5-[[(2S)-3,6-dihydroxy-1-oxo-1-[[(2S,3S,4R,5S,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methylamino]hexan-2-yl]amino]-5-oxopentanoic acid

C17H30N2O11 — CID 10622864

IUPAC5-[[(2S)-3,6-dihydroxy-1-oxo-1-[[(2S,3S,4R,5S,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methylamino]hexan-2-yl]amino]-5-oxopentanoic acid
SMILESO=C(O)CCCC(=O)N[C@H](C(=O)NC[C@@H]1O[C@@H](O)[C@@H](O)[C@H](O)[C@@H]1O)C(O)CCCO
InChIInChI=1S/C17H30N2O11/c20-6-2-3-8(21)12(19-10(22)4-1-5-11(23)24)16(28)18-7-9-13(25)14(26)15(27)17(29)30-9/h8-9,12-15,17,20-21,25-27,29H,1-7H2,(H,18,28)(H,19,22)(H,23,24)/t8?,9-,12-,13+,14+,15-,17+/m0/s1
InChIKeyBHEMNJWSYASCFH-GJBAEHSHSA-N
MW438.43 g/mol
LogP-4.22
Rot. Bonds12

About 5-[[(2S)-3,6-dihydroxy-1-oxo-1-[[(2S,3S,4R,5S,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methylamino]hexan-2-yl]amino]-5-oxopentanoic acid

5-[[(2S)-3,6-dihydroxy-1-oxo-1-[[(2S,3S,4R,5S,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methylamino]hexan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 10622864) has the molecular formula C17H30N2O11 and a molecular weight of 438.43 g/mol. Its IUPAC name is 5-[[(2S)-3,6-dihydroxy-1-oxo-1-[[(2S,3S,4R,5S,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methylamino]hexan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[[(2S)-3,6-dihydroxy-1-oxo-1-[[(2S,3S,4R,5S,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methylamino]hexan-2-yl]amino]-5-oxopentanoic acid
PubChem CID10622864
Molecular FormulaC17H30N2O11
Molecular Weight438.43 g/mol
Exact Mass438.18
IUPAC Name5-[[(2S)-3,6-dihydroxy-1-oxo-1-[[(2S,3S,4R,5S,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methylamino]hexan-2-yl]amino]-5-oxopentanoic acid
SMILESO=C(O)CCCC(=O)N[C@H](C(=O)NC[C@@H]1O[C@@H](O)[C@@H](O)[C@H](O)[C@@H]1O)C(O)CCCO
InChIInChI=1S/C17H30N2O11/c20-6-2-3-8(21)12(19-10(22)4-1-5-11(23)24)16(28)18-7-9-13(25)14(26)15(27)17(29)30-9/h8-9,12-15,17,20-21,25-27,29H,1-7H2,(H,18,28)(H,19,22)(H,23,24)/t8?,9-,12-,13+,14+,15-,17+/m0/s1
InChIKeyBHEMNJWSYASCFH-GJBAEHSHSA-N
XLogP-4.22
TPSA226.11 Ų
H-Bond Donors9
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.43
LogP ≤ 5-4.22
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1010

Analyze 5-[[(2S)-3,6-dihydroxy-1-oxo-1-[[(2S,3S,4R,5S,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methylamino]hexan-2-yl]amino]-5-oxopentanoic acid with MolForge

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Related Compounds

5-[[4-hydroxy-2-(hydroxymethyl)-1-oxo-1-[[(2S,3S,4S,5S,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methylamino]butan-2-yl]amino]-5-oxopentanoic acid
CID 46842730
2-[4-oxo-4-[[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methylamino]butyl]propanedioic acid
CID 11854164
azane;2-[4-oxo-4-[[(2R,3R,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methylamino]butyl]propanedioate;platinum(2+)
CID 11854160
5-oxo-5-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]pentanoic acid
CID 11716276
6-oxo-6-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]hydrazinyl]hexanoic acid
CID 69245387
N-[(1S,2R,3R)-1,3-dihydroxy-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]octadecan-2-yl]octadecanamide
CID 177166851
N-[1,3-dihydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]octadecan-2-yl]tetracosanamide
CID 170325638
(3R,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol;propane-1,3-diol
CID 141001147
N-[[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl]-2-methylpropanamide
CID 44538749
8-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]octanoic acid
CID 67575682
5-[[(1R)-1-carboxyethyl]amino]-5-oxopentanoic acid
CID 143725442
5-(1-carboxyethylamino)-5-oxopentanoic acid
CID 20586207

Frequently Asked Questions

What is the IUPAC name of 5-[[(2S)-3,6-dihydroxy-1-oxo-1-[[(2S,3S,4R,5S,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methylamino]hexan-2-yl]amino]-5-oxopentanoic acid?
The IUPAC name of 5-[[(2S)-3,6-dihydroxy-1-oxo-1-[[(2S,3S,4R,5S,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methylamino]hexan-2-yl]amino]-5-oxopentanoic acid (CID 10622864) is 5-[[(2S)-3,6-dihydroxy-1-oxo-1-[[(2S,3S,4R,5S,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methylamino]hexan-2-yl]amino]-5-oxopentanoic acid.
What is the SMILES notation for 5-[[(2S)-3,6-dihydroxy-1-oxo-1-[[(2S,3S,4R,5S,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methylamino]hexan-2-yl]amino]-5-oxopentanoic acid?
The canonical SMILES for 5-[[(2S)-3,6-dihydroxy-1-oxo-1-[[(2S,3S,4R,5S,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methylamino]hexan-2-yl]amino]-5-oxopentanoic acid is O=C(O)CCCC(=O)N[C@H](C(=O)NC[C@@H]1O[C@@H](O)[C@@H](O)[C@H](O)[C@@H]1O)C(O)CCCO.
What is the InChIKey of 5-[[(2S)-3,6-dihydroxy-1-oxo-1-[[(2S,3S,4R,5S,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methylamino]hexan-2-yl]amino]-5-oxopentanoic acid?
The InChIKey is BHEMNJWSYASCFH-GJBAEHSHSA-N. The full InChI is InChI=1S/C17H30N2O11/c20-6-2-3-8(21)12(19-10(22)4-1-5-11(23)24)16(28)18-7-9-13(25)14(26)15(27)17(29)30-9/h8-9,12-15,17,20-21,25-27,29H,1-7H2,(H,18,28)(H,19,22)(H,23,24)/t8?,9-,12-,13+,14+,15-,17+/m0/s1.
What are the key properties of 5-[[(2S)-3,6-dihydroxy-1-oxo-1-[[(2S,3S,4R,5S,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methylamino]hexan-2-yl]amino]-5-oxopentanoic acid?
5-[[(2S)-3,6-dihydroxy-1-oxo-1-[[(2S,3S,4R,5S,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methylamino]hexan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 438.43 g/mol, XLogP of -4.22, 12 rotatable bonds, 9 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(2S)-3,6-dihydroxy-1-oxo-1-[[(2S,3S,4R,5S,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methylamino]hexan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 10622864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).