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

C31H33ClF4N4O6 — CID 166170714

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

N-(2-chlorophenyl)-N'-[(2S)-3-cyclohexyl-1-oxo-1-[[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(2,3,5,6-tetrafluorophenoxy)butan-2-yl]amino]propan-2-yl]oxamide (PubChem CID 166170714) has the molecular formula C31H33ClF4N4O6 and a molecular weight of 669.07 g/mol. Its IUPAC name is N-(2-chlorophenyl)-N'-[(2S)-3-cyclohexyl-1-oxo-1-[[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(2,3,5,6-tetrafluorophenoxy)butan-2-yl]amino]propan-2-yl]oxamide.

Molecular Properties

• Compound Name: N-(2-chlorophenyl)-N'-[(2S)-3-cyclohexyl-1-oxo-1-[[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(2,3,5,6-tetrafluorophenoxy)butan-2-yl]amino]propan-2-yl]oxamide
• PubChem CID: 166170714
• Molecular Formula: C31H33ClF4N4O6
• Molecular Weight: 669.07 g/mol
• Exact Mass: 668.20
• IUPAC Name: N-(2-chlorophenyl)-N'-[(2S)-3-cyclohexyl-1-oxo-1-[[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(2,3,5,6-tetrafluorophenoxy)butan-2-yl]amino]propan-2-yl]oxamide
• SMILES: O=C(Nc1ccccc1Cl)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)COc1c(F)c(F)cc(F)c1F
• InChI: InChI=1S/C31H33ClF4N4O6/c32-18-8-4-5-9-21(18)38-30(44)31(45)40-23(12-16-6-2-1-3-7-16)29(43)39-22(13-17-10-11-37-28(17)42)24(41)15-46-27-25(35)19(33)14-20(34)26(27)36/h4-5,8-9,14,16-17,22-23H,1-3,6-7,10-13,15H2,(H,37,42)(H,38,44)(H,39,43)(H,40,45)/t17-,22-,23-/m0/s1
• InChIKey: LNTIYOVLMZWSQO-RTFZILSDSA-N
• XLogP: 3.95
• TPSA: 142.70 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	669.07
LogP ≤ 5	3.95
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)-3-cyclohexyl-1-oxo-1-[[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(2,3,5,6-tetrafluorophenoxy)butan-2-yl]amino]propan-2-yl]oxamide?

The IUPAC name of N-(2-chlorophenyl)-N'-[(2S)-3-cyclohexyl-1-oxo-1-[[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(2,3,5,6-tetrafluorophenoxy)butan-2-yl]amino]propan-2-yl]oxamide (CID 166170714) is N-(2-chlorophenyl)-N'-[(2S)-3-cyclohexyl-1-oxo-1-[[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(2,3,5,6-tetrafluorophenoxy)butan-2-yl]amino]propan-2-yl]oxamide.

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

The canonical SMILES for N-(2-chlorophenyl)-N'-[(2S)-3-cyclohexyl-1-oxo-1-[[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(2,3,5,6-tetrafluorophenoxy)butan-2-yl]amino]propan-2-yl]oxamide is O=C(Nc1ccccc1Cl)C(=O)N[C@@H](CC1CCCCC1)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)-3-cyclohexyl-1-oxo-1-[[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(2,3,5,6-tetrafluorophenoxy)butan-2-yl]amino]propan-2-yl]oxamide?

The InChIKey is LNTIYOVLMZWSQO-RTFZILSDSA-N. The full InChI is InChI=1S/C31H33ClF4N4O6/c32-18-8-4-5-9-21(18)38-30(44)31(45)40-23(12-16-6-2-1-3-7-16)29(43)39-22(13-17-10-11-37-28(17)42)24(41)15-46-27-25(35)19(33)14-20(34)26(27)36/h4-5,8-9,14,16-17,22-23H,1-3,6-7,10-13,15H2,(H,37,42)(H,38,44)(H,39,43)(H,40,45)/t17-,22-,23-/m0/s1.

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

N-(2-chlorophenyl)-N'-[(2S)-3-cyclohexyl-1-oxo-1-[[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(2,3,5,6-tetrafluorophenoxy)butan-2-yl]amino]propan-2-yl]oxamide has a molecular weight of 669.07 g/mol, XLogP of 3.95, 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)-3-cyclohexyl-1-oxo-1-[[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(2,3,5,6-tetrafluorophenoxy)butan-2-yl]amino]propan-2-yl]oxamide is sourced from PubChem (CID 166170714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).