ethyl (E,4S)-4-[[(2R)-2-benzyl-4-oxo-4-[5-[2-(trifluoromethyl)phenyl]-1H-pyrrol-2-yl]butanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate;ethyl (E,4S)-5-[(3S)-2-oxopyrrolidin-3-yl]-4-[[(2R)-2-[2-oxo-2-[5-[2-(trifluoromethyl)phenyl]-1H-pyrrol-2-yl]ethyl]pent-4-ynoyl]amino]pent-2-enoate;(2R)-2-[(4-fluorophenyl)methyl]-N-[(1E,2S)-1-(2-methylideneoxolan-3-ylidene)-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-4-(5-naphthalen-1-yl-1H-pyrrol-2-yl)-4-oxobutanamide;2-[(4-fluorophenyl)methyl]-N-[(1E,2S)-1-(2-methylideneoxolan-3-ylidene)-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-4-oxo-4-(1H-pyrrol-2-yl)butanamide

C126H130F8N12O18 — CID 90918710

About ethyl (E,4S)-4-[[(2R)-2-benzyl-4-oxo-4-[5-[2-(trifluoromethyl)phenyl]-1H-pyrrol-2-yl]butanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate;ethyl (E,4S)-5-[(3S)-2-oxopyrrolidin-3-yl]-4-[[(2R)-2-[2-oxo-2-[5-[2-(trifluoromethyl)phenyl]-1H-pyrrol-2-yl]ethyl]pent-4-ynoyl]amino]pent-2-enoate;(2R)-2-[(4-fluorophenyl)methyl]-N-[(1E,2S)-1-(2-methylideneoxolan-3-ylidene)-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-4-(5-naphthalen-1-yl-1H-pyrrol-2-yl)-4-oxobutanamide;2-[(4-fluorophenyl)methyl]-N-[(1E,2S)-1-(2-methylideneoxolan-3-ylidene)-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-4-oxo-4-(1H-pyrrol-2-yl)butanamide

ethyl (E,4S)-4-[[(2R)-2-benzyl-4-oxo-4-[5-[2-(trifluoromethyl)phenyl]-1H-pyrrol-2-yl]butanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate;ethyl (E,4S)-5-[(3S)-2-oxopyrrolidin-3-yl]-4-[[(2R)-2-[2-oxo-2-[5-[2-(trifluoromethyl)phenyl]-1H-pyrrol-2-yl]ethyl]pent-4-ynoyl]amino]pent-2-enoate;(2R)-2-[(4-fluorophenyl)methyl]-N-[(1E,2S)-1-(2-methylideneoxolan-3-ylidene)-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-4-(5-naphthalen-1-yl-1H-pyrrol-2-yl)-4-oxobutanamide;2-[(4-fluorophenyl)methyl]-N-[(1E,2S)-1-(2-methylideneoxolan-3-ylidene)-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-4-oxo-4-(1H-pyrrol-2-yl)butanamide (PubChem CID 90918710) has the molecular formula C126H130F8N12O18 and a molecular weight of 2252.48 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-oxopyrrolidin-3-yl]pent-2-enoate;ethyl (E,4S)-5-[(3S)-2-oxopyrrolidin-3-yl]-4-[[(2R)-2-[2-oxo-2-[5-[2-(trifluoromethyl)phenyl]-1H-pyrrol-2-yl]ethyl]pent-4-ynoyl]amino]pent-2-enoate;(2R)-2-[(4-fluorophenyl)methyl]-N-[(1E,2S)-1-(2-methylideneoxolan-3-ylidene)-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-4-(5-naphthalen-1-yl-1H-pyrrol-2-yl)-4-oxobutanamide;2-[(4-fluorophenyl)methyl]-N-[(1E,2S)-1-(2-methylideneoxolan-3-ylidene)-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-4-oxo-4-(1H-pyrrol-2-yl)butanamide.

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-oxopyrrolidin-3-yl]pent-2-enoate;ethyl (E,4S)-5-[(3S)-2-oxopyrrolidin-3-yl]-4-[[(2R)-2-[2-oxo-2-[5-[2-(trifluoromethyl)phenyl]-1H-pyrrol-2-yl]ethyl]pent-4-ynoyl]amino]pent-2-enoate;(2R)-2-[(4-fluorophenyl)methyl]-N-[(1E,2S)-1-(2-methylideneoxolan-3-ylidene)-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-4-(5-naphthalen-1-yl-1H-pyrrol-2-yl)-4-oxobutanamide;2-[(4-fluorophenyl)methyl]-N-[(1E,2S)-1-(2-methylideneoxolan-3-ylidene)-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-4-oxo-4-(1H-pyrrol-2-yl)butanamide
• PubChem CID: 90918710
• Molecular Formula: C126H130F8N12O18
• Molecular Weight: 2252.48 g/mol
• Exact Mass: 2250.95
• 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-oxopyrrolidin-3-yl]pent-2-enoate;ethyl (E,4S)-5-[(3S)-2-oxopyrrolidin-3-yl]-4-[[(2R)-2-[2-oxo-2-[5-[2-(trifluoromethyl)phenyl]-1H-pyrrol-2-yl]ethyl]pent-4-ynoyl]amino]pent-2-enoate;(2R)-2-[(4-fluorophenyl)methyl]-N-[(1E,2S)-1-(2-methylideneoxolan-3-ylidene)-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-4-(5-naphthalen-1-yl-1H-pyrrol-2-yl)-4-oxobutanamide;2-[(4-fluorophenyl)methyl]-N-[(1E,2S)-1-(2-methylideneoxolan-3-ylidene)-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-4-oxo-4-(1H-pyrrol-2-yl)butanamide
• SMILES: C#CC[C@H](CC(=O)c1ccc(-c2ccccc2C(F)(F)F)[nH]1)C(=O)N[C@H](/C=C/C(=O)OCC)C[C@@H]1CCNC1=O.C=C1OCC/C1=C\[C@H](C[C@@H]1CCNC1=O)NC(=O)C(CC(=O)c1ccc[nH]1)Cc1ccc(F)cc1.C=C1OCC/C1=C\[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@@H](CC(=O)c1ccc(-c2cccc3ccccc23)[nH]1)Cc1ccc(F)cc1.CCOC(=O)/C=C/[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@@H](CC(=O)c1ccc(-c2ccccc2C(F)(F)F)[nH]1)Cc1ccccc1
• InChI: InChI=1S/C37H36FN3O4.C33H34F3N3O5.C29H30F3N3O5.C27H30FN3O4/c1-23-26(16-18-45-23)20-30(21-27-15-17-39-36(27)43)40-37(44)28(19-24-9-11-29(38)12-10-24)22-35(42)34-14-13-33(41-34)32-8-4-6-25-5-2-3-7-31(25)32;1-2-44-30(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;1-3-7-18(28(39)34-20(10-13-26(37)40-4-2)16-19-14-15-33-27(19)38)17-25(36)24-12-11-23(35-24)21-8-5-6-9-22(21)29(30,31)32;1-17-19(9-12-35-17)14-23(15-20-8-11-30-26(20)33)31-27(34)21(13-18-4-6-22(28)7-5-18)16-25(32)24-3-2-10-29-24/h2-14,20,27-28,30,41H,1,15-19,21-22H2,(H,39,43)(H,40,44);3-15,22-24,39H,2,16-20H2,1H3,(H,37,42)(H,38,43);1,5-6,8-13,18-20,35H,4,7,14-17H2,2H3,(H,33,38)(H,34,39);2-7,10,14,20-21,23,29H,1,8-9,11-13,15-16H2,(H,30,33)(H,31,34)/b26-20+;15-12+;13-10+;19-14+/t27-,28+,30+;22-,23+,24+;18-,19+,20-;20-,21?,23+/m0010/s1
• InChIKey: VRHZIGRFLARFPC-SFFQUFTMSA-N
• XLogP: 19.04
• TPSA: 435.30 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 18
• Rotatable Bonds: 46
• Heavy Atoms: 164
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2252.48
LogP ≤ 5	19.04
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', '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-oxopyrrolidin-3-yl]pent-2-enoate;ethyl (E,4S)-5-[(3S)-2-oxopyrrolidin-3-yl]-4-[[(2R)-2-[2-oxo-2-[5-[2-(trifluoromethyl)phenyl]-1H-pyrrol-2-yl]ethyl]pent-4-ynoyl]amino]pent-2-enoate;(2R)-2-[(4-fluorophenyl)methyl]-N-[(1E,2S)-1-(2-methylideneoxolan-3-ylidene)-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-4-(5-naphthalen-1-yl-1H-pyrrol-2-yl)-4-oxobutanamide;2-[(4-fluorophenyl)methyl]-N-[(1E,2S)-1-(2-methylideneoxolan-3-ylidene)-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-4-oxo-4-(1H-pyrrol-2-yl)butanamide?

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-oxopyrrolidin-3-yl]pent-2-enoate;ethyl (E,4S)-5-[(3S)-2-oxopyrrolidin-3-yl]-4-[[(2R)-2-[2-oxo-2-[5-[2-(trifluoromethyl)phenyl]-1H-pyrrol-2-yl]ethyl]pent-4-ynoyl]amino]pent-2-enoate;(2R)-2-[(4-fluorophenyl)methyl]-N-[(1E,2S)-1-(2-methylideneoxolan-3-ylidene)-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-4-(5-naphthalen-1-yl-1H-pyrrol-2-yl)-4-oxobutanamide;2-[(4-fluorophenyl)methyl]-N-[(1E,2S)-1-(2-methylideneoxolan-3-ylidene)-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-4-oxo-4-(1H-pyrrol-2-yl)butanamide (CID 90918710) is ethyl (E,4S)-4-[[(2R)-2-benzyl-4-oxo-4-[5-[2-(trifluoromethyl)phenyl]-1H-pyrrol-2-yl]butanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate;ethyl (E,4S)-5-[(3S)-2-oxopyrrolidin-3-yl]-4-[[(2R)-2-[2-oxo-2-[5-[2-(trifluoromethyl)phenyl]-1H-pyrrol-2-yl]ethyl]pent-4-ynoyl]amino]pent-2-enoate;(2R)-2-[(4-fluorophenyl)methyl]-N-[(1E,2S)-1-(2-methylideneoxolan-3-ylidene)-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-4-(5-naphthalen-1-yl-1H-pyrrol-2-yl)-4-oxobutanamide;2-[(4-fluorophenyl)methyl]-N-[(1E,2S)-1-(2-methylideneoxolan-3-ylidene)-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-4-oxo-4-(1H-pyrrol-2-yl)butanamide.

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-oxopyrrolidin-3-yl]pent-2-enoate;ethyl (E,4S)-5-[(3S)-2-oxopyrrolidin-3-yl]-4-[[(2R)-2-[2-oxo-2-[5-[2-(trifluoromethyl)phenyl]-1H-pyrrol-2-yl]ethyl]pent-4-ynoyl]amino]pent-2-enoate;(2R)-2-[(4-fluorophenyl)methyl]-N-[(1E,2S)-1-(2-methylideneoxolan-3-ylidene)-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-4-(5-naphthalen-1-yl-1H-pyrrol-2-yl)-4-oxobutanamide;2-[(4-fluorophenyl)methyl]-N-[(1E,2S)-1-(2-methylideneoxolan-3-ylidene)-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-4-oxo-4-(1H-pyrrol-2-yl)butanamide?

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-oxopyrrolidin-3-yl]pent-2-enoate;ethyl (E,4S)-5-[(3S)-2-oxopyrrolidin-3-yl]-4-[[(2R)-2-[2-oxo-2-[5-[2-(trifluoromethyl)phenyl]-1H-pyrrol-2-yl]ethyl]pent-4-ynoyl]amino]pent-2-enoate;(2R)-2-[(4-fluorophenyl)methyl]-N-[(1E,2S)-1-(2-methylideneoxolan-3-ylidene)-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-4-(5-naphthalen-1-yl-1H-pyrrol-2-yl)-4-oxobutanamide;2-[(4-fluorophenyl)methyl]-N-[(1E,2S)-1-(2-methylideneoxolan-3-ylidene)-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-4-oxo-4-(1H-pyrrol-2-yl)butanamide is C#CC[C@H](CC(=O)c1ccc(-c2ccccc2C(F)(F)F)[nH]1)C(=O)N[C@H](/C=C/C(=O)OCC)C[C@@H]1CCNC1=O.C=C1OCC/C1=C\[C@H](C[C@@H]1CCNC1=O)NC(=O)C(CC(=O)c1ccc[nH]1)Cc1ccc(F)cc1.C=C1OCC/C1=C\[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@@H](CC(=O)c1ccc(-c2cccc3ccccc23)[nH]1)Cc1ccc(F)cc1.CCOC(=O)/C=C/[C@H](C[C@@H]1CCNC1=O)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-oxopyrrolidin-3-yl]pent-2-enoate;ethyl (E,4S)-5-[(3S)-2-oxopyrrolidin-3-yl]-4-[[(2R)-2-[2-oxo-2-[5-[2-(trifluoromethyl)phenyl]-1H-pyrrol-2-yl]ethyl]pent-4-ynoyl]amino]pent-2-enoate;(2R)-2-[(4-fluorophenyl)methyl]-N-[(1E,2S)-1-(2-methylideneoxolan-3-ylidene)-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-4-(5-naphthalen-1-yl-1H-pyrrol-2-yl)-4-oxobutanamide;2-[(4-fluorophenyl)methyl]-N-[(1E,2S)-1-(2-methylideneoxolan-3-ylidene)-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-4-oxo-4-(1H-pyrrol-2-yl)butanamide?

The InChIKey is VRHZIGRFLARFPC-SFFQUFTMSA-N. The full InChI is InChI=1S/C37H36FN3O4.C33H34F3N3O5.C29H30F3N3O5.C27H30FN3O4/c1-23-26(16-18-45-23)20-30(21-27-15-17-39-36(27)43)40-37(44)28(19-24-9-11-29(38)12-10-24)22-35(42)34-14-13-33(41-34)32-8-4-6-25-5-2-3-7-31(25)32;1-2-44-30(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;1-3-7-18(28(39)34-20(10-13-26(37)40-4-2)16-19-14-15-33-27(19)38)17-25(36)24-12-11-23(35-24)21-8-5-6-9-22(21)29(30,31)32;1-17-19(9-12-35-17)14-23(15-20-8-11-30-26(20)33)31-27(34)21(13-18-4-6-22(28)7-5-18)16-25(32)24-3-2-10-29-24/h2-14,20,27-28,30,41H,1,15-19,21-22H2,(H,39,43)(H,40,44);3-15,22-24,39H,2,16-20H2,1H3,(H,37,42)(H,38,43);1,5-6,8-13,18-20,35H,4,7,14-17H2,2H3,(H,33,38)(H,34,39);2-7,10,14,20-21,23,29H,1,8-9,11-13,15-16H2,(H,30,33)(H,31,34)/b26-20+;15-12+;13-10+;19-14+/t27-,28+,30+;22-,23+,24+;18-,19+,20-;20-,21?,23+/m0010/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-oxopyrrolidin-3-yl]pent-2-enoate;ethyl (E,4S)-5-[(3S)-2-oxopyrrolidin-3-yl]-4-[[(2R)-2-[2-oxo-2-[5-[2-(trifluoromethyl)phenyl]-1H-pyrrol-2-yl]ethyl]pent-4-ynoyl]amino]pent-2-enoate;(2R)-2-[(4-fluorophenyl)methyl]-N-[(1E,2S)-1-(2-methylideneoxolan-3-ylidene)-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-4-(5-naphthalen-1-yl-1H-pyrrol-2-yl)-4-oxobutanamide;2-[(4-fluorophenyl)methyl]-N-[(1E,2S)-1-(2-methylideneoxolan-3-ylidene)-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-4-oxo-4-(1H-pyrrol-2-yl)butanamide?

ethyl (E,4S)-4-[[(2R)-2-benzyl-4-oxo-4-[5-[2-(trifluoromethyl)phenyl]-1H-pyrrol-2-yl]butanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate;ethyl (E,4S)-5-[(3S)-2-oxopyrrolidin-3-yl]-4-[[(2R)-2-[2-oxo-2-[5-[2-(trifluoromethyl)phenyl]-1H-pyrrol-2-yl]ethyl]pent-4-ynoyl]amino]pent-2-enoate;(2R)-2-[(4-fluorophenyl)methyl]-N-[(1E,2S)-1-(2-methylideneoxolan-3-ylidene)-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-4-(5-naphthalen-1-yl-1H-pyrrol-2-yl)-4-oxobutanamide;2-[(4-fluorophenyl)methyl]-N-[(1E,2S)-1-(2-methylideneoxolan-3-ylidene)-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-4-oxo-4-(1H-pyrrol-2-yl)butanamide has a molecular weight of 2252.48 g/mol, XLogP of 19.04, 46 rotatable bonds, 12 hydrogen bond donors, and 18 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-oxopyrrolidin-3-yl]pent-2-enoate;ethyl (E,4S)-5-[(3S)-2-oxopyrrolidin-3-yl]-4-[[(2R)-2-[2-oxo-2-[5-[2-(trifluoromethyl)phenyl]-1H-pyrrol-2-yl]ethyl]pent-4-ynoyl]amino]pent-2-enoate;(2R)-2-[(4-fluorophenyl)methyl]-N-[(1E,2S)-1-(2-methylideneoxolan-3-ylidene)-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-4-(5-naphthalen-1-yl-1H-pyrrol-2-yl)-4-oxobutanamide;2-[(4-fluorophenyl)methyl]-N-[(1E,2S)-1-(2-methylideneoxolan-3-ylidene)-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-4-oxo-4-(1H-pyrrol-2-yl)butanamide is sourced from PubChem (CID 90918710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).