ethyl (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

C26H30F3N5O7 — CID 135605600

About ethyl (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

ethyl (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 135605600) has the molecular formula C26H30F3N5O7 and a molecular weight of 581.55 g/mol. Its IUPAC name is ethyl (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: ethyl (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: 135605600
• Molecular Formula: C26H30F3N5O7
• Molecular Weight: 581.55 g/mol
• Exact Mass: 581.21
• IUPAC Name: ethyl (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: CCOC(=O)/C=C/[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@@H](CC)n1cc(C(F)(F)F)cc(NC(=O)c2cc(C)on2)c1=O
• InChI: InChI=1S/C26H30F3N5O7/c1-4-20(24(38)31-17(6-7-21(35)40-5-2)11-15-8-9-30-22(15)36)34-13-16(26(27,28)29)12-19(25(34)39)32-23(37)18-10-14(3)41-33-18/h6-7,10,12-13,15,17,20H,4-5,8-9,11H2,1-3H3,(H,30,36)(H,31,38)(H,32,37)/b7-6+/t15-,17+,20+/m0/s1
• InChIKey: FQCJJBVXFANIRP-XDVZBTSLSA-N
• XLogP: 2.50
• TPSA: 161.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	581.55
LogP ≤ 5	2.50
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 ethyl (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 ethyl (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 135605600) is ethyl (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 ethyl (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 ethyl (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 CCOC(=O)/C=C/[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@@H](CC)n1cc(C(F)(F)F)cc(NC(=O)c2cc(C)on2)c1=O.

What is the InChIKey of ethyl (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 FQCJJBVXFANIRP-XDVZBTSLSA-N. The full InChI is InChI=1S/C26H30F3N5O7/c1-4-20(24(38)31-17(6-7-21(35)40-5-2)11-15-8-9-30-22(15)36)34-13-16(26(27,28)29)12-19(25(34)39)32-23(37)18-10-14(3)41-33-18/h6-7,10,12-13,15,17,20H,4-5,8-9,11H2,1-3H3,(H,30,36)(H,31,38)(H,32,37)/b7-6+/t15-,17+,20+/m0/s1.

What are the key properties of ethyl (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?

ethyl (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 581.55 g/mol, XLogP of 2.50, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (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 135605600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).