N-(2-chlorophenyl)-N'-[(2S)-4-methyl-1-oxo-1-[[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(2,3,5,6-tetrafluorophenoxy)butan-2-yl]amino]pentan-2-yl]oxamide

C28H29ClF4N4O6 — CID 166170299

About N-(2-chlorophenyl)-N'-[(2S)-4-methyl-1-oxo-1-[[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(2,3,5,6-tetrafluorophenoxy)butan-2-yl]amino]pentan-2-yl]oxamide

N-(2-chlorophenyl)-N'-[(2S)-4-methyl-1-oxo-1-[[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(2,3,5,6-tetrafluorophenoxy)butan-2-yl]amino]pentan-2-yl]oxamide (PubChem CID 166170299) has the molecular formula C28H29ClF4N4O6 and a molecular weight of 629.01 g/mol. Its IUPAC name is N-(2-chlorophenyl)-N'-[(2S)-4-methyl-1-oxo-1-[[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(2,3,5,6-tetrafluorophenoxy)butan-2-yl]amino]pentan-2-yl]oxamide.

Molecular Properties

• Compound Name: N-(2-chlorophenyl)-N'-[(2S)-4-methyl-1-oxo-1-[[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(2,3,5,6-tetrafluorophenoxy)butan-2-yl]amino]pentan-2-yl]oxamide
• PubChem CID: 166170299
• Molecular Formula: C28H29ClF4N4O6
• Molecular Weight: 629.01 g/mol
• Exact Mass: 628.17
• IUPAC Name: N-(2-chlorophenyl)-N'-[(2S)-4-methyl-1-oxo-1-[[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(2,3,5,6-tetrafluorophenoxy)butan-2-yl]amino]pentan-2-yl]oxamide
• SMILES: CC(C)C[C@H](NC(=O)C(=O)Nc1ccccc1Cl)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)COc1c(F)c(F)cc(F)c1F
• InChI: InChI=1S/C28H29ClF4N4O6/c1-13(2)9-20(37-28(42)27(41)35-18-6-4-3-5-15(18)29)26(40)36-19(10-14-7-8-34-25(14)39)21(38)12-43-24-22(32)16(30)11-17(31)23(24)33/h3-6,11,13-14,19-20H,7-10,12H2,1-2H3,(H,34,39)(H,35,41)(H,36,40)(H,37,42)/t14-,19-,20-/m0/s1
• InChIKey: DAEYBVVHQFXORA-GKCIPKSASA-N
• XLogP: 3.02
• TPSA: 142.70 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	629.01
LogP ≤ 5	3.02
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(2-chlorophenyl)-N'-[(2S)-4-methyl-1-oxo-1-[[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(2,3,5,6-tetrafluorophenoxy)butan-2-yl]amino]pentan-2-yl]oxamide?

The IUPAC name of N-(2-chlorophenyl)-N'-[(2S)-4-methyl-1-oxo-1-[[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(2,3,5,6-tetrafluorophenoxy)butan-2-yl]amino]pentan-2-yl]oxamide (CID 166170299) is N-(2-chlorophenyl)-N'-[(2S)-4-methyl-1-oxo-1-[[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(2,3,5,6-tetrafluorophenoxy)butan-2-yl]amino]pentan-2-yl]oxamide.

What is the SMILES notation for N-(2-chlorophenyl)-N'-[(2S)-4-methyl-1-oxo-1-[[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(2,3,5,6-tetrafluorophenoxy)butan-2-yl]amino]pentan-2-yl]oxamide?

The canonical SMILES for N-(2-chlorophenyl)-N'-[(2S)-4-methyl-1-oxo-1-[[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(2,3,5,6-tetrafluorophenoxy)butan-2-yl]amino]pentan-2-yl]oxamide is CC(C)C[C@H](NC(=O)C(=O)Nc1ccccc1Cl)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)COc1c(F)c(F)cc(F)c1F.

What is the InChIKey of N-(2-chlorophenyl)-N'-[(2S)-4-methyl-1-oxo-1-[[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(2,3,5,6-tetrafluorophenoxy)butan-2-yl]amino]pentan-2-yl]oxamide?

The InChIKey is DAEYBVVHQFXORA-GKCIPKSASA-N. The full InChI is InChI=1S/C28H29ClF4N4O6/c1-13(2)9-20(37-28(42)27(41)35-18-6-4-3-5-15(18)29)26(40)36-19(10-14-7-8-34-25(14)39)21(38)12-43-24-22(32)16(30)11-17(31)23(24)33/h3-6,11,13-14,19-20H,7-10,12H2,1-2H3,(H,34,39)(H,35,41)(H,36,40)(H,37,42)/t14-,19-,20-/m0/s1.

What are the key properties of N-(2-chlorophenyl)-N'-[(2S)-4-methyl-1-oxo-1-[[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(2,3,5,6-tetrafluorophenoxy)butan-2-yl]amino]pentan-2-yl]oxamide?

N-(2-chlorophenyl)-N'-[(2S)-4-methyl-1-oxo-1-[[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(2,3,5,6-tetrafluorophenoxy)butan-2-yl]amino]pentan-2-yl]oxamide has a molecular weight of 629.01 g/mol, XLogP of 3.02, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-chlorophenyl)-N'-[(2S)-4-methyl-1-oxo-1-[[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(2,3,5,6-tetrafluorophenoxy)butan-2-yl]amino]pentan-2-yl]oxamide is sourced from PubChem (CID 166170299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).