(Z)-2-amino-3-[amino-[(2R)-3-[4-[2-[3-chloro-4-[(2R)-3-chloro-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]-2-hydroxypropyl]amino]but-2-en-1-ol

C25H35Cl2N3O5 — CID 167040376

About (Z)-2-amino-3-[amino-[(2R)-3-[4-[2-[3-chloro-4-[(2R)-3-chloro-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]-2-hydroxypropyl]amino]but-2-en-1-ol

(Z)-2-amino-3-[amino-[(2R)-3-[4-[2-[3-chloro-4-[(2R)-3-chloro-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]-2-hydroxypropyl]amino]but-2-en-1-ol (PubChem CID 167040376) has the molecular formula C25H35Cl2N3O5 and a molecular weight of 528.48 g/mol. Its IUPAC name is (Z)-2-amino-3-[amino-[(2R)-3-[4-[2-[3-chloro-4-[(2R)-3-chloro-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]-2-hydroxypropyl]amino]but-2-en-1-ol.

Molecular Properties

• Compound Name: (Z)-2-amino-3-[amino-[(2R)-3-[4-[2-[3-chloro-4-[(2R)-3-chloro-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]-2-hydroxypropyl]amino]but-2-en-1-ol
• PubChem CID: 167040376
• Molecular Formula: C25H35Cl2N3O5
• Molecular Weight: 528.48 g/mol
• Exact Mass: 527.20
• IUPAC Name: (Z)-2-amino-3-[amino-[(2R)-3-[4-[2-[3-chloro-4-[(2R)-3-chloro-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]-2-hydroxypropyl]amino]but-2-en-1-ol
• SMILES: C/C(=C(/N)CO)N(N)C[C@@H](O)COc1ccc(C(C)(C)c2ccc(OC[C@@H](O)CCl)c(Cl)c2)cc1
• InChI: InChI=1S/C25H35Cl2N3O5/c1-16(23(28)13-31)30(29)12-20(33)15-34-21-7-4-17(5-8-21)25(2,3)18-6-9-24(22(27)10-18)35-14-19(32)11-26/h4-10,19-20,31-33H,11-15,28-29H2,1-3H3/b23-16-/t19-,20+/m0/s1
• InChIKey: MMFUJJQNKWZQEX-GBFGHGFOSA-N
• XLogP: 2.74
• TPSA: 134.43 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.48
LogP ≤ 5	2.74
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (Z)-2-amino-3-[amino-[(2R)-3-[4-[2-[3-chloro-4-[(2R)-3-chloro-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]-2-hydroxypropyl]amino]but-2-en-1-ol?

The IUPAC name of (Z)-2-amino-3-[amino-[(2R)-3-[4-[2-[3-chloro-4-[(2R)-3-chloro-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]-2-hydroxypropyl]amino]but-2-en-1-ol (CID 167040376) is (Z)-2-amino-3-[amino-[(2R)-3-[4-[2-[3-chloro-4-[(2R)-3-chloro-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]-2-hydroxypropyl]amino]but-2-en-1-ol.

What is the SMILES notation for (Z)-2-amino-3-[amino-[(2R)-3-[4-[2-[3-chloro-4-[(2R)-3-chloro-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]-2-hydroxypropyl]amino]but-2-en-1-ol?

The canonical SMILES for (Z)-2-amino-3-[amino-[(2R)-3-[4-[2-[3-chloro-4-[(2R)-3-chloro-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]-2-hydroxypropyl]amino]but-2-en-1-ol is C/C(=C(/N)CO)N(N)C[C@@H](O)COc1ccc(C(C)(C)c2ccc(OC[C@@H](O)CCl)c(Cl)c2)cc1.

What is the InChIKey of (Z)-2-amino-3-[amino-[(2R)-3-[4-[2-[3-chloro-4-[(2R)-3-chloro-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]-2-hydroxypropyl]amino]but-2-en-1-ol?

The InChIKey is MMFUJJQNKWZQEX-GBFGHGFOSA-N. The full InChI is InChI=1S/C25H35Cl2N3O5/c1-16(23(28)13-31)30(29)12-20(33)15-34-21-7-4-17(5-8-21)25(2,3)18-6-9-24(22(27)10-18)35-14-19(32)11-26/h4-10,19-20,31-33H,11-15,28-29H2,1-3H3/b23-16-/t19-,20+/m0/s1.

What are the key properties of (Z)-2-amino-3-[amino-[(2R)-3-[4-[2-[3-chloro-4-[(2R)-3-chloro-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]-2-hydroxypropyl]amino]but-2-en-1-ol?

(Z)-2-amino-3-[amino-[(2R)-3-[4-[2-[3-chloro-4-[(2R)-3-chloro-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]-2-hydroxypropyl]amino]but-2-en-1-ol has a molecular weight of 528.48 g/mol, XLogP of 2.74, 13 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-2-amino-3-[amino-[(2R)-3-[4-[2-[3-chloro-4-[(2R)-3-chloro-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]-2-hydroxypropyl]amino]but-2-en-1-ol is sourced from PubChem (CID 167040376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).