ethyl (E,4S)-4-[[(2R)-2-benzyl-4-oxo-4-[5-[2-(trifluoromethyl)phenyl]-1H-pyrrol-2-yl]butanoyl]amino]-5-[(3S)-2-hydroxypyrrolidin-3-yl]pent-2-enoate

C33H36F3N3O5 — CID 162602712

About ethyl (E,4S)-4-[[(2R)-2-benzyl-4-oxo-4-[5-[2-(trifluoromethyl)phenyl]-1H-pyrrol-2-yl]butanoyl]amino]-5-[(3S)-2-hydroxypyrrolidin-3-yl]pent-2-enoate

ethyl (E,4S)-4-[[(2R)-2-benzyl-4-oxo-4-[5-[2-(trifluoromethyl)phenyl]-1H-pyrrol-2-yl]butanoyl]amino]-5-[(3S)-2-hydroxypyrrolidin-3-yl]pent-2-enoate (PubChem CID 162602712) has the molecular formula C33H36F3N3O5 and a molecular weight of 611.66 g/mol. Its IUPAC name is ethyl (E,4S)-4-[[(2R)-2-benzyl-4-oxo-4-[5-[2-(trifluoromethyl)phenyl]-1H-pyrrol-2-yl]butanoyl]amino]-5-[(3S)-2-hydroxypyrrolidin-3-yl]pent-2-enoate.

Molecular Properties

• Compound Name: ethyl (E,4S)-4-[[(2R)-2-benzyl-4-oxo-4-[5-[2-(trifluoromethyl)phenyl]-1H-pyrrol-2-yl]butanoyl]amino]-5-[(3S)-2-hydroxypyrrolidin-3-yl]pent-2-enoate
• PubChem CID: 162602712
• Molecular Formula: C33H36F3N3O5
• Molecular Weight: 611.66 g/mol
• Exact Mass: 611.26
• IUPAC Name: ethyl (E,4S)-4-[[(2R)-2-benzyl-4-oxo-4-[5-[2-(trifluoromethyl)phenyl]-1H-pyrrol-2-yl]butanoyl]amino]-5-[(3S)-2-hydroxypyrrolidin-3-yl]pent-2-enoate
• SMILES: CCOC(=O)/C=C/[C@H](C[C@@H]1CCNC1O)NC(=O)[C@@H](CC(=O)c1ccc(-c2ccccc2C(F)(F)F)[nH]1)Cc1ccccc1
• InChI: InChI=1S/C33H36F3N3O5/c1-2-44-30(41)15-12-24(19-22-16-17-37-31(22)42)38-32(43)23(18-21-8-4-3-5-9-21)20-29(40)28-14-13-27(39-28)25-10-6-7-11-26(25)33(34,35)36/h3-15,22-24,31,37,39,42H,2,16-20H2,1H3,(H,38,43)/b15-12+/t22-,23+,24+,31?/m0/s1
• InChIKey: NCNCXXWRBVLJKG-ZEHVGLCASA-N
• XLogP: 5.05
• TPSA: 120.52 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.66
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

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-benzyl-4-oxo-4-[5-[2-(trifluoromethyl)phenyl]-1H-pyrrol-2-yl]butanoyl]amino]-5-[(3S)-2-hydroxypyrrolidin-3-yl]pent-2-enoate?

The IUPAC name of ethyl (E,4S)-4-[[(2R)-2-benzyl-4-oxo-4-[5-[2-(trifluoromethyl)phenyl]-1H-pyrrol-2-yl]butanoyl]amino]-5-[(3S)-2-hydroxypyrrolidin-3-yl]pent-2-enoate (CID 162602712) is ethyl (E,4S)-4-[[(2R)-2-benzyl-4-oxo-4-[5-[2-(trifluoromethyl)phenyl]-1H-pyrrol-2-yl]butanoyl]amino]-5-[(3S)-2-hydroxypyrrolidin-3-yl]pent-2-enoate.

What is the SMILES notation for ethyl (E,4S)-4-[[(2R)-2-benzyl-4-oxo-4-[5-[2-(trifluoromethyl)phenyl]-1H-pyrrol-2-yl]butanoyl]amino]-5-[(3S)-2-hydroxypyrrolidin-3-yl]pent-2-enoate?

The canonical SMILES for ethyl (E,4S)-4-[[(2R)-2-benzyl-4-oxo-4-[5-[2-(trifluoromethyl)phenyl]-1H-pyrrol-2-yl]butanoyl]amino]-5-[(3S)-2-hydroxypyrrolidin-3-yl]pent-2-enoate is CCOC(=O)/C=C/[C@H](C[C@@H]1CCNC1O)NC(=O)[C@@H](CC(=O)c1ccc(-c2ccccc2C(F)(F)F)[nH]1)Cc1ccccc1.

What is the InChIKey of ethyl (E,4S)-4-[[(2R)-2-benzyl-4-oxo-4-[5-[2-(trifluoromethyl)phenyl]-1H-pyrrol-2-yl]butanoyl]amino]-5-[(3S)-2-hydroxypyrrolidin-3-yl]pent-2-enoate?

The InChIKey is NCNCXXWRBVLJKG-ZEHVGLCASA-N. The full InChI is InChI=1S/C33H36F3N3O5/c1-2-44-30(41)15-12-24(19-22-16-17-37-31(22)42)38-32(43)23(18-21-8-4-3-5-9-21)20-29(40)28-14-13-27(39-28)25-10-6-7-11-26(25)33(34,35)36/h3-15,22-24,31,37,39,42H,2,16-20H2,1H3,(H,38,43)/b15-12+/t22-,23+,24+,31?/m0/s1.

What are the key properties of ethyl (E,4S)-4-[[(2R)-2-benzyl-4-oxo-4-[5-[2-(trifluoromethyl)phenyl]-1H-pyrrol-2-yl]butanoyl]amino]-5-[(3S)-2-hydroxypyrrolidin-3-yl]pent-2-enoate?

ethyl (E,4S)-4-[[(2R)-2-benzyl-4-oxo-4-[5-[2-(trifluoromethyl)phenyl]-1H-pyrrol-2-yl]butanoyl]amino]-5-[(3S)-2-hydroxypyrrolidin-3-yl]pent-2-enoate has a molecular weight of 611.66 g/mol, XLogP of 5.05, 13 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (E,4S)-4-[[(2R)-2-benzyl-4-oxo-4-[5-[2-(trifluoromethyl)phenyl]-1H-pyrrol-2-yl]butanoyl]amino]-5-[(3S)-2-hydroxypyrrolidin-3-yl]pent-2-enoate is sourced from PubChem (CID 162602712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).