5-acetamido-6-[1,2-dihydroxy-3-[(4-phenylbenzoyl)amino]propyl]-2-[3-[3-(hexylamino)-3-oxopropyl]sulfanylpropoxy]-4-hydroxy-N-oxooxane-2-carboxamide

C36H50N4O10S — CID 123342751

About 5-acetamido-6-[1,2-dihydroxy-3-[(4-phenylbenzoyl)amino]propyl]-2-[3-[3-(hexylamino)-3-oxopropyl]sulfanylpropoxy]-4-hydroxy-N-oxooxane-2-carboxamide

5-acetamido-6-[1,2-dihydroxy-3-[(4-phenylbenzoyl)amino]propyl]-2-[3-[3-(hexylamino)-3-oxopropyl]sulfanylpropoxy]-4-hydroxy-N-oxooxane-2-carboxamide (PubChem CID 123342751) has the molecular formula C36H50N4O10S and a molecular weight of 730.88 g/mol. Its IUPAC name is 5-acetamido-6-[1,2-dihydroxy-3-[(4-phenylbenzoyl)amino]propyl]-2-[3-[3-(hexylamino)-3-oxopropyl]sulfanylpropoxy]-4-hydroxy-N-oxooxane-2-carboxamide.

Molecular Properties

• Compound Name: 5-acetamido-6-[1,2-dihydroxy-3-[(4-phenylbenzoyl)amino]propyl]-2-[3-[3-(hexylamino)-3-oxopropyl]sulfanylpropoxy]-4-hydroxy-N-oxooxane-2-carboxamide
• PubChem CID: 123342751
• Molecular Formula: C36H50N4O10S
• Molecular Weight: 730.88 g/mol
• Exact Mass: 730.32
• IUPAC Name: 5-acetamido-6-[1,2-dihydroxy-3-[(4-phenylbenzoyl)amino]propyl]-2-[3-[3-(hexylamino)-3-oxopropyl]sulfanylpropoxy]-4-hydroxy-N-oxooxane-2-carboxamide
• SMILES: CCCCCCNC(=O)CCSCCCOC1(C(=O)N=O)CC(O)C(NC(C)=O)C(C(O)C(O)CNC(=O)c2ccc(-c3ccccc3)cc2)O1
• InChI: InChI=1S/C36H50N4O10S/c1-3-4-5-9-18-37-30(44)17-21-51-20-10-19-49-36(35(47)40-48)22-28(42)31(39-24(2)41)33(50-36)32(45)29(43)23-38-34(46)27-15-13-26(14-16-27)25-11-7-6-8-12-25/h6-8,11-16,28-29,31-33,42-43,45H,3-5,9-10,17-23H2,1-2H3,(H,37,44)(H,38,46)(H,39,41)
• InChIKey: YMBHLCCSZITLKV-UHFFFAOYSA-N
• XLogP: 2.68
• TPSA: 212.95 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 21
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	730.88
LogP ≤ 5	2.68
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-acetamido-6-[1,2-dihydroxy-3-[(4-phenylbenzoyl)amino]propyl]-2-[3-[3-(hexylamino)-3-oxopropyl]sulfanylpropoxy]-4-hydroxy-N-oxooxane-2-carboxamide?

The IUPAC name of 5-acetamido-6-[1,2-dihydroxy-3-[(4-phenylbenzoyl)amino]propyl]-2-[3-[3-(hexylamino)-3-oxopropyl]sulfanylpropoxy]-4-hydroxy-N-oxooxane-2-carboxamide (CID 123342751) is 5-acetamido-6-[1,2-dihydroxy-3-[(4-phenylbenzoyl)amino]propyl]-2-[3-[3-(hexylamino)-3-oxopropyl]sulfanylpropoxy]-4-hydroxy-N-oxooxane-2-carboxamide.

What is the SMILES notation for 5-acetamido-6-[1,2-dihydroxy-3-[(4-phenylbenzoyl)amino]propyl]-2-[3-[3-(hexylamino)-3-oxopropyl]sulfanylpropoxy]-4-hydroxy-N-oxooxane-2-carboxamide?

The canonical SMILES for 5-acetamido-6-[1,2-dihydroxy-3-[(4-phenylbenzoyl)amino]propyl]-2-[3-[3-(hexylamino)-3-oxopropyl]sulfanylpropoxy]-4-hydroxy-N-oxooxane-2-carboxamide is CCCCCCNC(=O)CCSCCCOC1(C(=O)N=O)CC(O)C(NC(C)=O)C(C(O)C(O)CNC(=O)c2ccc(-c3ccccc3)cc2)O1.

What is the InChIKey of 5-acetamido-6-[1,2-dihydroxy-3-[(4-phenylbenzoyl)amino]propyl]-2-[3-[3-(hexylamino)-3-oxopropyl]sulfanylpropoxy]-4-hydroxy-N-oxooxane-2-carboxamide?

The InChIKey is YMBHLCCSZITLKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H50N4O10S/c1-3-4-5-9-18-37-30(44)17-21-51-20-10-19-49-36(35(47)40-48)22-28(42)31(39-24(2)41)33(50-36)32(45)29(43)23-38-34(46)27-15-13-26(14-16-27)25-11-7-6-8-12-25/h6-8,11-16,28-29,31-33,42-43,45H,3-5,9-10,17-23H2,1-2H3,(H,37,44)(H,38,46)(H,39,41).

What are the key properties of 5-acetamido-6-[1,2-dihydroxy-3-[(4-phenylbenzoyl)amino]propyl]-2-[3-[3-(hexylamino)-3-oxopropyl]sulfanylpropoxy]-4-hydroxy-N-oxooxane-2-carboxamide?

5-acetamido-6-[1,2-dihydroxy-3-[(4-phenylbenzoyl)amino]propyl]-2-[3-[3-(hexylamino)-3-oxopropyl]sulfanylpropoxy]-4-hydroxy-N-oxooxane-2-carboxamide has a molecular weight of 730.88 g/mol, XLogP of 2.68, 21 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-acetamido-6-[1,2-dihydroxy-3-[(4-phenylbenzoyl)amino]propyl]-2-[3-[3-(hexylamino)-3-oxopropyl]sulfanylpropoxy]-4-hydroxy-N-oxooxane-2-carboxamide is sourced from PubChem (CID 123342751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).