(2S)-N'-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-[3-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-oxopropyl]-N-[2-[2-[3-oxo-3-[2-[2-(3-oxobutoxy)ethoxy]ethylamino]propoxy]ethoxy]ethyl]butanediamide

C38H65N5O20 — CID 160778292

About (2S)-N'-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-[3-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-oxopropyl]-N-[2-[2-[3-oxo-3-[2-[2-(3-oxobutoxy)ethoxy]ethylamino]propoxy]ethoxy]ethyl]butanediamide

(2S)-N'-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-[3-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-oxopropyl]-N-[2-[2-[3-oxo-3-[2-[2-(3-oxobutoxy)ethoxy]ethylamino]propoxy]ethoxy]ethyl]butanediamide (PubChem CID 160778292) has the molecular formula C38H65N5O20 and a molecular weight of 911.95 g/mol. Its IUPAC name is (2S)-N'-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-[3-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-oxopropyl]-N-[2-[2-[3-oxo-3-[2-[2-(3-oxobutoxy)ethoxy]ethylamino]propoxy]ethoxy]ethyl]butanediamide.

Molecular Properties

• Compound Name: (2S)-N'-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-[3-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-oxopropyl]-N-[2-[2-[3-oxo-3-[2-[2-(3-oxobutoxy)ethoxy]ethylamino]propoxy]ethoxy]ethyl]butanediamide
• PubChem CID: 160778292
• Molecular Formula: C38H65N5O20
• Molecular Weight: 911.95 g/mol
• Exact Mass: 911.42
• IUPAC Name: (2S)-N'-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-[3-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-oxopropyl]-N-[2-[2-[3-oxo-3-[2-[2-(3-oxobutoxy)ethoxy]ethylamino]propoxy]ethoxy]ethyl]butanediamide
• SMILES: CC(=O)CCOCCOCCNC(=O)CCOCCOCCNC(=O)[C@@H](CC(=O)COC1OC(CO)C(O)C(O)C1NC(C)=O)CC(=O)NC1OC(CO)C(O)C(O)C1NC(C)=O
• InChI: InChI=1S/C38H65N5O20/c1-21(46)4-8-57-12-14-59-10-6-39-28(50)5-9-58-13-15-60-11-7-40-36(56)24(17-29(51)43-37-30(41-22(2)47)34(54)32(52)26(18-44)62-37)16-25(49)20-61-38-31(42-23(3)48)35(55)33(53)27(19-45)63-38/h24,26-27,30-35,37-38,44-45,52-55H,4-20H2,1-3H3,(H,39,50)(H,40,56)(H,41,47)(H,42,48)(H,43,51)/t24-,26?,27?,30?,31?,32?,33?,34?,35?,37?,38?/m0/s1
• InChIKey: SAFXNPIOUABMTQ-OLWXLHNKSA-N
• XLogP: -6.36
• TPSA: 365.63 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 20
• Rotatable Bonds: 31
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	911.95
LogP ≤ 5	-6.36
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-N'-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-[3-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-oxopropyl]-N-[2-[2-[3-oxo-3-[2-[2-(3-oxobutoxy)ethoxy]ethylamino]propoxy]ethoxy]ethyl]butanediamide?

The IUPAC name of (2S)-N'-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-[3-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-oxopropyl]-N-[2-[2-[3-oxo-3-[2-[2-(3-oxobutoxy)ethoxy]ethylamino]propoxy]ethoxy]ethyl]butanediamide (CID 160778292) is (2S)-N'-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-[3-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-oxopropyl]-N-[2-[2-[3-oxo-3-[2-[2-(3-oxobutoxy)ethoxy]ethylamino]propoxy]ethoxy]ethyl]butanediamide.

What is the SMILES notation for (2S)-N'-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-[3-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-oxopropyl]-N-[2-[2-[3-oxo-3-[2-[2-(3-oxobutoxy)ethoxy]ethylamino]propoxy]ethoxy]ethyl]butanediamide?

The canonical SMILES for (2S)-N'-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-[3-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-oxopropyl]-N-[2-[2-[3-oxo-3-[2-[2-(3-oxobutoxy)ethoxy]ethylamino]propoxy]ethoxy]ethyl]butanediamide is CC(=O)CCOCCOCCNC(=O)CCOCCOCCNC(=O)[C@@H](CC(=O)COC1OC(CO)C(O)C(O)C1NC(C)=O)CC(=O)NC1OC(CO)C(O)C(O)C1NC(C)=O.

What is the InChIKey of (2S)-N'-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-[3-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-oxopropyl]-N-[2-[2-[3-oxo-3-[2-[2-(3-oxobutoxy)ethoxy]ethylamino]propoxy]ethoxy]ethyl]butanediamide?

The InChIKey is SAFXNPIOUABMTQ-OLWXLHNKSA-N. The full InChI is InChI=1S/C38H65N5O20/c1-21(46)4-8-57-12-14-59-10-6-39-28(50)5-9-58-13-15-60-11-7-40-36(56)24(17-29(51)43-37-30(41-22(2)47)34(54)32(52)26(18-44)62-37)16-25(49)20-61-38-31(42-23(3)48)35(55)33(53)27(19-45)63-38/h24,26-27,30-35,37-38,44-45,52-55H,4-20H2,1-3H3,(H,39,50)(H,40,56)(H,41,47)(H,42,48)(H,43,51)/t24-,26?,27?,30?,31?,32?,33?,34?,35?,37?,38?/m0/s1.

What are the key properties of (2S)-N'-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-[3-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-oxopropyl]-N-[2-[2-[3-oxo-3-[2-[2-(3-oxobutoxy)ethoxy]ethylamino]propoxy]ethoxy]ethyl]butanediamide?

(2S)-N'-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-[3-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-oxopropyl]-N-[2-[2-[3-oxo-3-[2-[2-(3-oxobutoxy)ethoxy]ethylamino]propoxy]ethoxy]ethyl]butanediamide has a molecular weight of 911.95 g/mol, XLogP of -6.36, 31 rotatable bonds, 11 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N'-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-[3-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-oxopropyl]-N-[2-[2-[3-oxo-3-[2-[2-(3-oxobutoxy)ethoxy]ethylamino]propoxy]ethoxy]ethyl]butanediamide is sourced from PubChem (CID 160778292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).