1-[bis[2-oxo-5-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxypentyl]amino]heptane-2,6-dione

C29H49NO14 — CID 157184863

About 1-[bis[2-oxo-5-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxypentyl]amino]heptane-2,6-dione

1-[bis[2-oxo-5-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxypentyl]amino]heptane-2,6-dione (PubChem CID 157184863) has the molecular formula C29H49NO14 and a molecular weight of 635.70 g/mol. Its IUPAC name is 1-[bis[2-oxo-5-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxypentyl]amino]heptane-2,6-dione.

Molecular Properties

• Compound Name: 1-[bis[2-oxo-5-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxypentyl]amino]heptane-2,6-dione
• PubChem CID: 157184863
• Molecular Formula: C29H49NO14
• Molecular Weight: 635.70 g/mol
• Exact Mass: 635.32
• IUPAC Name: 1-[bis[2-oxo-5-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxypentyl]amino]heptane-2,6-dione
• SMILES: CC(=O)CCCC(=O)CN(CC(=O)CCCO[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O)CC(=O)CCCO[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O
• InChI: InChI=1S/C29H49NO14/c1-16(31)7-4-8-19(32)13-30(14-20(33)9-5-11-41-28-26(39)24(37)22(35)17(2)43-28)15-21(34)10-6-12-42-29-27(40)25(38)23(36)18(3)44-29/h17-18,22-29,35-40H,4-15H2,1-3H3/t17-,18-,22+,23+,24+,25+,26-,27-,28+,29+/m0/s1
• InChIKey: OLQZFHKGLYGICI-MVXYXVPLSA-N
• XLogP: -2.00
• TPSA: 229.82 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 15
• Rotatable Bonds: 20
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	635.70
LogP ≤ 5	-2.00
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[bis[2-oxo-5-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxypentyl]amino]heptane-2,6-dione?

The IUPAC name of 1-[bis[2-oxo-5-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxypentyl]amino]heptane-2,6-dione (CID 157184863) is 1-[bis[2-oxo-5-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxypentyl]amino]heptane-2,6-dione.

What is the SMILES notation for 1-[bis[2-oxo-5-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxypentyl]amino]heptane-2,6-dione?

The canonical SMILES for 1-[bis[2-oxo-5-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxypentyl]amino]heptane-2,6-dione is CC(=O)CCCC(=O)CN(CC(=O)CCCO[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O)CC(=O)CCCO[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O.

What is the InChIKey of 1-[bis[2-oxo-5-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxypentyl]amino]heptane-2,6-dione?

The InChIKey is OLQZFHKGLYGICI-MVXYXVPLSA-N. The full InChI is InChI=1S/C29H49NO14/c1-16(31)7-4-8-19(32)13-30(14-20(33)9-5-11-41-28-26(39)24(37)22(35)17(2)43-28)15-21(34)10-6-12-42-29-27(40)25(38)23(36)18(3)44-29/h17-18,22-29,35-40H,4-15H2,1-3H3/t17-,18-,22+,23+,24+,25+,26-,27-,28+,29+/m0/s1.

What are the key properties of 1-[bis[2-oxo-5-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxypentyl]amino]heptane-2,6-dione?

1-[bis[2-oxo-5-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxypentyl]amino]heptane-2,6-dione has a molecular weight of 635.70 g/mol, XLogP of -2.00, 20 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[bis[2-oxo-5-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxypentyl]amino]heptane-2,6-dione is sourced from PubChem (CID 157184863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).