2-[(2S,3R)-3-hydroxy-4-(2-phenoxyethylamino)-1-phenylbutan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide

C32H41N3O4 — CID 68610237

About 2-[(2S,3R)-3-hydroxy-4-(2-phenoxyethylamino)-1-phenylbutan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide

2-[(2S,3R)-3-hydroxy-4-(2-phenoxyethylamino)-1-phenylbutan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide (PubChem CID 68610237) has the molecular formula C32H41N3O4 and a molecular weight of 531.70 g/mol. Its IUPAC name is 2-[(2S,3R)-3-hydroxy-4-(2-phenoxyethylamino)-1-phenylbutan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide.

Molecular Properties

• Compound Name: 2-[(2S,3R)-3-hydroxy-4-(2-phenoxyethylamino)-1-phenylbutan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
• PubChem CID: 68610237
• Molecular Formula: C32H41N3O4
• Molecular Weight: 531.70 g/mol
• Exact Mass: 531.31
• IUPAC Name: 2-[(2S,3R)-3-hydroxy-4-(2-phenoxyethylamino)-1-phenylbutan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
• SMILES: CCCN(CCC)C(=O)c1cccc(C(N)=O)c1[C@H](Cc1ccccc1)[C@@H](O)CNCCOc1ccccc1
• InChI: InChI=1S/C32H41N3O4/c1-3-19-35(20-4-2)32(38)27-17-11-16-26(31(33)37)30(27)28(22-24-12-7-5-8-13-24)29(36)23-34-18-21-39-25-14-9-6-10-15-25/h5-17,28-29,34,36H,3-4,18-23H2,1-2H3,(H2,33,37)/t28-,29+/m1/s1
• InChIKey: XDWLVMSQKNOONC-WDYNHAJCSA-N
• XLogP: 4.40
• TPSA: 104.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 16
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.70
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,3R)-3-hydroxy-4-(2-phenoxyethylamino)-1-phenylbutan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?

The IUPAC name of 2-[(2S,3R)-3-hydroxy-4-(2-phenoxyethylamino)-1-phenylbutan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide (CID 68610237) is 2-[(2S,3R)-3-hydroxy-4-(2-phenoxyethylamino)-1-phenylbutan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide.

What is the SMILES notation for 2-[(2S,3R)-3-hydroxy-4-(2-phenoxyethylamino)-1-phenylbutan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?

The canonical SMILES for 2-[(2S,3R)-3-hydroxy-4-(2-phenoxyethylamino)-1-phenylbutan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide is CCCN(CCC)C(=O)c1cccc(C(N)=O)c1[C@H](Cc1ccccc1)[C@@H](O)CNCCOc1ccccc1.

What is the InChIKey of 2-[(2S,3R)-3-hydroxy-4-(2-phenoxyethylamino)-1-phenylbutan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?

The InChIKey is XDWLVMSQKNOONC-WDYNHAJCSA-N. The full InChI is InChI=1S/C32H41N3O4/c1-3-19-35(20-4-2)32(38)27-17-11-16-26(31(33)37)30(27)28(22-24-12-7-5-8-13-24)29(36)23-34-18-21-39-25-14-9-6-10-15-25/h5-17,28-29,34,36H,3-4,18-23H2,1-2H3,(H2,33,37)/t28-,29+/m1/s1.

What are the key properties of 2-[(2S,3R)-3-hydroxy-4-(2-phenoxyethylamino)-1-phenylbutan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?

2-[(2S,3R)-3-hydroxy-4-(2-phenoxyethylamino)-1-phenylbutan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide has a molecular weight of 531.70 g/mol, XLogP of 4.40, 16 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S,3R)-3-hydroxy-4-(2-phenoxyethylamino)-1-phenylbutan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide is sourced from PubChem (CID 68610237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).