N-[5-[3-[(3R)-3-acetylundecanoyl]-5-[3,5-bis[2-oxo-2-[[4-oxo-7-[(3S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyheptyl]amino]ethoxy]phenyl]phenoxy]-4-oxopentyl]-5-[(3S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxypentanamide

C71H109N3O26 — CID 167689503

About N-[5-[3-[(3R)-3-acetylundecanoyl]-5-[3,5-bis[2-oxo-2-[[4-oxo-7-[(3S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyheptyl]amino]ethoxy]phenyl]phenoxy]-4-oxopentyl]-5-[(3S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxypentanamide

N-[5-[3-[(3R)-3-acetylundecanoyl]-5-[3,5-bis[2-oxo-2-[[4-oxo-7-[(3S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyheptyl]amino]ethoxy]phenyl]phenoxy]-4-oxopentyl]-5-[(3S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxypentanamide (PubChem CID 167689503) has the molecular formula C71H109N3O26 and a molecular weight of 1420.65 g/mol. Its IUPAC name is N-[5-[3-[(3R)-3-acetylundecanoyl]-5-[3,5-bis[2-oxo-2-[[4-oxo-7-[(3S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyheptyl]amino]ethoxy]phenyl]phenoxy]-4-oxopentyl]-5-[(3S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxypentanamide.

Molecular Properties

• Compound Name: N-[5-[3-[(3R)-3-acetylundecanoyl]-5-[3,5-bis[2-oxo-2-[[4-oxo-7-[(3S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyheptyl]amino]ethoxy]phenyl]phenoxy]-4-oxopentyl]-5-[(3S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxypentanamide
• PubChem CID: 167689503
• Molecular Formula: C71H109N3O26
• Molecular Weight: 1420.65 g/mol
• Exact Mass: 1419.73
• IUPAC Name: N-[5-[3-[(3R)-3-acetylundecanoyl]-5-[3,5-bis[2-oxo-2-[[4-oxo-7-[(3S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyheptyl]amino]ethoxy]phenyl]phenoxy]-4-oxopentyl]-5-[(3S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxypentanamide
• SMILES: CCCCCCCC[C@H](CC(=O)c1cc(OCC(=O)CCCNC(=O)CCCCOC2O[C@@H](C)[C@H](O)C(O)[C@@H]2O)cc(-c2cc(OCC(=O)NCCCC(=O)CCCOC3O[C@@H](C)[C@H](O)C(O)[C@@H]3O)cc(OCC(=O)NCCCC(=O)CCCOC3O[C@@H](C)[C@H](O)C(O)[C@@H]3O)c2)c1)C(C)=O
• InChI: InChI=1S/C71H109N3O26/c1-6-7-8-9-10-11-19-46(42(2)75)37-56(79)49-32-47(33-53(36-49)95-39-52(78)22-16-26-72-57(80)25-12-13-29-92-69-66(89)63(86)60(83)43(3)98-69)48-34-54(96-40-58(81)73-27-14-20-50(76)23-17-30-93-70-67(90)64(87)61(84)44(4)99-70)38-55(35-48)97-41-59(82)74-28-15-21-51(77)24-18-31-94-71-68(91)65(88)62(85)45(5)100-71/h32-36,38,43-46,60-71,83-91H,6-31,37,39-41H2,1-5H3,(H,72,80)(H,73,81)(H,74,82)/t43-,44-,45-,46+,60-,61-,62-,63?,64?,65?,66-,67-,68-,69?,70?,71?/m0/s1
• InChIKey: HBBHGQFYDPAZRE-NSYOPIQSSA-N
• XLogP: 2.68
• TPSA: 437.79 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 26
• Rotatable Bonds: 49
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1420.65
LogP ≤ 5	2.68
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[5-[3-[(3R)-3-acetylundecanoyl]-5-[3,5-bis[2-oxo-2-[[4-oxo-7-[(3S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyheptyl]amino]ethoxy]phenyl]phenoxy]-4-oxopentyl]-5-[(3S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxypentanamide?

The IUPAC name of N-[5-[3-[(3R)-3-acetylundecanoyl]-5-[3,5-bis[2-oxo-2-[[4-oxo-7-[(3S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyheptyl]amino]ethoxy]phenyl]phenoxy]-4-oxopentyl]-5-[(3S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxypentanamide (CID 167689503) is N-[5-[3-[(3R)-3-acetylundecanoyl]-5-[3,5-bis[2-oxo-2-[[4-oxo-7-[(3S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyheptyl]amino]ethoxy]phenyl]phenoxy]-4-oxopentyl]-5-[(3S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxypentanamide.

What is the SMILES notation for N-[5-[3-[(3R)-3-acetylundecanoyl]-5-[3,5-bis[2-oxo-2-[[4-oxo-7-[(3S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyheptyl]amino]ethoxy]phenyl]phenoxy]-4-oxopentyl]-5-[(3S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxypentanamide?

The canonical SMILES for N-[5-[3-[(3R)-3-acetylundecanoyl]-5-[3,5-bis[2-oxo-2-[[4-oxo-7-[(3S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyheptyl]amino]ethoxy]phenyl]phenoxy]-4-oxopentyl]-5-[(3S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxypentanamide is CCCCCCCC[C@H](CC(=O)c1cc(OCC(=O)CCCNC(=O)CCCCOC2O[C@@H](C)[C@H](O)C(O)[C@@H]2O)cc(-c2cc(OCC(=O)NCCCC(=O)CCCOC3O[C@@H](C)[C@H](O)C(O)[C@@H]3O)cc(OCC(=O)NCCCC(=O)CCCOC3O[C@@H](C)[C@H](O)C(O)[C@@H]3O)c2)c1)C(C)=O.

What is the InChIKey of N-[5-[3-[(3R)-3-acetylundecanoyl]-5-[3,5-bis[2-oxo-2-[[4-oxo-7-[(3S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyheptyl]amino]ethoxy]phenyl]phenoxy]-4-oxopentyl]-5-[(3S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxypentanamide?

The InChIKey is HBBHGQFYDPAZRE-NSYOPIQSSA-N. The full InChI is InChI=1S/C71H109N3O26/c1-6-7-8-9-10-11-19-46(42(2)75)37-56(79)49-32-47(33-53(36-49)95-39-52(78)22-16-26-72-57(80)25-12-13-29-92-69-66(89)63(86)60(83)43(3)98-69)48-34-54(96-40-58(81)73-27-14-20-50(76)23-17-30-93-70-67(90)64(87)61(84)44(4)99-70)38-55(35-48)97-41-59(82)74-28-15-21-51(77)24-18-31-94-71-68(91)65(88)62(85)45(5)100-71/h32-36,38,43-46,60-71,83-91H,6-31,37,39-41H2,1-5H3,(H,72,80)(H,73,81)(H,74,82)/t43-,44-,45-,46+,60-,61-,62-,63?,64?,65?,66-,67-,68-,69?,70?,71?/m0/s1.

What are the key properties of N-[5-[3-[(3R)-3-acetylundecanoyl]-5-[3,5-bis[2-oxo-2-[[4-oxo-7-[(3S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyheptyl]amino]ethoxy]phenyl]phenoxy]-4-oxopentyl]-5-[(3S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxypentanamide?

N-[5-[3-[(3R)-3-acetylundecanoyl]-5-[3,5-bis[2-oxo-2-[[4-oxo-7-[(3S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyheptyl]amino]ethoxy]phenyl]phenoxy]-4-oxopentyl]-5-[(3S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxypentanamide has a molecular weight of 1420.65 g/mol, XLogP of 2.68, 49 rotatable bonds, 12 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[3-[(3R)-3-acetylundecanoyl]-5-[3,5-bis[2-oxo-2-[[4-oxo-7-[(3S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyheptyl]amino]ethoxy]phenyl]phenoxy]-4-oxopentyl]-5-[(3S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxypentanamide is sourced from PubChem (CID 167689503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).