(3R,4R)-1-[6-(ethylamino)-6-oxohexanoyl]-3-[4-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxybutanoyl]-N-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethyl]piperidine-4-carboxamide

C32H55N3O14 — CID 161274922

About (3R,4R)-1-[6-(ethylamino)-6-oxohexanoyl]-3-[4-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxybutanoyl]-N-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethyl]piperidine-4-carboxamide

(3R,4R)-1-[6-(ethylamino)-6-oxohexanoyl]-3-[4-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxybutanoyl]-N-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethyl]piperidine-4-carboxamide (PubChem CID 161274922) has the molecular formula C32H55N3O14 and a molecular weight of 705.80 g/mol. Its IUPAC name is (3R,4R)-1-[6-(ethylamino)-6-oxohexanoyl]-3-[4-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxybutanoyl]-N-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethyl]piperidine-4-carboxamide.

Molecular Properties

• Compound Name: (3R,4R)-1-[6-(ethylamino)-6-oxohexanoyl]-3-[4-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxybutanoyl]-N-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethyl]piperidine-4-carboxamide
• PubChem CID: 161274922
• Molecular Formula: C32H55N3O14
• Molecular Weight: 705.80 g/mol
• Exact Mass: 705.37
• IUPAC Name: (3R,4R)-1-[6-(ethylamino)-6-oxohexanoyl]-3-[4-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxybutanoyl]-N-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethyl]piperidine-4-carboxamide
• SMILES: CCNC(=O)CCCCC(=O)N1CC[C@@H](C(=O)NCCO[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](C(=O)CCCO[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)C1
• InChI: InChI=1S/C32H55N3O14/c1-4-33-22(37)9-5-6-10-23(38)35-13-11-19(30(45)34-12-15-47-32-29(44)27(42)25(40)18(3)49-32)20(16-35)21(36)8-7-14-46-31-28(43)26(41)24(39)17(2)48-31/h17-20,24-29,31-32,39-44H,4-16H2,1-3H3,(H,33,37)(H,34,45)/t17-,18-,19+,20-,24+,25+,26+,27+,28-,29-,31+,32+/m0/s1
• InChIKey: RGTPZZNWIIWAKR-ITCWYUEVSA-N
• XLogP: -2.70
• TPSA: 253.88 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 14
• Rotatable Bonds: 17
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	705.80
LogP ≤ 5	-2.70
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-(ethylamino)-6-oxohexanoyl]-3-[4-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxybutanoyl]-N-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethyl]piperidine-4-carboxamide?

The IUPAC name of (3R,4R)-1-[6-(ethylamino)-6-oxohexanoyl]-3-[4-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxybutanoyl]-N-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethyl]piperidine-4-carboxamide (CID 161274922) is (3R,4R)-1-[6-(ethylamino)-6-oxohexanoyl]-3-[4-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxybutanoyl]-N-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethyl]piperidine-4-carboxamide.

What is the SMILES notation for (3R,4R)-1-[6-(ethylamino)-6-oxohexanoyl]-3-[4-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxybutanoyl]-N-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethyl]piperidine-4-carboxamide?

The canonical SMILES for (3R,4R)-1-[6-(ethylamino)-6-oxohexanoyl]-3-[4-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxybutanoyl]-N-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethyl]piperidine-4-carboxamide is CCNC(=O)CCCCC(=O)N1CC[C@@H](C(=O)NCCO[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](C(=O)CCCO[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-(ethylamino)-6-oxohexanoyl]-3-[4-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxybutanoyl]-N-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethyl]piperidine-4-carboxamide?

The InChIKey is RGTPZZNWIIWAKR-ITCWYUEVSA-N. The full InChI is InChI=1S/C32H55N3O14/c1-4-33-22(37)9-5-6-10-23(38)35-13-11-19(30(45)34-12-15-47-32-29(44)27(42)25(40)18(3)49-32)20(16-35)21(36)8-7-14-46-31-28(43)26(41)24(39)17(2)48-31/h17-20,24-29,31-32,39-44H,4-16H2,1-3H3,(H,33,37)(H,34,45)/t17-,18-,19+,20-,24+,25+,26+,27+,28-,29-,31+,32+/m0/s1.

What are the key properties of (3R,4R)-1-[6-(ethylamino)-6-oxohexanoyl]-3-[4-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxybutanoyl]-N-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethyl]piperidine-4-carboxamide?

(3R,4R)-1-[6-(ethylamino)-6-oxohexanoyl]-3-[4-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxybutanoyl]-N-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethyl]piperidine-4-carboxamide has a molecular weight of 705.80 g/mol, XLogP of -2.70, 17 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4R)-1-[6-(ethylamino)-6-oxohexanoyl]-3-[4-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxybutanoyl]-N-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethyl]piperidine-4-carboxamide is sourced from PubChem (CID 161274922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).