(2R,3R,4R)-2-[[2-[(1R,2R,3R)-1-carboxy-1,2,3,4-tetrahydroxybutyl]-2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]hydrazinyl]-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-2,3,4,5-tetrahydroxypentanoic acid

C22H41N3O22 — CID 67841250

IUPAC(2R,3R,4R)-2-[[2-[(1R,2R,3R)-1-carboxy-1,2,3,4-tetrahydroxybutyl]-2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]hydrazinyl]-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-2,3,4,5-tetrahydroxypentanoic acid
SMILESO=C(O)[C@](O)([C@H](O)[C@H](O)CO)N(NN(C1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@](O)(C(=O)O)[C@H](O)[C@H](O)CO)C1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C22H41N3O22/c26-1-5(30)15(38)21(44,19(40)41)24(17-13(36)11(34)9(32)7(3-28)46-17)23-25(22(45,20(42)43)16(39)6(31)2-27)18-14(37)12(35)10(33)8(4-29)47-18/h5-18,23,26-39,44-45H,1-4H2,(H,40,41)(H,42,43)/t5-,6-,7-,8-,9-,10-,11+,12+,13-,14-,15-,16-,17?,18?,21-,22-/m1/s1
InChIKeyUPONJJGGVBWIFU-PXEHBKIPSA-N
MW699.57 g/mol
LogP-12.42
Rot. Bonds16

About (2R,3R,4R)-2-[[2-[(1R,2R,3R)-1-carboxy-1,2,3,4-tetrahydroxybutyl]-2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]hydrazinyl]-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-2,3,4,5-tetrahydroxypentanoic acid

(2R,3R,4R)-2-[[2-[(1R,2R,3R)-1-carboxy-1,2,3,4-tetrahydroxybutyl]-2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]hydrazinyl]-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-2,3,4,5-tetrahydroxypentanoic acid (PubChem CID 67841250) has the molecular formula C22H41N3O22 and a molecular weight of 699.57 g/mol. Its IUPAC name is (2R,3R,4R)-2-[[2-[(1R,2R,3R)-1-carboxy-1,2,3,4-tetrahydroxybutyl]-2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]hydrazinyl]-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-2,3,4,5-tetrahydroxypentanoic acid.

Molecular Properties

Compound Name(2R,3R,4R)-2-[[2-[(1R,2R,3R)-1-carboxy-1,2,3,4-tetrahydroxybutyl]-2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]hydrazinyl]-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-2,3,4,5-tetrahydroxypentanoic acid
PubChem CID67841250
Molecular FormulaC22H41N3O22
Molecular Weight699.57 g/mol
Exact Mass699.22
IUPAC Name(2R,3R,4R)-2-[[2-[(1R,2R,3R)-1-carboxy-1,2,3,4-tetrahydroxybutyl]-2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]hydrazinyl]-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-2,3,4,5-tetrahydroxypentanoic acid
SMILESO=C(O)[C@](O)([C@H](O)[C@H](O)CO)N(NN(C1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@](O)(C(=O)O)[C@H](O)[C@H](O)CO)C1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C22H41N3O22/c26-1-5(30)15(38)21(44,19(40)41)24(17-13(36)11(34)9(32)7(3-28)46-17)23-25(22(45,20(42)43)16(39)6(31)2-27)18-14(37)12(35)10(33)8(4-29)47-18/h5-18,23,26-39,44-45H,1-4H2,(H,40,41)(H,42,43)/t5-,6-,7-,8-,9-,10-,11+,12+,13-,14-,15-,16-,17?,18?,21-,22-/m1/s1
InChIKeyUPONJJGGVBWIFU-PXEHBKIPSA-N
XLogP-12.42
TPSA435.25 Ų
H-Bond Donors19
H-Bond Acceptors23
Rotatable Bonds16
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500699.57
LogP ≤ 5-12.42
H-Bond Donors ≤ 519
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R)-2-[[2-[(1R,2R,3R)-1-carboxy-1,2,3,4-tetrahydroxybutyl]-2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]hydrazinyl]-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-2,3,4,5-tetrahydroxypentanoic acid?
The IUPAC name of (2R,3R,4R)-2-[[2-[(1R,2R,3R)-1-carboxy-1,2,3,4-tetrahydroxybutyl]-2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]hydrazinyl]-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-2,3,4,5-tetrahydroxypentanoic acid (CID 67841250) is (2R,3R,4R)-2-[[2-[(1R,2R,3R)-1-carboxy-1,2,3,4-tetrahydroxybutyl]-2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]hydrazinyl]-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-2,3,4,5-tetrahydroxypentanoic acid.
What is the SMILES notation for (2R,3R,4R)-2-[[2-[(1R,2R,3R)-1-carboxy-1,2,3,4-tetrahydroxybutyl]-2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]hydrazinyl]-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-2,3,4,5-tetrahydroxypentanoic acid?
The canonical SMILES for (2R,3R,4R)-2-[[2-[(1R,2R,3R)-1-carboxy-1,2,3,4-tetrahydroxybutyl]-2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]hydrazinyl]-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-2,3,4,5-tetrahydroxypentanoic acid is O=C(O)[C@](O)([C@H](O)[C@H](O)CO)N(NN(C1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@](O)(C(=O)O)[C@H](O)[C@H](O)CO)C1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of (2R,3R,4R)-2-[[2-[(1R,2R,3R)-1-carboxy-1,2,3,4-tetrahydroxybutyl]-2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]hydrazinyl]-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-2,3,4,5-tetrahydroxypentanoic acid?
The InChIKey is UPONJJGGVBWIFU-PXEHBKIPSA-N. The full InChI is InChI=1S/C22H41N3O22/c26-1-5(30)15(38)21(44,19(40)41)24(17-13(36)11(34)9(32)7(3-28)46-17)23-25(22(45,20(42)43)16(39)6(31)2-27)18-14(37)12(35)10(33)8(4-29)47-18/h5-18,23,26-39,44-45H,1-4H2,(H,40,41)(H,42,43)/t5-,6-,7-,8-,9-,10-,11+,12+,13-,14-,15-,16-,17?,18?,21-,22-/m1/s1.
What are the key properties of (2R,3R,4R)-2-[[2-[(1R,2R,3R)-1-carboxy-1,2,3,4-tetrahydroxybutyl]-2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]hydrazinyl]-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-2,3,4,5-tetrahydroxypentanoic acid?
(2R,3R,4R)-2-[[2-[(1R,2R,3R)-1-carboxy-1,2,3,4-tetrahydroxybutyl]-2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]hydrazinyl]-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-2,3,4,5-tetrahydroxypentanoic acid has a molecular weight of 699.57 g/mol, XLogP of -12.42, 16 rotatable bonds, 19 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R)-2-[[2-[(1R,2R,3R)-1-carboxy-1,2,3,4-tetrahydroxybutyl]-2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]hydrazinyl]-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-2,3,4,5-tetrahydroxypentanoic acid is sourced from PubChem (CID 67841250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).