(2S,3R)-N,3-dihydroxy-2-[1-[4-[2-[4-[[2-[(3R)-3-[(2,2,2-trifluoroacetyl)amino]pyrrolidin-1-yl]acetyl]amino]phenyl]ethynyl]phenyl]ethylideneamino]butanamide

C28H30F3N5O5 — CID 90814632

About (2S,3R)-N,3-dihydroxy-2-[1-[4-[2-[4-[[2-[(3R)-3-[(2,2,2-trifluoroacetyl)amino]pyrrolidin-1-yl]acetyl]amino]phenyl]ethynyl]phenyl]ethylideneamino]butanamide

(2S,3R)-N,3-dihydroxy-2-[1-[4-[2-[4-[[2-[(3R)-3-[(2,2,2-trifluoroacetyl)amino]pyrrolidin-1-yl]acetyl]amino]phenyl]ethynyl]phenyl]ethylideneamino]butanamide (PubChem CID 90814632) has the molecular formula C28H30F3N5O5 and a molecular weight of 573.57 g/mol. Its IUPAC name is (2S,3R)-N,3-dihydroxy-2-[1-[4-[2-[4-[[2-[(3R)-3-[(2,2,2-trifluoroacetyl)amino]pyrrolidin-1-yl]acetyl]amino]phenyl]ethynyl]phenyl]ethylideneamino]butanamide.

Molecular Properties

• Compound Name: (2S,3R)-N,3-dihydroxy-2-[1-[4-[2-[4-[[2-[(3R)-3-[(2,2,2-trifluoroacetyl)amino]pyrrolidin-1-yl]acetyl]amino]phenyl]ethynyl]phenyl]ethylideneamino]butanamide
• PubChem CID: 90814632
• Molecular Formula: C28H30F3N5O5
• Molecular Weight: 573.57 g/mol
• Exact Mass: 573.22
• IUPAC Name: (2S,3R)-N,3-dihydroxy-2-[1-[4-[2-[4-[[2-[(3R)-3-[(2,2,2-trifluoroacetyl)amino]pyrrolidin-1-yl]acetyl]amino]phenyl]ethynyl]phenyl]ethylideneamino]butanamide
• SMILES: C/C(=N\[C@H](C(=O)NO)[C@@H](C)O)c1ccc(C#Cc2ccc(NC(=O)CN3CC[C@@H](NC(=O)C(F)(F)F)C3)cc2)cc1
• InChI: InChI=1S/C28H30F3N5O5/c1-17(32-25(18(2)37)26(39)35-41)21-9-5-19(6-10-21)3-4-20-7-11-22(12-8-20)33-24(38)16-36-14-13-23(15-36)34-27(40)28(29,30)31/h5-12,18,23,25,37,41H,13-16H2,1-2H3,(H,33,38)(H,34,40)(H,35,39)/b32-17+/t18-,23-,25+/m1/s1
• InChIKey: RINWHQRFDQBVHB-FJPZEVGFSA-N
• XLogP: 1.84
• TPSA: 143.36 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	573.57
LogP ≤ 5	1.84
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-N,3-dihydroxy-2-[1-[4-[2-[4-[[2-[(3R)-3-[(2,2,2-trifluoroacetyl)amino]pyrrolidin-1-yl]acetyl]amino]phenyl]ethynyl]phenyl]ethylideneamino]butanamide?

The IUPAC name of (2S,3R)-N,3-dihydroxy-2-[1-[4-[2-[4-[[2-[(3R)-3-[(2,2,2-trifluoroacetyl)amino]pyrrolidin-1-yl]acetyl]amino]phenyl]ethynyl]phenyl]ethylideneamino]butanamide (CID 90814632) is (2S,3R)-N,3-dihydroxy-2-[1-[4-[2-[4-[[2-[(3R)-3-[(2,2,2-trifluoroacetyl)amino]pyrrolidin-1-yl]acetyl]amino]phenyl]ethynyl]phenyl]ethylideneamino]butanamide.

What is the SMILES notation for (2S,3R)-N,3-dihydroxy-2-[1-[4-[2-[4-[[2-[(3R)-3-[(2,2,2-trifluoroacetyl)amino]pyrrolidin-1-yl]acetyl]amino]phenyl]ethynyl]phenyl]ethylideneamino]butanamide?

The canonical SMILES for (2S,3R)-N,3-dihydroxy-2-[1-[4-[2-[4-[[2-[(3R)-3-[(2,2,2-trifluoroacetyl)amino]pyrrolidin-1-yl]acetyl]amino]phenyl]ethynyl]phenyl]ethylideneamino]butanamide is C/C(=N\[C@H](C(=O)NO)[C@@H](C)O)c1ccc(C#Cc2ccc(NC(=O)CN3CC[C@@H](NC(=O)C(F)(F)F)C3)cc2)cc1.

What is the InChIKey of (2S,3R)-N,3-dihydroxy-2-[1-[4-[2-[4-[[2-[(3R)-3-[(2,2,2-trifluoroacetyl)amino]pyrrolidin-1-yl]acetyl]amino]phenyl]ethynyl]phenyl]ethylideneamino]butanamide?

The InChIKey is RINWHQRFDQBVHB-FJPZEVGFSA-N. The full InChI is InChI=1S/C28H30F3N5O5/c1-17(32-25(18(2)37)26(39)35-41)21-9-5-19(6-10-21)3-4-20-7-11-22(12-8-20)33-24(38)16-36-14-13-23(15-36)34-27(40)28(29,30)31/h5-12,18,23,25,37,41H,13-16H2,1-2H3,(H,33,38)(H,34,40)(H,35,39)/b32-17+/t18-,23-,25+/m1/s1.

What are the key properties of (2S,3R)-N,3-dihydroxy-2-[1-[4-[2-[4-[[2-[(3R)-3-[(2,2,2-trifluoroacetyl)amino]pyrrolidin-1-yl]acetyl]amino]phenyl]ethynyl]phenyl]ethylideneamino]butanamide?

(2S,3R)-N,3-dihydroxy-2-[1-[4-[2-[4-[[2-[(3R)-3-[(2,2,2-trifluoroacetyl)amino]pyrrolidin-1-yl]acetyl]amino]phenyl]ethynyl]phenyl]ethylideneamino]butanamide has a molecular weight of 573.57 g/mol, XLogP of 1.84, 8 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R)-N,3-dihydroxy-2-[1-[4-[2-[4-[[2-[(3R)-3-[(2,2,2-trifluoroacetyl)amino]pyrrolidin-1-yl]acetyl]amino]phenyl]ethynyl]phenyl]ethylideneamino]butanamide is sourced from PubChem (CID 90814632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).