(2S,3R)-N,3-dihydroxy-2-[1-[4-[4-[[2-[(3-methoxyphenyl)methylamino]acetyl]amino]phenyl]phenyl]ethenylamino]butanamide

C28H32N4O5 — CID 89141208

About (2S,3R)-N,3-dihydroxy-2-[1-[4-[4-[[2-[(3-methoxyphenyl)methylamino]acetyl]amino]phenyl]phenyl]ethenylamino]butanamide

(2S,3R)-N,3-dihydroxy-2-[1-[4-[4-[[2-[(3-methoxyphenyl)methylamino]acetyl]amino]phenyl]phenyl]ethenylamino]butanamide (PubChem CID 89141208) has the molecular formula C28H32N4O5 and a molecular weight of 504.59 g/mol. Its IUPAC name is (2S,3R)-N,3-dihydroxy-2-[1-[4-[4-[[2-[(3-methoxyphenyl)methylamino]acetyl]amino]phenyl]phenyl]ethenylamino]butanamide.

Molecular Properties

• Compound Name: (2S,3R)-N,3-dihydroxy-2-[1-[4-[4-[[2-[(3-methoxyphenyl)methylamino]acetyl]amino]phenyl]phenyl]ethenylamino]butanamide
• PubChem CID: 89141208
• Molecular Formula: C28H32N4O5
• Molecular Weight: 504.59 g/mol
• Exact Mass: 504.24
• IUPAC Name: (2S,3R)-N,3-dihydroxy-2-[1-[4-[4-[[2-[(3-methoxyphenyl)methylamino]acetyl]amino]phenyl]phenyl]ethenylamino]butanamide
• SMILES: C=C(N[C@H](C(=O)NO)[C@@H](C)O)c1ccc(-c2ccc(NC(=O)CNCc3cccc(OC)c3)cc2)cc1
• InChI: InChI=1S/C28H32N4O5/c1-18(30-27(19(2)33)28(35)32-36)21-7-9-22(10-8-21)23-11-13-24(14-12-23)31-26(34)17-29-16-20-5-4-6-25(15-20)37-3/h4-15,19,27,29-30,33,36H,1,16-17H2,2-3H3,(H,31,34)(H,32,35)/t19-,27+/m1/s1
• InChIKey: TYQPGZNDUSZAPV-WINIVTDRSA-N
• XLogP: 2.91
• TPSA: 131.95 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.59
LogP ≤ 5	2.91
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

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)-N,3-dihydroxy-2-[1-[4-[4-[[2-[(3-methoxyphenyl)methylamino]acetyl]amino]phenyl]phenyl]ethenylamino]butanamide?

The IUPAC name of (2S,3R)-N,3-dihydroxy-2-[1-[4-[4-[[2-[(3-methoxyphenyl)methylamino]acetyl]amino]phenyl]phenyl]ethenylamino]butanamide (CID 89141208) is (2S,3R)-N,3-dihydroxy-2-[1-[4-[4-[[2-[(3-methoxyphenyl)methylamino]acetyl]amino]phenyl]phenyl]ethenylamino]butanamide.

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

The canonical SMILES for (2S,3R)-N,3-dihydroxy-2-[1-[4-[4-[[2-[(3-methoxyphenyl)methylamino]acetyl]amino]phenyl]phenyl]ethenylamino]butanamide is C=C(N[C@H](C(=O)NO)[C@@H](C)O)c1ccc(-c2ccc(NC(=O)CNCc3cccc(OC)c3)cc2)cc1.

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

The InChIKey is TYQPGZNDUSZAPV-WINIVTDRSA-N. The full InChI is InChI=1S/C28H32N4O5/c1-18(30-27(19(2)33)28(35)32-36)21-7-9-22(10-8-21)23-11-13-24(14-12-23)31-26(34)17-29-16-20-5-4-6-25(15-20)37-3/h4-15,19,27,29-30,33,36H,1,16-17H2,2-3H3,(H,31,34)(H,32,35)/t19-,27+/m1/s1.

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

(2S,3R)-N,3-dihydroxy-2-[1-[4-[4-[[2-[(3-methoxyphenyl)methylamino]acetyl]amino]phenyl]phenyl]ethenylamino]butanamide has a molecular weight of 504.59 g/mol, XLogP of 2.91, 12 rotatable bonds, 6 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-[4-[[2-[(3-methoxyphenyl)methylamino]acetyl]amino]phenyl]phenyl]ethenylamino]butanamide is sourced from PubChem (CID 89141208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).