(3R,4R)-1-(6-oxoheptyl)-3-N,4-N-bis[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethyl]piperidine-3,4-dicarboxamide

C30H53N3O13 — CID 118017125

About (3R,4R)-1-(6-oxoheptyl)-3-N,4-N-bis[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethyl]piperidine-3,4-dicarboxamide

(3R,4R)-1-(6-oxoheptyl)-3-N,4-N-bis[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethyl]piperidine-3,4-dicarboxamide (PubChem CID 118017125) has the molecular formula C30H53N3O13 and a molecular weight of 663.76 g/mol. Its IUPAC name is (3R,4R)-1-(6-oxoheptyl)-3-N,4-N-bis[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethyl]piperidine-3,4-dicarboxamide.

Molecular Properties

• Compound Name: (3R,4R)-1-(6-oxoheptyl)-3-N,4-N-bis[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethyl]piperidine-3,4-dicarboxamide
• PubChem CID: 118017125
• Molecular Formula: C30H53N3O13
• Molecular Weight: 663.76 g/mol
• Exact Mass: 663.36
• IUPAC Name: (3R,4R)-1-(6-oxoheptyl)-3-N,4-N-bis[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethyl]piperidine-3,4-dicarboxamide
• SMILES: CC(=O)CCCCCN1CC[C@@H](C(=O)NCCO[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](C(=O)NCCO[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)C1
• InChI: InChI=1S/C30H53N3O13/c1-16(34)7-5-4-6-11-33-12-8-19(27(41)31-9-13-43-29-25(39)23(37)21(35)17(2)45-29)20(15-33)28(42)32-10-14-44-30-26(40)24(38)22(36)18(3)46-30/h17-26,29-30,35-40H,4-15H2,1-3H3,(H,31,41)(H,32,42)/t17-,18-,19+,20-,21+,22+,23+,24+,25-,26-,29+,30+/m0/s1
• InChIKey: PUCYQOAHEHAFPT-VPCSNMMBSA-N
• XLogP: -3.01
• TPSA: 236.81 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 14
• Rotatable Bonds: 16
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	663.76
LogP ≤ 5	-3.01
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-1-(6-oxoheptyl)-3-N,4-N-bis[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethyl]piperidine-3,4-dicarboxamide?

The IUPAC name of (3R,4R)-1-(6-oxoheptyl)-3-N,4-N-bis[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethyl]piperidine-3,4-dicarboxamide (CID 118017125) is (3R,4R)-1-(6-oxoheptyl)-3-N,4-N-bis[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethyl]piperidine-3,4-dicarboxamide.

What is the SMILES notation for (3R,4R)-1-(6-oxoheptyl)-3-N,4-N-bis[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethyl]piperidine-3,4-dicarboxamide?

The canonical SMILES for (3R,4R)-1-(6-oxoheptyl)-3-N,4-N-bis[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethyl]piperidine-3,4-dicarboxamide is CC(=O)CCCCCN1CC[C@@H](C(=O)NCCO[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](C(=O)NCCO[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)C1.

What is the InChIKey of (3R,4R)-1-(6-oxoheptyl)-3-N,4-N-bis[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethyl]piperidine-3,4-dicarboxamide?

The InChIKey is PUCYQOAHEHAFPT-VPCSNMMBSA-N. The full InChI is InChI=1S/C30H53N3O13/c1-16(34)7-5-4-6-11-33-12-8-19(27(41)31-9-13-43-29-25(39)23(37)21(35)17(2)45-29)20(15-33)28(42)32-10-14-44-30-26(40)24(38)22(36)18(3)46-30/h17-26,29-30,35-40H,4-15H2,1-3H3,(H,31,41)(H,32,42)/t17-,18-,19+,20-,21+,22+,23+,24+,25-,26-,29+,30+/m0/s1.

What are the key properties of (3R,4R)-1-(6-oxoheptyl)-3-N,4-N-bis[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethyl]piperidine-3,4-dicarboxamide?

(3R,4R)-1-(6-oxoheptyl)-3-N,4-N-bis[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethyl]piperidine-3,4-dicarboxamide has a molecular weight of 663.76 g/mol, XLogP of -3.01, 16 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4R)-1-(6-oxoheptyl)-3-N,4-N-bis[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethyl]piperidine-3,4-dicarboxamide is sourced from PubChem (CID 118017125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).