(2S)-2-[(3S)-3-acetamido-3-(cyclopropylmethyl)-2-oxopyrrolidin-1-yl]-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-4-(4-fluorophenyl)butanamide

C38H45F3N4O5 — CID 68821530

About (2S)-2-[(3S)-3-acetamido-3-(cyclopropylmethyl)-2-oxopyrrolidin-1-yl]-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-4-(4-fluorophenyl)butanamide

(2S)-2-[(3S)-3-acetamido-3-(cyclopropylmethyl)-2-oxopyrrolidin-1-yl]-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-4-(4-fluorophenyl)butanamide (PubChem CID 68821530) has the molecular formula C38H45F3N4O5 and a molecular weight of 694.80 g/mol. Its IUPAC name is (2S)-2-[(3S)-3-acetamido-3-(cyclopropylmethyl)-2-oxopyrrolidin-1-yl]-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-4-(4-fluorophenyl)butanamide.

Molecular Properties

• Compound Name: (2S)-2-[(3S)-3-acetamido-3-(cyclopropylmethyl)-2-oxopyrrolidin-1-yl]-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-4-(4-fluorophenyl)butanamide
• PubChem CID: 68821530
• Molecular Formula: C38H45F3N4O5
• Molecular Weight: 694.80 g/mol
• Exact Mass: 694.33
• IUPAC Name: (2S)-2-[(3S)-3-acetamido-3-(cyclopropylmethyl)-2-oxopyrrolidin-1-yl]-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-4-(4-fluorophenyl)butanamide
• SMILES: COc1cccc(CNC[C@@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)C(CCc2ccc(F)cc2)N2CC[C@](CC3CC3)(NC(C)=O)C2=O)c1
• InChI: InChI=1S/C38H45F3N4O5/c1-24(46)44-38(21-26-6-7-26)14-15-45(37(38)49)34(13-10-25-8-11-29(39)12-9-25)36(48)43-33(19-28-16-30(40)20-31(41)17-28)35(47)23-42-22-27-4-3-5-32(18-27)50-2/h3-5,8-9,11-12,16-18,20,26,33-35,42,47H,6-7,10,13-15,19,21-23H2,1-2H3,(H,43,48)(H,44,46)/t33-,34?,35+,38+/m0/s1
• InChIKey: NNSPZUUSNZXOBN-DPTIMHSUSA-N
• XLogP: 4.20
• TPSA: 120.00 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 17
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	694.80
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3S)-3-acetamido-3-(cyclopropylmethyl)-2-oxopyrrolidin-1-yl]-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-4-(4-fluorophenyl)butanamide?

The IUPAC name of (2S)-2-[(3S)-3-acetamido-3-(cyclopropylmethyl)-2-oxopyrrolidin-1-yl]-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-4-(4-fluorophenyl)butanamide (CID 68821530) is (2S)-2-[(3S)-3-acetamido-3-(cyclopropylmethyl)-2-oxopyrrolidin-1-yl]-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-4-(4-fluorophenyl)butanamide.

What is the SMILES notation for (2S)-2-[(3S)-3-acetamido-3-(cyclopropylmethyl)-2-oxopyrrolidin-1-yl]-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-4-(4-fluorophenyl)butanamide?

The canonical SMILES for (2S)-2-[(3S)-3-acetamido-3-(cyclopropylmethyl)-2-oxopyrrolidin-1-yl]-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-4-(4-fluorophenyl)butanamide is COc1cccc(CNC[C@@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)C(CCc2ccc(F)cc2)N2CC[C@](CC3CC3)(NC(C)=O)C2=O)c1.

What is the InChIKey of (2S)-2-[(3S)-3-acetamido-3-(cyclopropylmethyl)-2-oxopyrrolidin-1-yl]-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-4-(4-fluorophenyl)butanamide?

The InChIKey is NNSPZUUSNZXOBN-DPTIMHSUSA-N. The full InChI is InChI=1S/C38H45F3N4O5/c1-24(46)44-38(21-26-6-7-26)14-15-45(37(38)49)34(13-10-25-8-11-29(39)12-9-25)36(48)43-33(19-28-16-30(40)20-31(41)17-28)35(47)23-42-22-27-4-3-5-32(18-27)50-2/h3-5,8-9,11-12,16-18,20,26,33-35,42,47H,6-7,10,13-15,19,21-23H2,1-2H3,(H,43,48)(H,44,46)/t33-,34?,35+,38+/m0/s1.

What are the key properties of (2S)-2-[(3S)-3-acetamido-3-(cyclopropylmethyl)-2-oxopyrrolidin-1-yl]-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-4-(4-fluorophenyl)butanamide?

(2S)-2-[(3S)-3-acetamido-3-(cyclopropylmethyl)-2-oxopyrrolidin-1-yl]-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-4-(4-fluorophenyl)butanamide has a molecular weight of 694.80 g/mol, XLogP of 4.20, 17 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(3S)-3-acetamido-3-(cyclopropylmethyl)-2-oxopyrrolidin-1-yl]-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-4-(4-fluorophenyl)butanamide is sourced from PubChem (CID 68821530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).