2-[[2-[bis[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]amino]-2-oxoethyl]-[2-oxo-2-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]ethyl]amino]acetamide

C30H54N4O20 — CID 146478204

About 2-[[2-[bis[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]amino]-2-oxoethyl]-[2-oxo-2-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]ethyl]amino]acetamide

2-[[2-[bis[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]amino]-2-oxoethyl]-[2-oxo-2-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]ethyl]amino]acetamide (PubChem CID 146478204) has the molecular formula C30H54N4O20 and a molecular weight of 790.77 g/mol. Its IUPAC name is 2-[[2-[bis[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]amino]-2-oxoethyl]-[2-oxo-2-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]ethyl]amino]acetamide.

Molecular Properties

• Compound Name: 2-[[2-[bis[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]amino]-2-oxoethyl]-[2-oxo-2-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]ethyl]amino]acetamide
• PubChem CID: 146478204
• Molecular Formula: C30H54N4O20
• Molecular Weight: 790.77 g/mol
• Exact Mass: 790.33
• IUPAC Name: 2-[[2-[bis[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]amino]-2-oxoethyl]-[2-oxo-2-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]ethyl]amino]acetamide
• SMILES: C[C@@H]1O[C@@H](OCCNC(=O)CN(CC(N)=O)CC(=O)N(CCO[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)CCO[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O
• InChI: InChI=1S/C30H54N4O20/c1-13-19(40)22(43)25(46)28(52-13)49-5-2-32-17(38)9-33(8-16(31)37)10-18(39)34(3-6-50-29-26(47)23(44)20(41)14(11-35)53-29)4-7-51-30-27(48)24(45)21(42)15(12-36)54-30/h13-15,19-30,35-36,40-48H,2-12H2,1H3,(H2,31,37)(H,32,38)/t13-,14+,15+,19+,20+,21+,22+,23-,24-,25-,26-,27-,28+,29-,30-/m0/s1
• InChIKey: OIFLVGBMCIIMGE-WTJJUBSZSA-N
• XLogP: -9.80
• TPSA: 373.65 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 21
• Rotatable Bonds: 20
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	790.77
LogP ≤ 5	-9.80
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[bis[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]amino]-2-oxoethyl]-[2-oxo-2-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]ethyl]amino]acetamide?

The IUPAC name of 2-[[2-[bis[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]amino]-2-oxoethyl]-[2-oxo-2-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]ethyl]amino]acetamide (CID 146478204) is 2-[[2-[bis[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]amino]-2-oxoethyl]-[2-oxo-2-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]ethyl]amino]acetamide.

What is the SMILES notation for 2-[[2-[bis[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]amino]-2-oxoethyl]-[2-oxo-2-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]ethyl]amino]acetamide?

The canonical SMILES for 2-[[2-[bis[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]amino]-2-oxoethyl]-[2-oxo-2-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]ethyl]amino]acetamide is C[C@@H]1O[C@@H](OCCNC(=O)CN(CC(N)=O)CC(=O)N(CCO[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)CCO[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O.

What is the InChIKey of 2-[[2-[bis[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]amino]-2-oxoethyl]-[2-oxo-2-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]ethyl]amino]acetamide?

The InChIKey is OIFLVGBMCIIMGE-WTJJUBSZSA-N. The full InChI is InChI=1S/C30H54N4O20/c1-13-19(40)22(43)25(46)28(52-13)49-5-2-32-17(38)9-33(8-16(31)37)10-18(39)34(3-6-50-29-26(47)23(44)20(41)14(11-35)53-29)4-7-51-30-27(48)24(45)21(42)15(12-36)54-30/h13-15,19-30,35-36,40-48H,2-12H2,1H3,(H2,31,37)(H,32,38)/t13-,14+,15+,19+,20+,21+,22+,23-,24-,25-,26-,27-,28+,29-,30-/m0/s1.

What are the key properties of 2-[[2-[bis[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]amino]-2-oxoethyl]-[2-oxo-2-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]ethyl]amino]acetamide?

2-[[2-[bis[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]amino]-2-oxoethyl]-[2-oxo-2-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]ethyl]amino]acetamide has a molecular weight of 790.77 g/mol, XLogP of -9.80, 20 rotatable bonds, 13 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[bis[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]amino]-2-oxoethyl]-[2-oxo-2-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]ethyl]amino]acetamide is sourced from PubChem (CID 146478204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).