3-[4-[4-[3-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]-2-hydroxypropoxy]-2-hydroxy-4-methylhexoxy]-2-hydroxy-4-methylhexoxy]-2-hydroxypropanoic acid

C32H65NO19 — CID 171850570

IUPAC3-[4-[4-[3-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]-2-hydroxypropoxy]-2-hydroxy-4-methylhexoxy]-2-hydroxy-4-methylhexoxy]-2-hydroxypropanoic acid
SMILESCCC(C)(CC(O)COCC(O)C(=O)O)OCC(O)CC(C)(CC)OCC(O)CN(C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C32H65NO19/c1-5-31(3,7-18(36)14-50-17-25(43)30(48)49)51-15-19(37)8-32(4,6-2)52-16-20(38)9-33(10-21(39)26(44)28(46)23(41)12-34)11-22(40)27(45)29(47)24(42)13-35/h18-29,34-47H,5-17H2,1-4H3,(H,48,49)/t18?,19?,20?,21-,22-,23+,24+,25?,26+,27+,28+,29+,31?,32?/m0/s1
InChIKeyPSCAGOYNORWERH-TZQGYYGOSA-N
MW767.86 g/mol
LogP-6.14
Rot. Bonds31

About 3-[4-[4-[3-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]-2-hydroxypropoxy]-2-hydroxy-4-methylhexoxy]-2-hydroxy-4-methylhexoxy]-2-hydroxypropanoic acid

3-[4-[4-[3-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]-2-hydroxypropoxy]-2-hydroxy-4-methylhexoxy]-2-hydroxy-4-methylhexoxy]-2-hydroxypropanoic acid (PubChem CID 171850570) has the molecular formula C32H65NO19 and a molecular weight of 767.86 g/mol. Its IUPAC name is 3-[4-[4-[3-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]-2-hydroxypropoxy]-2-hydroxy-4-methylhexoxy]-2-hydroxy-4-methylhexoxy]-2-hydroxypropanoic acid.

Molecular Properties

Compound Name3-[4-[4-[3-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]-2-hydroxypropoxy]-2-hydroxy-4-methylhexoxy]-2-hydroxy-4-methylhexoxy]-2-hydroxypropanoic acid
PubChem CID171850570
Molecular FormulaC32H65NO19
Molecular Weight767.86 g/mol
Exact Mass767.42
IUPAC Name3-[4-[4-[3-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]-2-hydroxypropoxy]-2-hydroxy-4-methylhexoxy]-2-hydroxy-4-methylhexoxy]-2-hydroxypropanoic acid
SMILESCCC(C)(CC(O)COCC(O)C(=O)O)OCC(O)CC(C)(CC)OCC(O)CN(C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C32H65NO19/c1-5-31(3,7-18(36)14-50-17-25(43)30(48)49)51-15-19(37)8-32(4,6-2)52-16-20(38)9-33(10-21(39)26(44)28(46)23(41)12-34)11-22(40)27(45)29(47)24(42)13-35/h18-29,34-47H,5-17H2,1-4H3,(H,48,49)/t18?,19?,20?,21-,22-,23+,24+,25?,26+,27+,28+,29+,31?,32?/m0/s1
InChIKeyPSCAGOYNORWERH-TZQGYYGOSA-N
XLogP-6.14
TPSA351.45 Ų
H-Bond Donors15
H-Bond Acceptors19
Rotatable Bonds31
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500767.86
LogP ≤ 5-6.14
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1019

Analyze 3-[4-[4-[3-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]-2-hydroxypropoxy]-2-hydroxy-4-methylhexoxy]-2-hydroxy-4-methylhexoxy]-2-hydroxypropanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

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Related Compounds

3-[4-[4-[3-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]-2-hydroxypropoxy]-2-hydroxypentoxy]-2-hydroxypentoxy]-2-hydroxypropanoic acid
CID 175637402
1-[[3-[3-[3-[3-[3-[3-[3-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropyl]-methylamino]propan-2-one
CID 175633672
2-hydroxy-3-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexoxy]propanoic acid
CID 57194035
N-[2-[bis(2,3,4,6-tetrahydroxyhexyl)amino]ethyl]formamide;2-hydroxy-3-[2-hydroxy-3-(2-hydroxy-4-methylpentoxy)-3-methylpentoxy]propanoic acid;propane-1,2-diol
CID 171850592
2-[carboxymethyl(2,3,4,5,6-pentahydroxyhexyl)amino]acetic acid
CID 4083060
[4-[3-(2,3-dihydroxypropoxy)-2-hydroxy-3-methylpentoxy]-2-hydroxy-4-methylhexyl] dodecanoate
CID 155262855
[3-[3-[3-[[3-[3-[3-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]carbonylamino]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropyl] N-[2-[[(2R)-4-[2-[[3-[3-[3-[[3-[3-[3-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]carbonylamino]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]carbonylamino]ethylamino]-2-(methylamino)-4-oxobutanoyl]amino]ethyl]carbamate
CID 175634079
2-aminopropanoic acid;hexane-1,2,3,4,5,6-hexol
CID 174331247
[3-[3-[3-[3-[3-[3-[bis(2,3,4,6-tetrahydroxyhexyl)amino]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropyl] N-(2-aminoethyl)carbamate;ethane
CID 177177420
(2S,3S)-2-amino-3-methylpentanoic acid;(2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol
CID 86617048
(2R,3R,4R,5S)-6-[octadecyl-[6-[octadecyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]hexyl]amino]hexane-1,2,3,4,5-pentol
CID 101236123
tert-butyl N-methyl-N-(2,3,4,5,6-pentahydroxyhexyl)carbamate
CID 13034825

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-[3-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]-2-hydroxypropoxy]-2-hydroxy-4-methylhexoxy]-2-hydroxy-4-methylhexoxy]-2-hydroxypropanoic acid?
The IUPAC name of 3-[4-[4-[3-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]-2-hydroxypropoxy]-2-hydroxy-4-methylhexoxy]-2-hydroxy-4-methylhexoxy]-2-hydroxypropanoic acid (CID 171850570) is 3-[4-[4-[3-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]-2-hydroxypropoxy]-2-hydroxy-4-methylhexoxy]-2-hydroxy-4-methylhexoxy]-2-hydroxypropanoic acid.
What is the SMILES notation for 3-[4-[4-[3-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]-2-hydroxypropoxy]-2-hydroxy-4-methylhexoxy]-2-hydroxy-4-methylhexoxy]-2-hydroxypropanoic acid?
The canonical SMILES for 3-[4-[4-[3-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]-2-hydroxypropoxy]-2-hydroxy-4-methylhexoxy]-2-hydroxy-4-methylhexoxy]-2-hydroxypropanoic acid is CCC(C)(CC(O)COCC(O)C(=O)O)OCC(O)CC(C)(CC)OCC(O)CN(C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.
What is the InChIKey of 3-[4-[4-[3-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]-2-hydroxypropoxy]-2-hydroxy-4-methylhexoxy]-2-hydroxy-4-methylhexoxy]-2-hydroxypropanoic acid?
The InChIKey is PSCAGOYNORWERH-TZQGYYGOSA-N. The full InChI is InChI=1S/C32H65NO19/c1-5-31(3,7-18(36)14-50-17-25(43)30(48)49)51-15-19(37)8-32(4,6-2)52-16-20(38)9-33(10-21(39)26(44)28(46)23(41)12-34)11-22(40)27(45)29(47)24(42)13-35/h18-29,34-47H,5-17H2,1-4H3,(H,48,49)/t18?,19?,20?,21-,22-,23+,24+,25?,26+,27+,28+,29+,31?,32?/m0/s1.
What are the key properties of 3-[4-[4-[3-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]-2-hydroxypropoxy]-2-hydroxy-4-methylhexoxy]-2-hydroxy-4-methylhexoxy]-2-hydroxypropanoic acid?
3-[4-[4-[3-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]-2-hydroxypropoxy]-2-hydroxy-4-methylhexoxy]-2-hydroxy-4-methylhexoxy]-2-hydroxypropanoic acid has a molecular weight of 767.86 g/mol, XLogP of -6.14, 31 rotatable bonds, 15 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-[3-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]-2-hydroxypropoxy]-2-hydroxy-4-methylhexoxy]-2-hydroxy-4-methylhexoxy]-2-hydroxypropanoic acid is sourced from PubChem (CID 171850570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).