3-[4-[4-(4-aminobutyl)phenyl]phenyl]propyl 3-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]-[(2R,3R,4S,5R)-2,4,5,6-tetrahydroxy-3-methylhexyl]amino]propanoate

C35H56N2O11 — CID 169109847

IUPAC3-[4-[4-(4-aminobutyl)phenyl]phenyl]propyl 3-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]-[(2R,3R,4S,5R)-2,4,5,6-tetrahydroxy-3-methylhexyl]amino]propanoate
SMILESC[C@@H]([C@H](O)[C@H](O)CO)[C@@H](O)CN(CCC(=O)OCCCc1ccc(-c2ccc(CCCCN)cc2)cc1)C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C35H56N2O11/c1-23(33(45)30(42)21-38)28(40)19-37(20-29(41)34(46)35(47)31(43)22-39)17-15-32(44)48-18-4-6-25-9-13-27(14-10-25)26-11-7-24(8-12-26)5-2-3-16-36/h7-14,23,28-31,33-35,38-43,45-47H,2-6,15-22,36H2,1H3/t23-,28+,29+,30-,31-,33+,34-,35-/m1/s1
InChIKeyGZAHCLZNYRTYOM-BJCDVFBSSA-N
MW680.84 g/mol
LogP-1.05
Rot. Bonds24

About 3-[4-[4-(4-aminobutyl)phenyl]phenyl]propyl 3-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]-[(2R,3R,4S,5R)-2,4,5,6-tetrahydroxy-3-methylhexyl]amino]propanoate

3-[4-[4-(4-aminobutyl)phenyl]phenyl]propyl 3-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]-[(2R,3R,4S,5R)-2,4,5,6-tetrahydroxy-3-methylhexyl]amino]propanoate (PubChem CID 169109847) has the molecular formula C35H56N2O11 and a molecular weight of 680.84 g/mol. Its IUPAC name is 3-[4-[4-(4-aminobutyl)phenyl]phenyl]propyl 3-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]-[(2R,3R,4S,5R)-2,4,5,6-tetrahydroxy-3-methylhexyl]amino]propanoate.

Molecular Properties

Compound Name3-[4-[4-(4-aminobutyl)phenyl]phenyl]propyl 3-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]-[(2R,3R,4S,5R)-2,4,5,6-tetrahydroxy-3-methylhexyl]amino]propanoate
PubChem CID169109847
Molecular FormulaC35H56N2O11
Molecular Weight680.84 g/mol
Exact Mass680.39
IUPAC Name3-[4-[4-(4-aminobutyl)phenyl]phenyl]propyl 3-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]-[(2R,3R,4S,5R)-2,4,5,6-tetrahydroxy-3-methylhexyl]amino]propanoate
SMILESC[C@@H]([C@H](O)[C@H](O)CO)[C@@H](O)CN(CCC(=O)OCCCc1ccc(-c2ccc(CCCCN)cc2)cc1)C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C35H56N2O11/c1-23(33(45)30(42)21-38)28(40)19-37(20-29(41)34(46)35(47)31(43)22-39)17-15-32(44)48-18-4-6-25-9-13-27(14-10-25)26-11-7-24(8-12-26)5-2-3-16-36/h7-14,23,28-31,33-35,38-43,45-47H,2-6,15-22,36H2,1H3/t23-,28+,29+,30-,31-,33+,34-,35-/m1/s1
InChIKeyGZAHCLZNYRTYOM-BJCDVFBSSA-N
XLogP-1.05
TPSA237.63 Ų
H-Bond Donors10
H-Bond Acceptors13
Rotatable Bonds24
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500680.84
LogP ≤ 5-1.05
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 3-[4-[4-(4-aminobutyl)phenyl]phenyl]propyl 3-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]-[(2R,3R,4S,5R)-2,4,5,6-tetrahydroxy-3-methylhexyl]amino]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-(4-aminobutyl)phenyl]phenyl]propyl 3-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]-[(2R,3R,4S,5R)-2,4,5,6-tetrahydroxy-3-methylhexyl]amino]propanoate?
The IUPAC name of 3-[4-[4-(4-aminobutyl)phenyl]phenyl]propyl 3-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]-[(2R,3R,4S,5R)-2,4,5,6-tetrahydroxy-3-methylhexyl]amino]propanoate (CID 169109847) is 3-[4-[4-(4-aminobutyl)phenyl]phenyl]propyl 3-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]-[(2R,3R,4S,5R)-2,4,5,6-tetrahydroxy-3-methylhexyl]amino]propanoate.
What is the SMILES notation for 3-[4-[4-(4-aminobutyl)phenyl]phenyl]propyl 3-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]-[(2R,3R,4S,5R)-2,4,5,6-tetrahydroxy-3-methylhexyl]amino]propanoate?
The canonical SMILES for 3-[4-[4-(4-aminobutyl)phenyl]phenyl]propyl 3-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]-[(2R,3R,4S,5R)-2,4,5,6-tetrahydroxy-3-methylhexyl]amino]propanoate is C[C@@H]([C@H](O)[C@H](O)CO)[C@@H](O)CN(CCC(=O)OCCCc1ccc(-c2ccc(CCCCN)cc2)cc1)C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.
What is the InChIKey of 3-[4-[4-(4-aminobutyl)phenyl]phenyl]propyl 3-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]-[(2R,3R,4S,5R)-2,4,5,6-tetrahydroxy-3-methylhexyl]amino]propanoate?
The InChIKey is GZAHCLZNYRTYOM-BJCDVFBSSA-N. The full InChI is InChI=1S/C35H56N2O11/c1-23(33(45)30(42)21-38)28(40)19-37(20-29(41)34(46)35(47)31(43)22-39)17-15-32(44)48-18-4-6-25-9-13-27(14-10-25)26-11-7-24(8-12-26)5-2-3-16-36/h7-14,23,28-31,33-35,38-43,45-47H,2-6,15-22,36H2,1H3/t23-,28+,29+,30-,31-,33+,34-,35-/m1/s1.
What are the key properties of 3-[4-[4-(4-aminobutyl)phenyl]phenyl]propyl 3-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]-[(2R,3R,4S,5R)-2,4,5,6-tetrahydroxy-3-methylhexyl]amino]propanoate?
3-[4-[4-(4-aminobutyl)phenyl]phenyl]propyl 3-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]-[(2R,3R,4S,5R)-2,4,5,6-tetrahydroxy-3-methylhexyl]amino]propanoate has a molecular weight of 680.84 g/mol, XLogP of -1.05, 24 rotatable bonds, 10 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-(4-aminobutyl)phenyl]phenyl]propyl 3-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]-[(2R,3R,4S,5R)-2,4,5,6-tetrahydroxy-3-methylhexyl]amino]propanoate is sourced from PubChem (CID 169109847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).