benzyl 4-[[1,3-bis[3-oxo-3-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]propoxy]-2-[[3-oxo-3-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]propoxy]methyl]propan-2-yl]amino]-4-oxobutanoate

About benzyl 4-[[1,3-bis[3-oxo-3-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]propoxy]-2-[[3-oxo-3-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]propoxy]methyl]propan-2-yl]amino]-4-oxobutanoate

benzyl 4-[[1,3-bis[3-oxo-3-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]propoxy]-2-[[3-oxo-3-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]propoxy]methyl]propan-2-yl]amino]-4-oxobutanoate (PubChem CID 135337569) has the molecular formula C48H78N4O27 and a molecular weight of 1143.15 g/mol. Its IUPAC name is benzyl 4-[[1,3-bis[3-oxo-3-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]propoxy]-2-[[3-oxo-3-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]propoxy]methyl]propan-2-yl]amino]-4-oxobutanoate.

Molecular Properties

Compound Name	benzyl 4-[[1,3-bis[3-oxo-3-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]propoxy]-2-[[3-oxo-3-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]propoxy]methyl]propan-2-yl]amino]-4-oxobutanoate
PubChem CID	135337569
Molecular Formula	C48H78N4O27
Molecular Weight	1143.15 g/mol
Exact Mass	1142.49
IUPAC Name	benzyl 4-[[1,3-bis[3-oxo-3-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]propoxy]-2-[[3-oxo-3-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]propoxy]methyl]propan-2-yl]amino]-4-oxobutanoate
SMILES	O=C(CCOCC(COCCC(=O)NCCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)(COCCC(=O)NCCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)NC(=O)CCC(=O)OCc1ccccc1)NCCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O
InChI	InChI=1S/C48H78N4O27/c53-20-28-36(61)39(64)42(67)45(77-28)73-17-11-49-31(56)8-14-70-24-48(52-34(59)6-7-35(60)76-23-27-4-2-1-3-5-27,25-71-15-9-32(57)50-12-18-74-46-43(68)40(65)37(62)29(21-54)78-46)26-72-16-10-33(58)51-13-19-75-47-44(69)41(66)38(63)30(22-55)79-47/h1-5,28-30,36-47,53-55,61-69H,6-26H2,(H,49,56)(H,50,57)(H,51,58)(H,52,59)/t28-,29-,30-,36-,37-,38-,39+,40+,41+,42+,43+,44+,45+,46+,47+/m1/s1
InChIKey	UJZKMBFXEXQRBZ-FBHCEAKVSA-N
XLogP	-8.62
TPSA	468.53 Å²
H-Bond Donors	16
H-Bond Acceptors	27
Rotatable Bonds	36
Heavy Atoms	79
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1143.15
LogP ≤ 5	-8.62
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[[1,3-bis[3-oxo-3-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]propoxy]-2-[[3-oxo-3-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]propoxy]methyl]propan-2-yl]amino]-4-oxobutanoate?

The IUPAC name of benzyl 4-[[1,3-bis[3-oxo-3-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]propoxy]-2-[[3-oxo-3-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]propoxy]methyl]propan-2-yl]amino]-4-oxobutanoate (CID 135337569) is benzyl 4-[[1,3-bis[3-oxo-3-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]propoxy]-2-[[3-oxo-3-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]propoxy]methyl]propan-2-yl]amino]-4-oxobutanoate.

What is the SMILES notation for benzyl 4-[[1,3-bis[3-oxo-3-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]propoxy]-2-[[3-oxo-3-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]propoxy]methyl]propan-2-yl]amino]-4-oxobutanoate?

The canonical SMILES for benzyl 4-[[1,3-bis[3-oxo-3-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]propoxy]-2-[[3-oxo-3-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]propoxy]methyl]propan-2-yl]amino]-4-oxobutanoate is O=C(CCOCC(COCCC(=O)NCCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)(COCCC(=O)NCCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)NC(=O)CCC(=O)OCc1ccccc1)NCCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O.

What is the InChIKey of benzyl 4-[[1,3-bis[3-oxo-3-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]propoxy]-2-[[3-oxo-3-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]propoxy]methyl]propan-2-yl]amino]-4-oxobutanoate?

The InChIKey is UJZKMBFXEXQRBZ-FBHCEAKVSA-N. The full InChI is InChI=1S/C48H78N4O27/c53-20-28-36(61)39(64)42(67)45(77-28)73-17-11-49-31(56)8-14-70-24-48(52-34(59)6-7-35(60)76-23-27-4-2-1-3-5-27,25-71-15-9-32(57)50-12-18-74-46-43(68)40(65)37(62)29(21-54)78-46)26-72-16-10-33(58)51-13-19-75-47-44(69)41(66)38(63)30(22-55)79-47/h1-5,28-30,36-47,53-55,61-69H,6-26H2,(H,49,56)(H,50,57)(H,51,58)(H,52,59)/t28-,29-,30-,36-,37-,38-,39+,40+,41+,42+,43+,44+,45+,46+,47+/m1/s1.

What are the key properties of benzyl 4-[[1,3-bis[3-oxo-3-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]propoxy]-2-[[3-oxo-3-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]propoxy]methyl]propan-2-yl]amino]-4-oxobutanoate?

Where does this data come from?

All data for benzyl 4-[[1,3-bis[3-oxo-3-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]propoxy]-2-[[3-oxo-3-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]propoxy]methyl]propan-2-yl]amino]-4-oxobutanoate is sourced from PubChem (CID 135337569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).