2-fluoroethyl N-[1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(2-fluoroethoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C42H52F2N8O6 — CID 59669210

About 2-fluoroethyl N-[1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(2-fluoroethoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

2-fluoroethyl N-[1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(2-fluoroethoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 59669210) has the molecular formula C42H52F2N8O6 and a molecular weight of 802.92 g/mol. Its IUPAC name is 2-fluoroethyl N-[1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(2-fluoroethoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: 2-fluoroethyl N-[1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(2-fluoroethoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 59669210
• Molecular Formula: C42H52F2N8O6
• Molecular Weight: 802.92 g/mol
• Exact Mass: 802.40
• IUPAC Name: 2-fluoroethyl N-[1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(2-fluoroethoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: CC(C)C(NC(=O)OCCF)C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OCCF)C(C)C)[nH]4)cc3)cc2)[nH]1
• InChI: InChI=1S/C42H52F2N8O6/c1-25(2)35(49-41(55)57-21-17-43)39(53)51-19-5-7-33(51)37-45-23-31(47-37)29-13-9-27(10-14-29)28-11-15-30(16-12-28)32-24-46-38(48-32)34-8-6-20-52(34)40(54)36(26(3)4)50-42(56)58-22-18-44/h9-16,23-26,33-36H,5-8,17-22H2,1-4H3,(H,45,47)(H,46,48)(H,49,55)(H,50,56)/t33-,34-,35-,36?/m0/s1
• InChIKey: DVYKKGHCKSOSKI-SFGGGBLOSA-N
• XLogP: 6.90
• TPSA: 174.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	802.92
LogP ≤ 5	6.90
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-fluoroethyl N-[1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(2-fluoroethoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of 2-fluoroethyl N-[1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(2-fluoroethoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 59669210) is 2-fluoroethyl N-[1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(2-fluoroethoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for 2-fluoroethyl N-[1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(2-fluoroethoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for 2-fluoroethyl N-[1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(2-fluoroethoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is CC(C)C(NC(=O)OCCF)C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OCCF)C(C)C)[nH]4)cc3)cc2)[nH]1.

What is the InChIKey of 2-fluoroethyl N-[1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(2-fluoroethoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is DVYKKGHCKSOSKI-SFGGGBLOSA-N. The full InChI is InChI=1S/C42H52F2N8O6/c1-25(2)35(49-41(55)57-21-17-43)39(53)51-19-5-7-33(51)37-45-23-31(47-37)29-13-9-27(10-14-29)28-11-15-30(16-12-28)32-24-46-38(48-32)34-8-6-20-52(34)40(54)36(26(3)4)50-42(56)58-22-18-44/h9-16,23-26,33-36H,5-8,17-22H2,1-4H3,(H,45,47)(H,46,48)(H,49,55)(H,50,56)/t33-,34-,35-,36?/m0/s1.

What are the key properties of 2-fluoroethyl N-[1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(2-fluoroethoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

2-fluoroethyl N-[1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(2-fluoroethoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 802.92 g/mol, XLogP of 6.90, 15 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-fluoroethyl N-[1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(2-fluoroethoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 59669210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).