(2S)-4-methyl-N-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]-2-[(2-oxo-1H-quinolin-3-yl)amino]pentanamide

C24H29F3N4O5 — CID 166170696

About (2S)-4-methyl-N-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]-2-[(2-oxo-1H-quinolin-3-yl)amino]pentanamide

(2S)-4-methyl-N-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]-2-[(2-oxo-1H-quinolin-3-yl)amino]pentanamide (PubChem CID 166170696) has the molecular formula C24H29F3N4O5 and a molecular weight of 510.51 g/mol. Its IUPAC name is (2S)-4-methyl-N-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]-2-[(2-oxo-1H-quinolin-3-yl)amino]pentanamide.

Molecular Properties

• Compound Name: (2S)-4-methyl-N-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]-2-[(2-oxo-1H-quinolin-3-yl)amino]pentanamide
• PubChem CID: 166170696
• Molecular Formula: C24H29F3N4O5
• Molecular Weight: 510.51 g/mol
• Exact Mass: 510.21
• IUPAC Name: (2S)-4-methyl-N-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]-2-[(2-oxo-1H-quinolin-3-yl)amino]pentanamide
• SMILES: CC(C)C[C@H](Nc1cc2ccccc2[nH]c1=O)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)COC(F)(F)F
• InChI: InChI=1S/C24H29F3N4O5/c1-13(2)9-18(29-19-10-14-5-3-4-6-16(14)30-23(19)35)22(34)31-17(11-15-7-8-28-21(15)33)20(32)12-36-24(25,26)27/h3-6,10,13,15,17-18,29H,7-9,11-12H2,1-2H3,(H,28,33)(H,30,35)(H,31,34)/t15-,17-,18-/m0/s1
• InChIKey: DFKOKNHEADWQHH-SZMVWBNQSA-N
• XLogP: 2.47
• TPSA: 129.39 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.51
LogP ≤ 5	2.47
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S)-4-methyl-N-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]-2-[(2-oxo-1H-quinolin-3-yl)amino]pentanamide?

The IUPAC name of (2S)-4-methyl-N-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]-2-[(2-oxo-1H-quinolin-3-yl)amino]pentanamide (CID 166170696) is (2S)-4-methyl-N-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]-2-[(2-oxo-1H-quinolin-3-yl)amino]pentanamide.

What is the SMILES notation for (2S)-4-methyl-N-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]-2-[(2-oxo-1H-quinolin-3-yl)amino]pentanamide?

The canonical SMILES for (2S)-4-methyl-N-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]-2-[(2-oxo-1H-quinolin-3-yl)amino]pentanamide is CC(C)C[C@H](Nc1cc2ccccc2[nH]c1=O)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)COC(F)(F)F.

What is the InChIKey of (2S)-4-methyl-N-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]-2-[(2-oxo-1H-quinolin-3-yl)amino]pentanamide?

The InChIKey is DFKOKNHEADWQHH-SZMVWBNQSA-N. The full InChI is InChI=1S/C24H29F3N4O5/c1-13(2)9-18(29-19-10-14-5-3-4-6-16(14)30-23(19)35)22(34)31-17(11-15-7-8-28-21(15)33)20(32)12-36-24(25,26)27/h3-6,10,13,15,17-18,29H,7-9,11-12H2,1-2H3,(H,28,33)(H,30,35)(H,31,34)/t15-,17-,18-/m0/s1.

What are the key properties of (2S)-4-methyl-N-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]-2-[(2-oxo-1H-quinolin-3-yl)amino]pentanamide?

(2S)-4-methyl-N-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]-2-[(2-oxo-1H-quinolin-3-yl)amino]pentanamide has a molecular weight of 510.51 g/mol, XLogP of 2.47, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-4-methyl-N-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]-2-[(2-oxo-1H-quinolin-3-yl)amino]pentanamide is sourced from PubChem (CID 166170696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).