N-ethyl-N',N'-bis[3-oxo-3-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]propyl]hexanediamide

C150H270N20O70 — CID 159658387

About N-ethyl-N',N'-bis[3-oxo-3-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]propyl]hexanediamide

N-ethyl-N',N'-bis[3-oxo-3-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]propyl]hexanediamide (PubChem CID 159658387) has the molecular formula C150H270N20O70 and a molecular weight of 3473.88 g/mol. Its IUPAC name is N-ethyl-N',N'-bis[3-oxo-3-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]propyl]hexanediamide.

Molecular Properties

• Compound Name: N-ethyl-N',N'-bis[3-oxo-3-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]propyl]hexanediamide
• PubChem CID: 159658387
• Molecular Formula: C150H270N20O70
• Molecular Weight: 3473.88 g/mol
• Exact Mass: 3471.82
• IUPAC Name: N-ethyl-N',N'-bis[3-oxo-3-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]propyl]hexanediamide
• SMILES: CCNC(=O)CCCCC(=O)N(CCC(=O)NCCO[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O)CCC(=O)NCCO[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O.CCNC(=O)CCCCC(=O)N(CCC(=O)NCCO[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O)CCC(=O)NCCO[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O.CCNC(=O)CCCCC(=O)N(CCC(=O)NCCO[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O)CCC(=O)NCCO[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O.CCNC(=O)CCCCC(=O)N(CCC(=O)NCCO[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O)CCC(=O)NCCO[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O.CCNC(=O)CCCCC(=O)N(CCC(=O)NCCO[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O)CCC(=O)NCCO[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O
• InChI: InChI=1S/5C30H54N4O14/c5*1-4-31-19(35)7-5-6-8-22(38)34(13-9-20(36)32-11-15-45-29-27(43)25(41)23(39)17(2)47-29)14-10-21(37)33-12-16-46-30-28(44)26(42)24(40)18(3)48-30/h5*17-18,23-30,39-44H,4-16H2,1-3H3,(H,31,35)(H,32,36)(H,33,37)/t5*17-,18-,23+,24+,25+,26+,27-,28-,29+,30+/m00000/s1
• InChIKey: MSLUIIBBIQOJHM-LLHCSRQSSA-N
• XLogP: -18.94
• TPSA: 1329.55 Ų
• H-Bond Donors: 45
• H-Bond Acceptors: 70
• Rotatable Bonds: 100
• Heavy Atoms: 240
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3473.88
LogP ≤ 5	-18.94
H-Bond Donors ≤ 5	45
H-Bond Acceptors ≤ 10	70

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N',N'-bis[3-oxo-3-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]propyl]hexanediamide?

The IUPAC name of N-ethyl-N',N'-bis[3-oxo-3-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]propyl]hexanediamide (CID 159658387) is N-ethyl-N',N'-bis[3-oxo-3-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]propyl]hexanediamide.

What is the SMILES notation for N-ethyl-N',N'-bis[3-oxo-3-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]propyl]hexanediamide?

The canonical SMILES for N-ethyl-N',N'-bis[3-oxo-3-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]propyl]hexanediamide is CCNC(=O)CCCCC(=O)N(CCC(=O)NCCO[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O)CCC(=O)NCCO[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O.CCNC(=O)CCCCC(=O)N(CCC(=O)NCCO[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O)CCC(=O)NCCO[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O.CCNC(=O)CCCCC(=O)N(CCC(=O)NCCO[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O)CCC(=O)NCCO[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O.CCNC(=O)CCCCC(=O)N(CCC(=O)NCCO[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O)CCC(=O)NCCO[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O.CCNC(=O)CCCCC(=O)N(CCC(=O)NCCO[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O)CCC(=O)NCCO[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O.

What is the InChIKey of N-ethyl-N',N'-bis[3-oxo-3-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]propyl]hexanediamide?

The InChIKey is MSLUIIBBIQOJHM-LLHCSRQSSA-N. The full InChI is InChI=1S/5C30H54N4O14/c5*1-4-31-19(35)7-5-6-8-22(38)34(13-9-20(36)32-11-15-45-29-27(43)25(41)23(39)17(2)47-29)14-10-21(37)33-12-16-46-30-28(44)26(42)24(40)18(3)48-30/h5*17-18,23-30,39-44H,4-16H2,1-3H3,(H,31,35)(H,32,36)(H,33,37)/t5*17-,18-,23+,24+,25+,26+,27-,28-,29+,30+/m00000/s1.

What are the key properties of N-ethyl-N',N'-bis[3-oxo-3-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]propyl]hexanediamide?

N-ethyl-N',N'-bis[3-oxo-3-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]propyl]hexanediamide has a molecular weight of 3473.88 g/mol, XLogP of -18.94, 100 rotatable bonds, 45 hydrogen bond donors, and 70 hydrogen bond acceptors.

Where does this data come from?

All data for N-ethyl-N',N'-bis[3-oxo-3-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]propyl]hexanediamide is sourced from PubChem (CID 159658387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).