N-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-4,4-difluoropyrrolidin-2-yl]methyl]-4-[4-[[(2R)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-4,4-difluoropyrrolidin-2-yl]methyl-(2-phenylethyl)carbamoyl]phenyl]-N-(2-phenylethyl)benzamide

C64H82F4N8O6 — CID 44609477

About N-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-4,4-difluoropyrrolidin-2-yl]methyl]-4-[4-[[(2R)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-4,4-difluoropyrrolidin-2-yl]methyl-(2-phenylethyl)carbamoyl]phenyl]-N-(2-phenylethyl)benzamide

N-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-4,4-difluoropyrrolidin-2-yl]methyl]-4-[4-[[(2R)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-4,4-difluoropyrrolidin-2-yl]methyl-(2-phenylethyl)carbamoyl]phenyl]-N-(2-phenylethyl)benzamide (PubChem CID 44609477) has the molecular formula C64H82F4N8O6 and a molecular weight of 1135.40 g/mol. Its IUPAC name is N-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-4,4-difluoropyrrolidin-2-yl]methyl]-4-[4-[[(2R)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-4,4-difluoropyrrolidin-2-yl]methyl-(2-phenylethyl)carbamoyl]phenyl]-N-(2-phenylethyl)benzamide.

Molecular Properties

• Compound Name: N-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-4,4-difluoropyrrolidin-2-yl]methyl]-4-[4-[[(2R)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-4,4-difluoropyrrolidin-2-yl]methyl-(2-phenylethyl)carbamoyl]phenyl]-N-(2-phenylethyl)benzamide
• PubChem CID: 44609477
• Molecular Formula: C64H82F4N8O6
• Molecular Weight: 1135.40 g/mol
• Exact Mass: 1134.63
• IUPAC Name: N-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-4,4-difluoropyrrolidin-2-yl]methyl]-4-[4-[[(2R)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-4,4-difluoropyrrolidin-2-yl]methyl-(2-phenylethyl)carbamoyl]phenyl]-N-(2-phenylethyl)benzamide
• SMILES: CN[C@@H](C)C(=O)N[C@H](C(=O)N1CC(F)(F)C[C@H]1CN(CCc1ccccc1)C(=O)c1ccc(-c2ccc(C(=O)N(CCc3ccccc3)C[C@H]3CC(F)(F)CN3C(=O)[C@@H](NC(=O)[C@H](C)NC)C3CCCCC3)cc2)cc1)C1CCCCC1
• InChI: InChI=1S/C64H82F4N8O6/c1-43(69-3)57(77)71-55(49-21-13-7-14-22-49)61(81)75-41-63(65,66)37-53(75)39-73(35-33-45-17-9-5-10-18-45)59(79)51-29-25-47(26-30-51)48-27-31-52(32-28-48)60(80)74(36-34-46-19-11-6-12-20-46)40-54-38-64(67,68)42-76(54)62(82)56(50-23-15-8-16-24-50)72-58(78)44(2)70-4/h5-6,9-12,17-20,25-32,43-44,49-50,53-56,69-70H,7-8,13-16,21-24,33-42H2,1-4H3,(H,71,77)(H,72,78)/t43-,44-,53-,54+,55-,56-/m0/s1
• InChIKey: MFOTYXOOHUJUMR-ZADJHTLDSA-N
• XLogP: 8.54
• TPSA: 163.50 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 23
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1135.40
LogP ≤ 5	8.54
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-4,4-difluoropyrrolidin-2-yl]methyl]-4-[4-[[(2R)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-4,4-difluoropyrrolidin-2-yl]methyl-(2-phenylethyl)carbamoyl]phenyl]-N-(2-phenylethyl)benzamide?

The IUPAC name of N-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-4,4-difluoropyrrolidin-2-yl]methyl]-4-[4-[[(2R)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-4,4-difluoropyrrolidin-2-yl]methyl-(2-phenylethyl)carbamoyl]phenyl]-N-(2-phenylethyl)benzamide (CID 44609477) is N-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-4,4-difluoropyrrolidin-2-yl]methyl]-4-[4-[[(2R)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-4,4-difluoropyrrolidin-2-yl]methyl-(2-phenylethyl)carbamoyl]phenyl]-N-(2-phenylethyl)benzamide.

What is the SMILES notation for N-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-4,4-difluoropyrrolidin-2-yl]methyl]-4-[4-[[(2R)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-4,4-difluoropyrrolidin-2-yl]methyl-(2-phenylethyl)carbamoyl]phenyl]-N-(2-phenylethyl)benzamide?

The canonical SMILES for N-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-4,4-difluoropyrrolidin-2-yl]methyl]-4-[4-[[(2R)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-4,4-difluoropyrrolidin-2-yl]methyl-(2-phenylethyl)carbamoyl]phenyl]-N-(2-phenylethyl)benzamide is CN[C@@H](C)C(=O)N[C@H](C(=O)N1CC(F)(F)C[C@H]1CN(CCc1ccccc1)C(=O)c1ccc(-c2ccc(C(=O)N(CCc3ccccc3)C[C@H]3CC(F)(F)CN3C(=O)[C@@H](NC(=O)[C@H](C)NC)C3CCCCC3)cc2)cc1)C1CCCCC1.

What is the InChIKey of N-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-4,4-difluoropyrrolidin-2-yl]methyl]-4-[4-[[(2R)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-4,4-difluoropyrrolidin-2-yl]methyl-(2-phenylethyl)carbamoyl]phenyl]-N-(2-phenylethyl)benzamide?

The InChIKey is MFOTYXOOHUJUMR-ZADJHTLDSA-N. The full InChI is InChI=1S/C64H82F4N8O6/c1-43(69-3)57(77)71-55(49-21-13-7-14-22-49)61(81)75-41-63(65,66)37-53(75)39-73(35-33-45-17-9-5-10-18-45)59(79)51-29-25-47(26-30-51)48-27-31-52(32-28-48)60(80)74(36-34-46-19-11-6-12-20-46)40-54-38-64(67,68)42-76(54)62(82)56(50-23-15-8-16-24-50)72-58(78)44(2)70-4/h5-6,9-12,17-20,25-32,43-44,49-50,53-56,69-70H,7-8,13-16,21-24,33-42H2,1-4H3,(H,71,77)(H,72,78)/t43-,44-,53-,54+,55-,56-/m0/s1.

What are the key properties of N-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-4,4-difluoropyrrolidin-2-yl]methyl]-4-[4-[[(2R)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-4,4-difluoropyrrolidin-2-yl]methyl-(2-phenylethyl)carbamoyl]phenyl]-N-(2-phenylethyl)benzamide?

N-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-4,4-difluoropyrrolidin-2-yl]methyl]-4-[4-[[(2R)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-4,4-difluoropyrrolidin-2-yl]methyl-(2-phenylethyl)carbamoyl]phenyl]-N-(2-phenylethyl)benzamide has a molecular weight of 1135.40 g/mol, XLogP of 8.54, 23 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-4,4-difluoropyrrolidin-2-yl]methyl]-4-[4-[[(2R)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-4,4-difluoropyrrolidin-2-yl]methyl-(2-phenylethyl)carbamoyl]phenyl]-N-(2-phenylethyl)benzamide is sourced from PubChem (CID 44609477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).