N-[4-[(2R,4S,5S,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxybutyl]-6-oxo-N-[4-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxybutyl]heptanamide

C27H49NO11 — CID 122522468

About N-[4-[(2R,4S,5S,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxybutyl]-6-oxo-N-[4-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxybutyl]heptanamide

N-[4-[(2R,4S,5S,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxybutyl]-6-oxo-N-[4-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxybutyl]heptanamide (PubChem CID 122522468) has the molecular formula C27H49NO11 and a molecular weight of 563.69 g/mol. Its IUPAC name is N-[4-[(2R,4S,5S,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxybutyl]-6-oxo-N-[4-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxybutyl]heptanamide.

Molecular Properties

• Compound Name: N-[4-[(2R,4S,5S,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxybutyl]-6-oxo-N-[4-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxybutyl]heptanamide
• PubChem CID: 122522468
• Molecular Formula: C27H49NO11
• Molecular Weight: 563.69 g/mol
• Exact Mass: 563.33
• IUPAC Name: N-[4-[(2R,4S,5S,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxybutyl]-6-oxo-N-[4-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxybutyl]heptanamide
• SMILES: CC(=O)CCCCC(=O)N(CCCCO[C@H]1C[C@H](O)[C@H](O)[C@H](C)O1)CCCCO[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O
• InChI: InChI=1S/C27H49NO11/c1-17(29)10-4-5-11-21(31)28(12-6-8-14-36-22-16-20(30)23(32)18(2)38-22)13-7-9-15-37-27-26(35)25(34)24(33)19(3)39-27/h18-20,22-27,30,32-35H,4-16H2,1-3H3/t18-,19-,20-,22+,23+,24+,25+,26-,27+/m0/s1
• InChIKey: QCVCHCWBSHZXOG-YZRFRISDSA-N
• XLogP: 0.24
• TPSA: 175.45 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 17
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.69
LogP ≤ 5	0.24
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[(2R,4S,5S,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxybutyl]-6-oxo-N-[4-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxybutyl]heptanamide?

The IUPAC name of N-[4-[(2R,4S,5S,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxybutyl]-6-oxo-N-[4-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxybutyl]heptanamide (CID 122522468) is N-[4-[(2R,4S,5S,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxybutyl]-6-oxo-N-[4-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxybutyl]heptanamide.

What is the SMILES notation for N-[4-[(2R,4S,5S,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxybutyl]-6-oxo-N-[4-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxybutyl]heptanamide?

The canonical SMILES for N-[4-[(2R,4S,5S,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxybutyl]-6-oxo-N-[4-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxybutyl]heptanamide is CC(=O)CCCCC(=O)N(CCCCO[C@H]1C[C@H](O)[C@H](O)[C@H](C)O1)CCCCO[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O.

What is the InChIKey of N-[4-[(2R,4S,5S,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxybutyl]-6-oxo-N-[4-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxybutyl]heptanamide?

The InChIKey is QCVCHCWBSHZXOG-YZRFRISDSA-N. The full InChI is InChI=1S/C27H49NO11/c1-17(29)10-4-5-11-21(31)28(12-6-8-14-36-22-16-20(30)23(32)18(2)38-22)13-7-9-15-37-27-26(35)25(34)24(33)19(3)39-27/h18-20,22-27,30,32-35H,4-16H2,1-3H3/t18-,19-,20-,22+,23+,24+,25+,26-,27+/m0/s1.

What are the key properties of N-[4-[(2R,4S,5S,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxybutyl]-6-oxo-N-[4-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxybutyl]heptanamide?

N-[4-[(2R,4S,5S,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxybutyl]-6-oxo-N-[4-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxybutyl]heptanamide has a molecular weight of 563.69 g/mol, XLogP of 0.24, 17 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(2R,4S,5S,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxybutyl]-6-oxo-N-[4-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxybutyl]heptanamide is sourced from PubChem (CID 122522468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).