N-[[(2R,3S,4R,5R,6S)-5-acetamido-3,4-dihydroxy-6-methoxyoxan-2-yl]methyl]-N-[3-(N-acetylanilino)propyl]octadecanamide

C38H65N3O7 — CID 67799913

IUPACN-[[(2R,3S,4R,5R,6S)-5-acetamido-3,4-dihydroxy-6-methoxyoxan-2-yl]methyl]-N-[3-(N-acetylanilino)propyl]octadecanamide
SMILESCCCCCCCCCCCCCCCCCC(=O)N(CCCN(C(C)=O)c1ccccc1)C[C@H]1O[C@H](OC)[C@H](NC(C)=O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C38H65N3O7/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-26-34(44)40(27-23-28-41(31(3)43)32-24-20-19-21-25-32)29-33-36(45)37(46)35(39-30(2)42)38(47-4)48-33/h19-21,24-25,33,35-38,45-46H,5-18,22-23,26-29H2,1-4H3,(H,39,42)/t33-,35-,36-,37-,38+/m1/s1
InChIKeySATSNWSEHPSUFY-QBBIKBKISA-N
MW675.95 g/mol
LogP6.12
Rot. Bonds25

About N-[[(2R,3S,4R,5R,6S)-5-acetamido-3,4-dihydroxy-6-methoxyoxan-2-yl]methyl]-N-[3-(N-acetylanilino)propyl]octadecanamide

N-[[(2R,3S,4R,5R,6S)-5-acetamido-3,4-dihydroxy-6-methoxyoxan-2-yl]methyl]-N-[3-(N-acetylanilino)propyl]octadecanamide (PubChem CID 67799913) has the molecular formula C38H65N3O7 and a molecular weight of 675.95 g/mol. Its IUPAC name is N-[[(2R,3S,4R,5R,6S)-5-acetamido-3,4-dihydroxy-6-methoxyoxan-2-yl]methyl]-N-[3-(N-acetylanilino)propyl]octadecanamide.

Molecular Properties

Compound NameN-[[(2R,3S,4R,5R,6S)-5-acetamido-3,4-dihydroxy-6-methoxyoxan-2-yl]methyl]-N-[3-(N-acetylanilino)propyl]octadecanamide
PubChem CID67799913
Molecular FormulaC38H65N3O7
Molecular Weight675.95 g/mol
Exact Mass675.48
IUPAC NameN-[[(2R,3S,4R,5R,6S)-5-acetamido-3,4-dihydroxy-6-methoxyoxan-2-yl]methyl]-N-[3-(N-acetylanilino)propyl]octadecanamide
SMILESCCCCCCCCCCCCCCCCCC(=O)N(CCCN(C(C)=O)c1ccccc1)C[C@H]1O[C@H](OC)[C@H](NC(C)=O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C38H65N3O7/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-26-34(44)40(27-23-28-41(31(3)43)32-24-20-19-21-25-32)29-33-36(45)37(46)35(39-30(2)42)38(47-4)48-33/h19-21,24-25,33,35-38,45-46H,5-18,22-23,26-29H2,1-4H3,(H,39,42)/t33-,35-,36-,37-,38+/m1/s1
InChIKeySATSNWSEHPSUFY-QBBIKBKISA-N
XLogP6.12
TPSA128.64 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds25
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500675.95
LogP ≤ 56.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-[[(2R,3S,4R,5R,6S)-5-acetamido-3,4-dihydroxy-6-methoxyoxan-2-yl]methyl]-N-[3-(N-acetylanilino)propyl]octadecanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[(2R,3S,4R,5R,6S)-5-acetamido-3,4-dihydroxy-6-methoxyoxan-2-yl]methyl]-N-[3-(N-acetylanilino)propyl]octadecanamide?
The IUPAC name of N-[[(2R,3S,4R,5R,6S)-5-acetamido-3,4-dihydroxy-6-methoxyoxan-2-yl]methyl]-N-[3-(N-acetylanilino)propyl]octadecanamide (CID 67799913) is N-[[(2R,3S,4R,5R,6S)-5-acetamido-3,4-dihydroxy-6-methoxyoxan-2-yl]methyl]-N-[3-(N-acetylanilino)propyl]octadecanamide.
What is the SMILES notation for N-[[(2R,3S,4R,5R,6S)-5-acetamido-3,4-dihydroxy-6-methoxyoxan-2-yl]methyl]-N-[3-(N-acetylanilino)propyl]octadecanamide?
The canonical SMILES for N-[[(2R,3S,4R,5R,6S)-5-acetamido-3,4-dihydroxy-6-methoxyoxan-2-yl]methyl]-N-[3-(N-acetylanilino)propyl]octadecanamide is CCCCCCCCCCCCCCCCCC(=O)N(CCCN(C(C)=O)c1ccccc1)C[C@H]1O[C@H](OC)[C@H](NC(C)=O)[C@@H](O)[C@@H]1O.
What is the InChIKey of N-[[(2R,3S,4R,5R,6S)-5-acetamido-3,4-dihydroxy-6-methoxyoxan-2-yl]methyl]-N-[3-(N-acetylanilino)propyl]octadecanamide?
The InChIKey is SATSNWSEHPSUFY-QBBIKBKISA-N. The full InChI is InChI=1S/C38H65N3O7/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-26-34(44)40(27-23-28-41(31(3)43)32-24-20-19-21-25-32)29-33-36(45)37(46)35(39-30(2)42)38(47-4)48-33/h19-21,24-25,33,35-38,45-46H,5-18,22-23,26-29H2,1-4H3,(H,39,42)/t33-,35-,36-,37-,38+/m1/s1.
What are the key properties of N-[[(2R,3S,4R,5R,6S)-5-acetamido-3,4-dihydroxy-6-methoxyoxan-2-yl]methyl]-N-[3-(N-acetylanilino)propyl]octadecanamide?
N-[[(2R,3S,4R,5R,6S)-5-acetamido-3,4-dihydroxy-6-methoxyoxan-2-yl]methyl]-N-[3-(N-acetylanilino)propyl]octadecanamide has a molecular weight of 675.95 g/mol, XLogP of 6.12, 25 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2R,3S,4R,5R,6S)-5-acetamido-3,4-dihydroxy-6-methoxyoxan-2-yl]methyl]-N-[3-(N-acetylanilino)propyl]octadecanamide is sourced from PubChem (CID 67799913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).