2-[3-chloro-4-[5-[(3R)-3-[[(E,2S)-5-ethoxy-1-[(3S)-3-formylpyrrolidin-3-yl]-5-oxopent-3-en-2-yl]carbamoyl]hex-5-ynoyl]-1H-pyrrol-2-yl]phenyl]ethyl (E,4S)-4-[[(2R)-2-ethyl-4-oxo-4-[5-[2-(trifluoromethyl)phenyl]-1H-pyrrol-2-yl]butanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate

C57H62ClF3N6O10 — CID 142092483

About 2-[3-chloro-4-[5-[(3R)-3-[[(E,2S)-5-ethoxy-1-[(3S)-3-formylpyrrolidin-3-yl]-5-oxopent-3-en-2-yl]carbamoyl]hex-5-ynoyl]-1H-pyrrol-2-yl]phenyl]ethyl (E,4S)-4-[[(2R)-2-ethyl-4-oxo-4-[5-[2-(trifluoromethyl)phenyl]-1H-pyrrol-2-yl]butanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate

2-[3-chloro-4-[5-[(3R)-3-[[(E,2S)-5-ethoxy-1-[(3S)-3-formylpyrrolidin-3-yl]-5-oxopent-3-en-2-yl]carbamoyl]hex-5-ynoyl]-1H-pyrrol-2-yl]phenyl]ethyl (E,4S)-4-[[(2R)-2-ethyl-4-oxo-4-[5-[2-(trifluoromethyl)phenyl]-1H-pyrrol-2-yl]butanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate (PubChem CID 142092483) has the molecular formula C57H62ClF3N6O10 and a molecular weight of 1083.60 g/mol. Its IUPAC name is 2-[3-chloro-4-[5-[(3R)-3-[[(E,2S)-5-ethoxy-1-[(3S)-3-formylpyrrolidin-3-yl]-5-oxopent-3-en-2-yl]carbamoyl]hex-5-ynoyl]-1H-pyrrol-2-yl]phenyl]ethyl (E,4S)-4-[[(2R)-2-ethyl-4-oxo-4-[5-[2-(trifluoromethyl)phenyl]-1H-pyrrol-2-yl]butanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate.

Molecular Properties

• Compound Name: 2-[3-chloro-4-[5-[(3R)-3-[[(E,2S)-5-ethoxy-1-[(3S)-3-formylpyrrolidin-3-yl]-5-oxopent-3-en-2-yl]carbamoyl]hex-5-ynoyl]-1H-pyrrol-2-yl]phenyl]ethyl (E,4S)-4-[[(2R)-2-ethyl-4-oxo-4-[5-[2-(trifluoromethyl)phenyl]-1H-pyrrol-2-yl]butanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate
• PubChem CID: 142092483
• Molecular Formula: C57H62ClF3N6O10
• Molecular Weight: 1083.60 g/mol
• Exact Mass: 1082.42
• IUPAC Name: 2-[3-chloro-4-[5-[(3R)-3-[[(E,2S)-5-ethoxy-1-[(3S)-3-formylpyrrolidin-3-yl]-5-oxopent-3-en-2-yl]carbamoyl]hex-5-ynoyl]-1H-pyrrol-2-yl]phenyl]ethyl (E,4S)-4-[[(2R)-2-ethyl-4-oxo-4-[5-[2-(trifluoromethyl)phenyl]-1H-pyrrol-2-yl]butanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate
• SMILES: C#CC[C@H](CC(=O)c1ccc(-c2ccc(CCOC(=O)/C=C/[C@H](C[C@@H]3CCNC3=O)NC(=O)[C@H](CC)CC(=O)c3ccc(-c4ccccc4C(F)(F)F)[nH]3)cc2Cl)[nH]1)C(=O)N[C@H](/C=C/C(=O)OCC)C[C@@]1(C=O)CCNC1
• InChI: InChI=1S/C57H62ClF3N6O10/c1-4-9-37(55(75)65-40(14-21-51(71)76-6-3)32-56(34-68)24-26-62-33-56)31-50(70)48-19-17-46(67-48)42-15-12-35(28-44(42)58)23-27-77-52(72)20-13-39(29-38-22-25-63-53(38)73)64-54(74)36(5-2)30-49(69)47-18-16-45(66-47)41-10-7-8-11-43(41)57(59,60)61/h1,7-8,10-21,28,34,36-40,62,66-67H,5-6,9,22-27,29-33H2,2-3H3,(H,63,73)(H,64,74)(H,65,75)/b20-13+,21-14+/t36-,37-,38+,39-,40-,56+/m1/s1
• InChIKey: MSQTYTQGLAMHDW-UXDBGAKESA-N
• XLogP: 7.69
• TPSA: 234.72 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 27
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1083.60
LogP ≤ 5	7.69
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-chloro-4-[5-[(3R)-3-[[(E,2S)-5-ethoxy-1-[(3S)-3-formylpyrrolidin-3-yl]-5-oxopent-3-en-2-yl]carbamoyl]hex-5-ynoyl]-1H-pyrrol-2-yl]phenyl]ethyl (E,4S)-4-[[(2R)-2-ethyl-4-oxo-4-[5-[2-(trifluoromethyl)phenyl]-1H-pyrrol-2-yl]butanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate?

The IUPAC name of 2-[3-chloro-4-[5-[(3R)-3-[[(E,2S)-5-ethoxy-1-[(3S)-3-formylpyrrolidin-3-yl]-5-oxopent-3-en-2-yl]carbamoyl]hex-5-ynoyl]-1H-pyrrol-2-yl]phenyl]ethyl (E,4S)-4-[[(2R)-2-ethyl-4-oxo-4-[5-[2-(trifluoromethyl)phenyl]-1H-pyrrol-2-yl]butanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate (CID 142092483) is 2-[3-chloro-4-[5-[(3R)-3-[[(E,2S)-5-ethoxy-1-[(3S)-3-formylpyrrolidin-3-yl]-5-oxopent-3-en-2-yl]carbamoyl]hex-5-ynoyl]-1H-pyrrol-2-yl]phenyl]ethyl (E,4S)-4-[[(2R)-2-ethyl-4-oxo-4-[5-[2-(trifluoromethyl)phenyl]-1H-pyrrol-2-yl]butanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate.

What is the SMILES notation for 2-[3-chloro-4-[5-[(3R)-3-[[(E,2S)-5-ethoxy-1-[(3S)-3-formylpyrrolidin-3-yl]-5-oxopent-3-en-2-yl]carbamoyl]hex-5-ynoyl]-1H-pyrrol-2-yl]phenyl]ethyl (E,4S)-4-[[(2R)-2-ethyl-4-oxo-4-[5-[2-(trifluoromethyl)phenyl]-1H-pyrrol-2-yl]butanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate?

The canonical SMILES for 2-[3-chloro-4-[5-[(3R)-3-[[(E,2S)-5-ethoxy-1-[(3S)-3-formylpyrrolidin-3-yl]-5-oxopent-3-en-2-yl]carbamoyl]hex-5-ynoyl]-1H-pyrrol-2-yl]phenyl]ethyl (E,4S)-4-[[(2R)-2-ethyl-4-oxo-4-[5-[2-(trifluoromethyl)phenyl]-1H-pyrrol-2-yl]butanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate is C#CC[C@H](CC(=O)c1ccc(-c2ccc(CCOC(=O)/C=C/[C@H](C[C@@H]3CCNC3=O)NC(=O)[C@H](CC)CC(=O)c3ccc(-c4ccccc4C(F)(F)F)[nH]3)cc2Cl)[nH]1)C(=O)N[C@H](/C=C/C(=O)OCC)C[C@@]1(C=O)CCNC1.

What is the InChIKey of 2-[3-chloro-4-[5-[(3R)-3-[[(E,2S)-5-ethoxy-1-[(3S)-3-formylpyrrolidin-3-yl]-5-oxopent-3-en-2-yl]carbamoyl]hex-5-ynoyl]-1H-pyrrol-2-yl]phenyl]ethyl (E,4S)-4-[[(2R)-2-ethyl-4-oxo-4-[5-[2-(trifluoromethyl)phenyl]-1H-pyrrol-2-yl]butanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate?

The InChIKey is MSQTYTQGLAMHDW-UXDBGAKESA-N. The full InChI is InChI=1S/C57H62ClF3N6O10/c1-4-9-37(55(75)65-40(14-21-51(71)76-6-3)32-56(34-68)24-26-62-33-56)31-50(70)48-19-17-46(67-48)42-15-12-35(28-44(42)58)23-27-77-52(72)20-13-39(29-38-22-25-63-53(38)73)64-54(74)36(5-2)30-49(69)47-18-16-45(66-47)41-10-7-8-11-43(41)57(59,60)61/h1,7-8,10-21,28,34,36-40,62,66-67H,5-6,9,22-27,29-33H2,2-3H3,(H,63,73)(H,64,74)(H,65,75)/b20-13+,21-14+/t36-,37-,38+,39-,40-,56+/m1/s1.

What are the key properties of 2-[3-chloro-4-[5-[(3R)-3-[[(E,2S)-5-ethoxy-1-[(3S)-3-formylpyrrolidin-3-yl]-5-oxopent-3-en-2-yl]carbamoyl]hex-5-ynoyl]-1H-pyrrol-2-yl]phenyl]ethyl (E,4S)-4-[[(2R)-2-ethyl-4-oxo-4-[5-[2-(trifluoromethyl)phenyl]-1H-pyrrol-2-yl]butanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate?

2-[3-chloro-4-[5-[(3R)-3-[[(E,2S)-5-ethoxy-1-[(3S)-3-formylpyrrolidin-3-yl]-5-oxopent-3-en-2-yl]carbamoyl]hex-5-ynoyl]-1H-pyrrol-2-yl]phenyl]ethyl (E,4S)-4-[[(2R)-2-ethyl-4-oxo-4-[5-[2-(trifluoromethyl)phenyl]-1H-pyrrol-2-yl]butanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate has a molecular weight of 1083.60 g/mol, XLogP of 7.69, 27 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-chloro-4-[5-[(3R)-3-[[(E,2S)-5-ethoxy-1-[(3S)-3-formylpyrrolidin-3-yl]-5-oxopent-3-en-2-yl]carbamoyl]hex-5-ynoyl]-1H-pyrrol-2-yl]phenyl]ethyl (E,4S)-4-[[(2R)-2-ethyl-4-oxo-4-[5-[2-(trifluoromethyl)phenyl]-1H-pyrrol-2-yl]butanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate is sourced from PubChem (CID 142092483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).