact Mass: 643.23
• IUPAC Name: benzyl (E,4S)-4-[[(2R)-2-[3-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-2-oxo-5-(trifluoromethyl)-1-pyridinyl]butanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate
• SMILES: CC[C@H](C(=O)N[C@H](/C=C/C(=O)OCc1ccccc1)C[C@@H]1CCNC1=O)n1cc(C(F)(F)F)cc(NC(=O)c2cc(C)on2)c1=O
• InChI: InChI=1S/C31H32F3N5O7/c1-3-25(39-16-21(31(32,33)34)15-24(30(39)44)37-28(42)23-13-18(2)46-38-23)29(43)36-22(14-20-11-12-35-27(20)41)9-10-26(40)45-17-19-7-5-4-6-8-19/h4-10,13,15-16,20,22,25H,3,11-12,14,17H2,1-2H3,(H,35,41)(H,36,43)(H,37,42)/b10-9+/t20-,22+,25+/m0/s1
• InChIKey: PDPJCWBGTYOGII-WITKQLLFSA-N
• XLogP: 3.68
• TPSA: 161.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	643.62
LogP ≤ 5	3.68
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl (E,4S)-4-[[(2R)-2-[3-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-2-oxo-5-(trifluoromethyl)-1-pyridinyl]butanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate?

The IUPAC name of benzyl (E,4S)-4-[[(2R)-2-[3-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-2-oxo-5-(trifluoromethyl)-1-pyridinyl]butanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate (CID 135803978) is benzyl (E,4S)-4-[[(2R)-2-[3-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-2-oxo-5-(trifluoromethyl)-1-pyridinyl]butanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate.

What is the SMILES notation for benzyl (E,4S)-4-[[(2R)-2-[3-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-2-oxo-5-(trifluoromethyl)-1-pyridinyl]butanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate?

The canonical SMILES for benzyl (E,4S)-4-[[(2R)-2-[3-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-2-oxo-5-(trifluoromethyl)-1-pyridinyl]butanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate is CC[C@H](C(=O)N[C@H](/C=C/C(=O)OCc1ccccc1)C[C@@H]1CCNC1=O)n1cc(C(F)(F)F)cc(NC(=O)c2cc(C)on2)c1=O.

What is the InChIKey of benzyl (E,4S)-4-[[(2R)-2-[3-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-2-oxo-5-(trifluoromethyl)-1-pyridinyl]butanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate?

The InChIKey is PDPJCWBGTYOGII-WITKQLLFSA-N. The full InChI is InChI=1S/C31H32F3N5O7/c1-3-25(39-16-21(31(32,33)34)15-24(30(39)44)37-28(42)23-13-18(2)46-38-23)29(43)36-22(14-20-11-12-35-27(20)41)9-10-26(40)45-17-19-7-5-4-6-8-19/h4-10,13,15-16,20,22,25H,3,11-12,14,17H2,1-2H3,(H,35,41)(H,36,43)(H,37,42)/b10-9+/t20-,22+,25+/m0/s1.

What are the key properties of benzyl (E,4S)-4-[[(2R)-2-[3-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-2-oxo-5-(trifluoromethyl)-1-pyridinyl]butanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate?

benzyl (E,4S)-4-[[(2R)-2-[3-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-2-oxo-5-(trifluoromethyl)-1-pyridinyl]butanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate has a molecular weight of 643.62 g/mol, XLogP of 3.68, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (E,4S)-4-[[(2R)-2-[3-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-2-oxo-5-(trifluoromethyl)-1-pyridinyl]butanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate is sourced from PubChem (CID 135803978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).