N-[(2R,6R)-2-[5-[1,4-bis[5-[(2R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentoxy]butan-2-yloxy]pentoxy]-5,6-dihydroxy-7-(hydroxymethyl)oxepan-3-yl]acetamide

C44H81N3O21 — CID 126674682

IUPACN-[(2R,6R)-2-[5-[1,4-bis[5-[(2R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentoxy]butan-2-yloxy]pentoxy]-5,6-dihydroxy-7-(hydroxymethyl)oxepan-3-yl]acetamide
SMILESCC(=O)NC1CC(O)[C@@H](O)C(CO)O[C@H]1OCCCCCOC(CCOCCCCCO[C@@H]1OC(CO)[C@H](O)C(O)C1NC(C)=O)COCCCCCO[C@@H]1OC(CO)[C@H](O)C(O)C1NC(C)=O
InChIInChI=1S/C44H81N3O21/c1-26(51)45-30-21-31(54)37(55)32(22-48)66-42(30)63-17-12-6-9-16-62-29(25-61-15-8-5-11-19-65-44-36(47-28(3)53)41(59)39(57)34(24-50)68-44)13-20-60-14-7-4-10-18-64-43-35(46-27(2)52)40(58)38(56)33(23-49)67-43/h29-44,48-50,54-59H,4-25H2,1-3H3,(H,45,51)(H,46,52)(H,47,53)/t29?,30?,31?,32?,33?,34?,35?,36?,37-,38+,39+,40?,41?,42-,43-,44-/m1/s1
InChIKeyFTDYIUUGJDRRDN-QMQBFQGDSA-N
MW988.13 g/mol
LogP-3.42
Rot. Bonds33

About N-[(2R,6R)-2-[5-[1,4-bis[5-[(2R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentoxy]butan-2-yloxy]pentoxy]-5,6-dihydroxy-7-(hydroxymethyl)oxepan-3-yl]acetamide

N-[(2R,6R)-2-[5-[1,4-bis[5-[(2R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentoxy]butan-2-yloxy]pentoxy]-5,6-dihydroxy-7-(hydroxymethyl)oxepan-3-yl]acetamide (PubChem CID 126674682) has the molecular formula C44H81N3O21 and a molecular weight of 988.13 g/mol. Its IUPAC name is N-[(2R,6R)-2-[5-[1,4-bis[5-[(2R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentoxy]butan-2-yloxy]pentoxy]-5,6-dihydroxy-7-(hydroxymethyl)oxepan-3-yl]acetamide.

Molecular Properties

Compound NameN-[(2R,6R)-2-[5-[1,4-bis[5-[(2R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentoxy]butan-2-yloxy]pentoxy]-5,6-dihydroxy-7-(hydroxymethyl)oxepan-3-yl]acetamide
PubChem CID126674682
Molecular FormulaC44H81N3O21
Molecular Weight988.13 g/mol
Exact Mass987.54
IUPAC NameN-[(2R,6R)-2-[5-[1,4-bis[5-[(2R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentoxy]butan-2-yloxy]pentoxy]-5,6-dihydroxy-7-(hydroxymethyl)oxepan-3-yl]acetamide
SMILESCC(=O)NC1CC(O)[C@@H](O)C(CO)O[C@H]1OCCCCCOC(CCOCCCCCO[C@@H]1OC(CO)[C@H](O)C(O)C1NC(C)=O)COCCCCCO[C@@H]1OC(CO)[C@H](O)C(O)C1NC(C)=O
InChIInChI=1S/C44H81N3O21/c1-26(51)45-30-21-31(54)37(55)32(22-48)66-42(30)63-17-12-6-9-16-62-29(25-61-15-8-5-11-19-65-44-36(47-28(3)53)41(59)39(57)34(24-50)68-44)13-20-60-14-7-4-10-18-64-43-35(46-27(2)52)40(58)38(56)33(23-49)67-43/h29-44,48-50,54-59H,4-25H2,1-3H3,(H,45,51)(H,46,52)(H,47,53)/t29?,30?,31?,32?,33?,34?,35?,36?,37-,38+,39+,40?,41?,42-,43-,44-/m1/s1
InChIKeyFTDYIUUGJDRRDN-QMQBFQGDSA-N
XLogP-3.42
TPSA352.44 Ų
H-Bond Donors12
H-Bond Acceptors21
Rotatable Bonds33
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500988.13
LogP ≤ 5-3.42
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

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

Analyze N-[(2R,6R)-2-[5-[1,4-bis[5-[(2R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentoxy]butan-2-yloxy]pentoxy]-5,6-dihydroxy-7-(hydroxymethyl)oxepan-3-yl]acetamide with MolForge

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Related Compounds

N-[(2R,6R)-2-[2-[2-[2-[2-[2-[2-[(2R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethoxy]-5,6-dihydroxy-7-(hydroxymethyl)oxepan-3-yl]acetamide
CID 130361641
N-[(2R,3R,4R,5S,6R)-2-[(2S)-3-hexadecoxy-2-methoxypropoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 10768639
N-[4,5-dihydroxy-6-(hydroxymethyl)-2-octadecoxyoxan-3-yl]acetamide
CID 22465082
N-[(2S,3S,4S,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-2-octoxyoxan-3-yl]acetamide
CID 125463198
N-[(2R,3S,4S,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)-2-pentoxyoxan-3-yl]acetamide
CID 7155080
N-[(2R,3R,4R,5S,6R)-2-[2-[2-[(4R)-4,5-dihexadecoxypentoxy]ethoxy]ethoxy]-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]acetamide
CID 100982964
N-[2-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]-2-(ethylamino)ethyl]-5-[3-acetamido-5,6-dihydroxy-7-(hydroxymethyl)oxepan-2-yl]oxypentanamide
CID 123745391
N-[(2R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-2-[2-[2-[2-[2-[2-[2-(10-sulfanyldecoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]oxan-3-yl]acetamide
CID 88559411
N-[2-[2-[2-[3-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]-2-methylpropoxy]ethoxy]ethoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 76649211
N-[(2R,4R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-2-(5-sulfanylpentoxy)oxan-3-yl]acetamide
CID 88953091
N-[(2R,3R,4R,5S,6R)-2-(5-aminopentoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 101053297
N-[(2R,3S,6R)-6-[5-[3-[5-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentoxy]-2-[5-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentoxymethyl]-2-methylpropoxy]pentoxy]-2,3-dihydroxy-4-(hydroxymethyl)cyclohexyl]acetamide
CID 162472455

Frequently Asked Questions

What is the IUPAC name of N-[(2R,6R)-2-[5-[1,4-bis[5-[(2R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentoxy]butan-2-yloxy]pentoxy]-5,6-dihydroxy-7-(hydroxymethyl)oxepan-3-yl]acetamide?
The IUPAC name of N-[(2R,6R)-2-[5-[1,4-bis[5-[(2R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentoxy]butan-2-yloxy]pentoxy]-5,6-dihydroxy-7-(hydroxymethyl)oxepan-3-yl]acetamide (CID 126674682) is N-[(2R,6R)-2-[5-[1,4-bis[5-[(2R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentoxy]butan-2-yloxy]pentoxy]-5,6-dihydroxy-7-(hydroxymethyl)oxepan-3-yl]acetamide.
What is the SMILES notation for N-[(2R,6R)-2-[5-[1,4-bis[5-[(2R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentoxy]butan-2-yloxy]pentoxy]-5,6-dihydroxy-7-(hydroxymethyl)oxepan-3-yl]acetamide?
The canonical SMILES for N-[(2R,6R)-2-[5-[1,4-bis[5-[(2R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentoxy]butan-2-yloxy]pentoxy]-5,6-dihydroxy-7-(hydroxymethyl)oxepan-3-yl]acetamide is CC(=O)NC1CC(O)[C@@H](O)C(CO)O[C@H]1OCCCCCOC(CCOCCCCCO[C@@H]1OC(CO)[C@H](O)C(O)C1NC(C)=O)COCCCCCO[C@@H]1OC(CO)[C@H](O)C(O)C1NC(C)=O.
What is the InChIKey of N-[(2R,6R)-2-[5-[1,4-bis[5-[(2R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentoxy]butan-2-yloxy]pentoxy]-5,6-dihydroxy-7-(hydroxymethyl)oxepan-3-yl]acetamide?
The InChIKey is FTDYIUUGJDRRDN-QMQBFQGDSA-N. The full InChI is InChI=1S/C44H81N3O21/c1-26(51)45-30-21-31(54)37(55)32(22-48)66-42(30)63-17-12-6-9-16-62-29(25-61-15-8-5-11-19-65-44-36(47-28(3)53)41(59)39(57)34(24-50)68-44)13-20-60-14-7-4-10-18-64-43-35(46-27(2)52)40(58)38(56)33(23-49)67-43/h29-44,48-50,54-59H,4-25H2,1-3H3,(H,45,51)(H,46,52)(H,47,53)/t29?,30?,31?,32?,33?,34?,35?,36?,37-,38+,39+,40?,41?,42-,43-,44-/m1/s1.
What are the key properties of N-[(2R,6R)-2-[5-[1,4-bis[5-[(2R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentoxy]butan-2-yloxy]pentoxy]-5,6-dihydroxy-7-(hydroxymethyl)oxepan-3-yl]acetamide?
N-[(2R,6R)-2-[5-[1,4-bis[5-[(2R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentoxy]butan-2-yloxy]pentoxy]-5,6-dihydroxy-7-(hydroxymethyl)oxepan-3-yl]acetamide has a molecular weight of 988.13 g/mol, XLogP of -3.42, 33 rotatable bonds, 12 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,6R)-2-[5-[1,4-bis[5-[(2R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentoxy]butan-2-yloxy]pentoxy]-5,6-dihydroxy-7-(hydroxymethyl)oxepan-3-yl]acetamide is sourced from PubChem (CID 126674682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).