benzyl (2R)-3-[[6-[[(5S)-5-[bis[2-oxo-2-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]ethyl]amino]-6-oxo-6-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]hexyl]amino]-6-oxohexanoyl]amino]-2-(hexadecanoylamino)propanoate

C66H113N7O26 — CID 162450740

About benzyl (2R)-3-[[6-[[(5S)-5-[bis[2-oxo-2-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]ethyl]amino]-6-oxo-6-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]hexyl]amino]-6-oxohexanoyl]amino]-2-(hexadecanoylamino)propanoate

benzyl (2R)-3-[[6-[[(5S)-5-[bis[2-oxo-2-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]ethyl]amino]-6-oxo-6-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]hexyl]amino]-6-oxohexanoyl]amino]-2-(hexadecanoylamino)propanoate (PubChem CID 162450740) has the molecular formula C66H113N7O26 and a molecular weight of 1420.65 g/mol. Its IUPAC name is benzyl (2R)-3-[[6-[[(5S)-5-[bis[2-oxo-2-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]ethyl]amino]-6-oxo-6-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]hexyl]amino]-6-oxohexanoyl]amino]-2-(hexadecanoylamino)propanoate.

Molecular Properties

• Compound Name: benzyl (2R)-3-[[6-[[(5S)-5-[bis[2-oxo-2-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]ethyl]amino]-6-oxo-6-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]hexyl]amino]-6-oxohexanoyl]amino]-2-(hexadecanoylamino)propanoate
• PubChem CID: 162450740
• Molecular Formula: C66H113N7O26
• Molecular Weight: 1420.65 g/mol
• Exact Mass: 1419.77
• IUPAC Name: benzyl (2R)-3-[[6-[[(5S)-5-[bis[2-oxo-2-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]ethyl]amino]-6-oxo-6-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]hexyl]amino]-6-oxohexanoyl]amino]-2-(hexadecanoylamino)propanoate
• SMILES: CCCCCCCCCCCCCCCC(=O)N[C@H](CNC(=O)CCCCC(=O)NCCCC[C@@H](C(=O)NCCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)N(CC(=O)NCCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)CC(=O)NCCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)C(=O)OCc1ccccc1
• InChI: InChI=1S/C66H113N7O26/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-27-50(79)72-43(63(92)96-41-42-22-15-14-16-23-42)35-71-49(78)26-19-18-25-48(77)67-28-21-20-24-44(62(91)70-31-34-95-66-61(90)58(87)55(84)47(40-76)99-66)73(36-51(80)68-29-32-93-64-59(88)56(85)53(82)45(38-74)97-64)37-52(81)69-30-33-94-65-60(89)57(86)54(83)46(39-75)98-65/h14-16,22-23,43-47,53-61,64-66,74-76,82-90H,2-13,17-21,24-41H2,1H3,(H,67,77)(H,68,80)(H,69,81)(H,70,91)(H,71,78)(H,72,79)/t43-,44+,45-,46-,47-,53-,54-,55-,56+,57+,58+,59+,60+,61+,64+,65+,66+/m1/s1
• InChIKey: SGFXDEZTPQPTNO-ZUTMSHLFSA-N
• XLogP: -3.87
• TPSA: 502.28 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 27
• Rotatable Bonds: 51
• Heavy Atoms: 99
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1420.65
LogP ≤ 5	-3.87
H-Bond Donors ≤ 5	18
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl (2R)-3-[[6-[[(5S)-5-[bis[2-oxo-2-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]ethyl]amino]-6-oxo-6-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]hexyl]amino]-6-oxohexanoyl]amino]-2-(hexadecanoylamino)propanoate?

The IUPAC name of benzyl (2R)-3-[[6-[[(5S)-5-[bis[2-oxo-2-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]ethyl]amino]-6-oxo-6-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]hexyl]amino]-6-oxohexanoyl]amino]-2-(hexadecanoylamino)propanoate (CID 162450740) is benzyl (2R)-3-[[6-[[(5S)-5-[bis[2-oxo-2-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]ethyl]amino]-6-oxo-6-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]hexyl]amino]-6-oxohexanoyl]amino]-2-(hexadecanoylamino)propanoate.

What is the SMILES notation for benzyl (2R)-3-[[6-[[(5S)-5-[bis[2-oxo-2-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]ethyl]amino]-6-oxo-6-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]hexyl]amino]-6-oxohexanoyl]amino]-2-(hexadecanoylamino)propanoate?

The canonical SMILES for benzyl (2R)-3-[[6-[[(5S)-5-[bis[2-oxo-2-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]ethyl]amino]-6-oxo-6-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]hexyl]amino]-6-oxohexanoyl]amino]-2-(hexadecanoylamino)propanoate is CCCCCCCCCCCCCCCC(=O)N[C@H](CNC(=O)CCCCC(=O)NCCCC[C@@H](C(=O)NCCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)N(CC(=O)NCCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)CC(=O)NCCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)C(=O)OCc1ccccc1.

What is the InChIKey of benzyl (2R)-3-[[6-[[(5S)-5-[bis[2-oxo-2-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]ethyl]amino]-6-oxo-6-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]hexyl]amino]-6-oxohexanoyl]amino]-2-(hexadecanoylamino)propanoate?

The InChIKey is SGFXDEZTPQPTNO-ZUTMSHLFSA-N. The full InChI is InChI=1S/C66H113N7O26/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-27-50(79)72-43(63(92)96-41-42-22-15-14-16-23-42)35-71-49(78)26-19-18-25-48(77)67-28-21-20-24-44(62(91)70-31-34-95-66-61(90)58(87)55(84)47(40-76)99-66)73(36-51(80)68-29-32-93-64-59(88)56(85)53(82)45(38-74)97-64)37-52(81)69-30-33-94-65-60(89)57(86)54(83)46(39-75)98-65/h14-16,22-23,43-47,53-61,64-66,74-76,82-90H,2-13,17-21,24-41H2,1H3,(H,67,77)(H,68,80)(H,69,81)(H,70,91)(H,71,78)(H,72,79)/t43-,44+,45-,46-,47-,53-,54-,55-,56+,57+,58+,59+,60+,61+,64+,65+,66+/m1/s1.

What are the key properties of benzyl (2R)-3-[[6-[[(5S)-5-[bis[2-oxo-2-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]ethyl]amino]-6-oxo-6-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]hexyl]amino]-6-oxohexanoyl]amino]-2-(hexadecanoylamino)propanoate?

benzyl (2R)-3-[[6-[[(5S)-5-[bis[2-oxo-2-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]ethyl]amino]-6-oxo-6-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]hexyl]amino]-6-oxohexanoyl]amino]-2-(hexadecanoylamino)propanoate has a molecular weight of 1420.65 g/mol, XLogP of -3.87, 51 rotatable bonds, 18 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (2R)-3-[[6-[[(5S)-5-[bis[2-oxo-2-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]ethyl]amino]-6-oxo-6-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]hexyl]amino]-6-oxohexanoyl]amino]-2-(hexadecanoylamino)propanoate is sourced from PubChem (CID 162450740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).