N-[(5S)-5-(hexadecanoylamino)-6-[[(2S)-1-[[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-1-[[2-oxo-2-[3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropylamino]ethyl]amino]-3-phenylpropan-2-yl]amino]pentan-2-yl]amino]-1-oxopropan-2-yl]amino]-6-oxohexyl]hexadecanamide

C67H119N7O13 — CID 101046151

About N-[(5S)-5-(hexadecanoylamino)-6-[[(2S)-1-[[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-1-[[2-oxo-2-[3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropylamino]ethyl]amino]-3-phenylpropan-2-yl]amino]pentan-2-yl]amino]-1-oxopropan-2-yl]amino]-6-oxohexyl]hexadecanamide

N-[(5S)-5-(hexadecanoylamino)-6-[[(2S)-1-[[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-1-[[2-oxo-2-[3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropylamino]ethyl]amino]-3-phenylpropan-2-yl]amino]pentan-2-yl]amino]-1-oxopropan-2-yl]amino]-6-oxohexyl]hexadecanamide (PubChem CID 101046151) has the molecular formula C67H119N7O13 and a molecular weight of 1230.72 g/mol. Its IUPAC name is N-[(5S)-5-(hexadecanoylamino)-6-[[(2S)-1-[[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-1-[[2-oxo-2-[3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropylamino]ethyl]amino]-3-phenylpropan-2-yl]amino]pentan-2-yl]amino]-1-oxopropan-2-yl]amino]-6-oxohexyl]hexadecanamide.

Molecular Properties

• Compound Name: N-[(5S)-5-(hexadecanoylamino)-6-[[(2S)-1-[[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-1-[[2-oxo-2-[3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropylamino]ethyl]amino]-3-phenylpropan-2-yl]amino]pentan-2-yl]amino]-1-oxopropan-2-yl]amino]-6-oxohexyl]hexadecanamide
• PubChem CID: 101046151
• Molecular Formula: C67H119N7O13
• Molecular Weight: 1230.72 g/mol
• Exact Mass: 1229.89
• IUPAC Name: N-[(5S)-5-(hexadecanoylamino)-6-[[(2S)-1-[[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-1-[[2-oxo-2-[3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropylamino]ethyl]amino]-3-phenylpropan-2-yl]amino]pentan-2-yl]amino]-1-oxopropan-2-yl]amino]-6-oxohexyl]hexadecanamide
• SMILES: CCCCCCCCCCCCCCCC(=O)NCCCC[C@H](NC(=O)CCCCCCCCCCCCCCC)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)NCCCO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O
• InChI: InChI=1S/C67H119N7O13/c1-6-8-10-12-14-16-18-20-22-24-26-28-33-41-57(76)68-43-36-35-40-53(72-58(77)42-34-29-27-25-23-21-19-17-15-13-11-9-7-2)65(84)71-51(5)63(82)73-54(46-50(3)4)66(85)74-55(47-52-38-31-30-32-39-52)64(83)70-48-59(78)69-44-37-45-86-67-62(81)61(80)60(79)56(49-75)87-67/h30-32,38-39,50-51,53-56,60-62,67,75,79-81H,6-29,33-37,40-49H2,1-5H3,(H,68,76)(H,69,78)(H,70,83)(H,71,84)(H,72,77)(H,73,82)(H,74,85)/t51-,53-,54-,55-,56+,60-,61-,62+,67+/m0/s1
• InChIKey: DHNDMZFZGANXSU-HFCVASNWSA-N
• XLogP: 7.92
• TPSA: 303.08 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 13
• Rotatable Bonds: 53
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1230.72
LogP ≤ 5	7.92
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(5S)-5-(hexadecanoylamino)-6-[[(2S)-1-[[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-1-[[2-oxo-2-[3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropylamino]ethyl]amino]-3-phenylpropan-2-yl]amino]pentan-2-yl]amino]-1-oxopropan-2-yl]amino]-6-oxohexyl]hexadecanamide?

The IUPAC name of N-[(5S)-5-(hexadecanoylamino)-6-[[(2S)-1-[[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-1-[[2-oxo-2-[3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropylamino]ethyl]amino]-3-phenylpropan-2-yl]amino]pentan-2-yl]amino]-1-oxopropan-2-yl]amino]-6-oxohexyl]hexadecanamide (CID 101046151) is N-[(5S)-5-(hexadecanoylamino)-6-[[(2S)-1-[[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-1-[[2-oxo-2-[3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropylamino]ethyl]amino]-3-phenylpropan-2-yl]amino]pentan-2-yl]amino]-1-oxopropan-2-yl]amino]-6-oxohexyl]hexadecanamide.

What is the SMILES notation for N-[(5S)-5-(hexadecanoylamino)-6-[[(2S)-1-[[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-1-[[2-oxo-2-[3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropylamino]ethyl]amino]-3-phenylpropan-2-yl]amino]pentan-2-yl]amino]-1-oxopropan-2-yl]amino]-6-oxohexyl]hexadecanamide?

The canonical SMILES for N-[(5S)-5-(hexadecanoylamino)-6-[[(2S)-1-[[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-1-[[2-oxo-2-[3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropylamino]ethyl]amino]-3-phenylpropan-2-yl]amino]pentan-2-yl]amino]-1-oxopropan-2-yl]amino]-6-oxohexyl]hexadecanamide is CCCCCCCCCCCCCCCC(=O)NCCCC[C@H](NC(=O)CCCCCCCCCCCCCCC)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)NCCCO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O.

What is the InChIKey of N-[(5S)-5-(hexadecanoylamino)-6-[[(2S)-1-[[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-1-[[2-oxo-2-[3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropylamino]ethyl]amino]-3-phenylpropan-2-yl]amino]pentan-2-yl]amino]-1-oxopropan-2-yl]amino]-6-oxohexyl]hexadecanamide?

The InChIKey is DHNDMZFZGANXSU-HFCVASNWSA-N. The full InChI is InChI=1S/C67H119N7O13/c1-6-8-10-12-14-16-18-20-22-24-26-28-33-41-57(76)68-43-36-35-40-53(72-58(77)42-34-29-27-25-23-21-19-17-15-13-11-9-7-2)65(84)71-51(5)63(82)73-54(46-50(3)4)66(85)74-55(47-52-38-31-30-32-39-52)64(83)70-48-59(78)69-44-37-45-86-67-62(81)61(80)60(79)56(49-75)87-67/h30-32,38-39,50-51,53-56,60-62,67,75,79-81H,6-29,33-37,40-49H2,1-5H3,(H,68,76)(H,69,78)(H,70,83)(H,71,84)(H,72,77)(H,73,82)(H,74,85)/t51-,53-,54-,55-,56+,60-,61-,62+,67+/m0/s1.

What are the key properties of N-[(5S)-5-(hexadecanoylamino)-6-[[(2S)-1-[[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-1-[[2-oxo-2-[3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropylamino]ethyl]amino]-3-phenylpropan-2-yl]amino]pentan-2-yl]amino]-1-oxopropan-2-yl]amino]-6-oxohexyl]hexadecanamide?

N-[(5S)-5-(hexadecanoylamino)-6-[[(2S)-1-[[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-1-[[2-oxo-2-[3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropylamino]ethyl]amino]-3-phenylpropan-2-yl]amino]pentan-2-yl]amino]-1-oxopropan-2-yl]amino]-6-oxohexyl]hexadecanamide has a molecular weight of 1230.72 g/mol, XLogP of 7.92, 53 rotatable bonds, 11 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(5S)-5-(hexadecanoylamino)-6-[[(2S)-1-[[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-1-[[2-oxo-2-[3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropylamino]ethyl]amino]-3-phenylpropan-2-yl]amino]pentan-2-yl]amino]-1-oxopropan-2-yl]amino]-6-oxohexyl]hexadecanamide is sourced from PubChem (CID 101046151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).