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

C28H57NO19 — CID 175637402

IUPAC3-[4-[4-[3-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]-2-hydroxypropoxy]-2-hydroxypentoxy]-2-hydroxypentoxy]-2-hydroxypropanoic acid
SMILESCC(CC(O)COCC(O)C(=O)O)OCC(O)CC(C)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/C28H57NO19/c1-14(3-16(32)10-46-13-23(39)28(44)45)47-11-17(33)4-15(2)48-12-18(34)5-29(6-19(35)24(40)26(42)21(37)8-30)7-20(36)25(41)27(43)22(38)9-31/h14-27,30-43H,3-13H2,1-2H3,(H,44,45)/t14?,15?,16?,17?,18?,19-,20-,21+,22+,23?,24+,25+,26+,27+/m0/s1
InChIKeyIFTBTQLJHYHARR-JAIIYMROSA-N
MW711.75 g/mol
LogP-7.70
Rot. Bonds29

About 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

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 (PubChem CID 175637402) has the molecular formula C28H57NO19 and a molecular weight of 711.75 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-hydroxypentoxy]-2-hydroxypentoxy]-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-hydroxypentoxy]-2-hydroxypentoxy]-2-hydroxypropanoic acid
PubChem CID175637402
Molecular FormulaC28H57NO19
Molecular Weight711.75 g/mol
Exact Mass711.35
IUPAC Name3-[4-[4-[3-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]-2-hydroxypropoxy]-2-hydroxypentoxy]-2-hydroxypentoxy]-2-hydroxypropanoic acid
SMILESCC(CC(O)COCC(O)C(=O)O)OCC(O)CC(C)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/C28H57NO19/c1-14(3-16(32)10-46-13-23(39)28(44)45)47-11-17(33)4-15(2)48-12-18(34)5-29(6-19(35)24(40)26(42)21(37)8-30)7-20(36)25(41)27(43)22(38)9-31/h14-27,30-43H,3-13H2,1-2H3,(H,44,45)/t14?,15?,16?,17?,18?,19-,20-,21+,22+,23?,24+,25+,26+,27+/m0/s1
InChIKeyIFTBTQLJHYHARR-JAIIYMROSA-N
XLogP-7.70
TPSA351.45 Ų
H-Bond Donors15
H-Bond Acceptors19
Rotatable Bonds29
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500711.75
LogP ≤ 5-7.70
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-hydroxypentoxy]-2-hydroxypentoxy]-2-hydroxypropanoic acid with MolForge

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

Launch Full Analysis

Related Compounds

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
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
2-[carboxymethyl(2,3,4,5,6-pentahydroxyhexyl)amino]acetic acid
CID 4083060
[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
6-(dimethylamino)hexane-1,2,3,4,5-pentol;ethane
CID 171505184
[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
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
acetic acid;(2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol
CID 155668282
3-(4-hydroxypentan-2-yloxy)propane-1,2-diol
CID 126566671
2-[4-[3-[[3-[4,7-bis(carboxymethyl)-10-(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]-2-hydroxypropyl]-(2,3,4,5,6-pentahydroxyhexyl)amino]-2-hydroxypropyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 129231895

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-hydroxypentoxy]-2-hydroxypentoxy]-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-hydroxypentoxy]-2-hydroxypentoxy]-2-hydroxypropanoic acid (CID 175637402) is 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.
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-hydroxypentoxy]-2-hydroxypentoxy]-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-hydroxypentoxy]-2-hydroxypentoxy]-2-hydroxypropanoic acid is CC(CC(O)COCC(O)C(=O)O)OCC(O)CC(C)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-hydroxypentoxy]-2-hydroxypentoxy]-2-hydroxypropanoic acid?
The InChIKey is IFTBTQLJHYHARR-JAIIYMROSA-N. The full InChI is InChI=1S/C28H57NO19/c1-14(3-16(32)10-46-13-23(39)28(44)45)47-11-17(33)4-15(2)48-12-18(34)5-29(6-19(35)24(40)26(42)21(37)8-30)7-20(36)25(41)27(43)22(38)9-31/h14-27,30-43H,3-13H2,1-2H3,(H,44,45)/t14?,15?,16?,17?,18?,19-,20-,21+,22+,23?,24+,25+,26+,27+/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-hydroxypentoxy]-2-hydroxypentoxy]-2-hydroxypropanoic acid?
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 has a molecular weight of 711.75 g/mol, XLogP of -7.70, 29 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-hydroxypentoxy]-2-hydroxypentoxy]-2-hydroxypropanoic acid is sourced from PubChem (CID 175637402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).