(2S,3R)-2-[1-[4-[4-[[2-[(2-chlorophenyl)methylamino]acetyl]amino]phenyl]phenyl]ethenylamino]-N,3-dihydroxybutanamide

C27H29ClN4O4 — CID 89141199

About (2S,3R)-2-[1-[4-[4-[[2-[(2-chlorophenyl)methylamino]acetyl]amino]phenyl]phenyl]ethenylamino]-N,3-dihydroxybutanamide

(2S,3R)-2-[1-[4-[4-[[2-[(2-chlorophenyl)methylamino]acetyl]amino]phenyl]phenyl]ethenylamino]-N,3-dihydroxybutanamide (PubChem CID 89141199) has the molecular formula C27H29ClN4O4 and a molecular weight of 509.01 g/mol. Its IUPAC name is (2S,3R)-2-[1-[4-[4-[[2-[(2-chlorophenyl)methylamino]acetyl]amino]phenyl]phenyl]ethenylamino]-N,3-dihydroxybutanamide.

Molecular Properties

• Compound Name: (2S,3R)-2-[1-[4-[4-[[2-[(2-chlorophenyl)methylamino]acetyl]amino]phenyl]phenyl]ethenylamino]-N,3-dihydroxybutanamide
• PubChem CID: 89141199
• Molecular Formula: C27H29ClN4O4
• Molecular Weight: 509.01 g/mol
• Exact Mass: 508.19
• IUPAC Name: (2S,3R)-2-[1-[4-[4-[[2-[(2-chlorophenyl)methylamino]acetyl]amino]phenyl]phenyl]ethenylamino]-N,3-dihydroxybutanamide
• SMILES: C=C(N[C@H](C(=O)NO)[C@@H](C)O)c1ccc(-c2ccc(NC(=O)CNCc3ccccc3Cl)cc2)cc1
• InChI: InChI=1S/C27H29ClN4O4/c1-17(30-26(18(2)33)27(35)32-36)19-7-9-20(10-8-19)21-11-13-23(14-12-21)31-25(34)16-29-15-22-5-3-4-6-24(22)28/h3-14,18,26,29-30,33,36H,1,15-16H2,2H3,(H,31,34)(H,32,35)/t18-,26+/m1/s1
• InChIKey: FBPBXIVJXJKDSS-DWXRJYCRSA-N
• XLogP: 3.55
• TPSA: 122.72 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.01
LogP ≤ 5	3.55
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-[1-[4-[4-[[2-[(2-chlorophenyl)methylamino]acetyl]amino]phenyl]phenyl]ethenylamino]-N,3-dihydroxybutanamide?

The IUPAC name of (2S,3R)-2-[1-[4-[4-[[2-[(2-chlorophenyl)methylamino]acetyl]amino]phenyl]phenyl]ethenylamino]-N,3-dihydroxybutanamide (CID 89141199) is (2S,3R)-2-[1-[4-[4-[[2-[(2-chlorophenyl)methylamino]acetyl]amino]phenyl]phenyl]ethenylamino]-N,3-dihydroxybutanamide.

What is the SMILES notation for (2S,3R)-2-[1-[4-[4-[[2-[(2-chlorophenyl)methylamino]acetyl]amino]phenyl]phenyl]ethenylamino]-N,3-dihydroxybutanamide?

The canonical SMILES for (2S,3R)-2-[1-[4-[4-[[2-[(2-chlorophenyl)methylamino]acetyl]amino]phenyl]phenyl]ethenylamino]-N,3-dihydroxybutanamide is C=C(N[C@H](C(=O)NO)[C@@H](C)O)c1ccc(-c2ccc(NC(=O)CNCc3ccccc3Cl)cc2)cc1.

What is the InChIKey of (2S,3R)-2-[1-[4-[4-[[2-[(2-chlorophenyl)methylamino]acetyl]amino]phenyl]phenyl]ethenylamino]-N,3-dihydroxybutanamide?

The InChIKey is FBPBXIVJXJKDSS-DWXRJYCRSA-N. The full InChI is InChI=1S/C27H29ClN4O4/c1-17(30-26(18(2)33)27(35)32-36)19-7-9-20(10-8-19)21-11-13-23(14-12-21)31-25(34)16-29-15-22-5-3-4-6-24(22)28/h3-14,18,26,29-30,33,36H,1,15-16H2,2H3,(H,31,34)(H,32,35)/t18-,26+/m1/s1.

What are the key properties of (2S,3R)-2-[1-[4-[4-[[2-[(2-chlorophenyl)methylamino]acetyl]amino]phenyl]phenyl]ethenylamino]-N,3-dihydroxybutanamide?

(2S,3R)-2-[1-[4-[4-[[2-[(2-chlorophenyl)methylamino]acetyl]amino]phenyl]phenyl]ethenylamino]-N,3-dihydroxybutanamide has a molecular weight of 509.01 g/mol, XLogP of 3.55, 11 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R)-2-[1-[4-[4-[[2-[(2-chlorophenyl)methylamino]acetyl]amino]phenyl]phenyl]ethenylamino]-N,3-dihydroxybutanamide is sourced from PubChem (CID 89141199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).