(2S)-1-[(2S)-2-[[4-amino-3-(trifluoromethyl)benzoyl]amino]propanoyl]-N-[(3S)-5-oxo-2-phenylmethoxyoxolan-3-yl]pyrrolidine-2-carboxamide

C27H29F3N4O6 — CID 59043883

About (2S)-1-[(2S)-2-[[4-amino-3-(trifluoromethyl)benzoyl]amino]propanoyl]-N-[(3S)-5-oxo-2-phenylmethoxyoxolan-3-yl]pyrrolidine-2-carboxamide

(2S)-1-[(2S)-2-[[4-amino-3-(trifluoromethyl)benzoyl]amino]propanoyl]-N-[(3S)-5-oxo-2-phenylmethoxyoxolan-3-yl]pyrrolidine-2-carboxamide (PubChem CID 59043883) has the molecular formula C27H29F3N4O6 and a molecular weight of 562.55 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-[[4-amino-3-(trifluoromethyl)benzoyl]amino]propanoyl]-N-[(3S)-5-oxo-2-phenylmethoxyoxolan-3-yl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-1-[(2S)-2-[[4-amino-3-(trifluoromethyl)benzoyl]amino]propanoyl]-N-[(3S)-5-oxo-2-phenylmethoxyoxolan-3-yl]pyrrolidine-2-carboxamide
• PubChem CID: 59043883
• Molecular Formula: C27H29F3N4O6
• Molecular Weight: 562.55 g/mol
• Exact Mass: 562.20
• IUPAC Name: (2S)-1-[(2S)-2-[[4-amino-3-(trifluoromethyl)benzoyl]amino]propanoyl]-N-[(3S)-5-oxo-2-phenylmethoxyoxolan-3-yl]pyrrolidine-2-carboxamide
• SMILES: C[C@H](NC(=O)c1ccc(N)c(C(F)(F)F)c1)C(=O)N1CCC[C@H]1C(=O)N[C@H]1CC(=O)OC1OCc1ccccc1
• InChI: InChI=1S/C27H29F3N4O6/c1-15(32-23(36)17-9-10-19(31)18(12-17)27(28,29)30)25(38)34-11-5-8-21(34)24(37)33-20-13-22(35)40-26(20)39-14-16-6-3-2-4-7-16/h2-4,6-7,9-10,12,15,20-21,26H,5,8,11,13-14,31H2,1H3,(H,32,36)(H,33,37)/t15-,20-,21-,26?/m0/s1
• InChIKey: UKBBLPTYAJOBJG-BDOQXTLOSA-N
• XLogP: 2.37
• TPSA: 140.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.55
LogP ≤ 5	2.37
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-[[4-amino-3-(trifluoromethyl)benzoyl]amino]propanoyl]-N-[(3S)-5-oxo-2-phenylmethoxyoxolan-3-yl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-1-[(2S)-2-[[4-amino-3-(trifluoromethyl)benzoyl]amino]propanoyl]-N-[(3S)-5-oxo-2-phenylmethoxyoxolan-3-yl]pyrrolidine-2-carboxamide (CID 59043883) is (2S)-1-[(2S)-2-[[4-amino-3-(trifluoromethyl)benzoyl]amino]propanoyl]-N-[(3S)-5-oxo-2-phenylmethoxyoxolan-3-yl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-1-[(2S)-2-[[4-amino-3-(trifluoromethyl)benzoyl]amino]propanoyl]-N-[(3S)-5-oxo-2-phenylmethoxyoxolan-3-yl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-1-[(2S)-2-[[4-amino-3-(trifluoromethyl)benzoyl]amino]propanoyl]-N-[(3S)-5-oxo-2-phenylmethoxyoxolan-3-yl]pyrrolidine-2-carboxamide is C[C@H](NC(=O)c1ccc(N)c(C(F)(F)F)c1)C(=O)N1CCC[C@H]1C(=O)N[C@H]1CC(=O)OC1OCc1ccccc1.

What is the InChIKey of (2S)-1-[(2S)-2-[[4-amino-3-(trifluoromethyl)benzoyl]amino]propanoyl]-N-[(3S)-5-oxo-2-phenylmethoxyoxolan-3-yl]pyrrolidine-2-carboxamide?

The InChIKey is UKBBLPTYAJOBJG-BDOQXTLOSA-N. The full InChI is InChI=1S/C27H29F3N4O6/c1-15(32-23(36)17-9-10-19(31)18(12-17)27(28,29)30)25(38)34-11-5-8-21(34)24(37)33-20-13-22(35)40-26(20)39-14-16-6-3-2-4-7-16/h2-4,6-7,9-10,12,15,20-21,26H,5,8,11,13-14,31H2,1H3,(H,32,36)(H,33,37)/t15-,20-,21-,26?/m0/s1.

What are the key properties of (2S)-1-[(2S)-2-[[4-amino-3-(trifluoromethyl)benzoyl]amino]propanoyl]-N-[(3S)-5-oxo-2-phenylmethoxyoxolan-3-yl]pyrrolidine-2-carboxamide?

(2S)-1-[(2S)-2-[[4-amino-3-(trifluoromethyl)benzoyl]amino]propanoyl]-N-[(3S)-5-oxo-2-phenylmethoxyoxolan-3-yl]pyrrolidine-2-carboxamide has a molecular weight of 562.55 g/mol, XLogP of 2.37, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[(2S)-2-[[4-amino-3-(trifluoromethyl)benzoyl]amino]propanoyl]-N-[(3S)-5-oxo-2-phenylmethoxyoxolan-3-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 59043883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).