N-[(5R)-6-amino-5-[(2,3-dihydroxybenzoyl)amino]hexyl]-2,3-dihydroxybenzamide

C20H25N3O6 — CID 10597288

IUPACN-[(5R)-6-amino-5-[(2,3-dihydroxybenzoyl)amino]hexyl]-2,3-dihydroxybenzamide
SMILESNC[C@@H](CCCCNC(=O)c1cccc(O)c1O)NC(=O)c1cccc(O)c1O
InChIInChI=1S/C20H25N3O6/c21-11-12(23-20(29)14-7-4-9-16(25)18(14)27)5-1-2-10-22-19(28)13-6-3-8-15(24)17(13)26/h3-4,6-9,12,24-27H,1-2,5,10-11,21H2,(H,22,28)(H,23,29)/t12-/m1/s1
InChIKeyQTARRKFUMCSVOF-GFCCVEGCSA-N
MW403.44 g/mol
LogP1.17
Rot. Bonds9

About N-[(5R)-6-amino-5-[(2,3-dihydroxybenzoyl)amino]hexyl]-2,3-dihydroxybenzamide

N-[(5R)-6-amino-5-[(2,3-dihydroxybenzoyl)amino]hexyl]-2,3-dihydroxybenzamide (PubChem CID 10597288) has the molecular formula C20H25N3O6 and a molecular weight of 403.44 g/mol. Its IUPAC name is N-[(5R)-6-amino-5-[(2,3-dihydroxybenzoyl)amino]hexyl]-2,3-dihydroxybenzamide.

Molecular Properties

Compound NameN-[(5R)-6-amino-5-[(2,3-dihydroxybenzoyl)amino]hexyl]-2,3-dihydroxybenzamide
PubChem CID10597288
Molecular FormulaC20H25N3O6
Molecular Weight403.44 g/mol
Exact Mass403.17
IUPAC NameN-[(5R)-6-amino-5-[(2,3-dihydroxybenzoyl)amino]hexyl]-2,3-dihydroxybenzamide
SMILESNC[C@@H](CCCCNC(=O)c1cccc(O)c1O)NC(=O)c1cccc(O)c1O
InChIInChI=1S/C20H25N3O6/c21-11-12(23-20(29)14-7-4-9-16(25)18(14)27)5-1-2-10-22-19(28)13-6-3-8-15(24)17(13)26/h3-4,6-9,12,24-27H,1-2,5,10-11,21H2,(H,22,28)(H,23,29)/t12-/m1/s1
InChIKeyQTARRKFUMCSVOF-GFCCVEGCSA-N
XLogP1.17
TPSA165.14 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.44
LogP ≤ 51.17
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

N-(1,7-diaminoheptan-2-yl)-2,3-dihydroxybenzamide
CID 56991372
N-[(2R)-1,7-diaminoheptan-2-yl]-2,3-dihydroxybenzamide
CID 54203752
2,3-dihydroxy-N-[1-hydroxy-6-[(2-hydroxybenzoyl)amino]hexan-2-yl]benzamide
CID 163133324
N-[(5S)-5-[(2-chlorobenzoyl)amino]-6-hydroxyhexyl]-2,3-dihydroxybenzamide
CID 118988706
N-[6-[(2-fluoro-6-hydroxybenzoyl)amino]-1-hydroxyhexan-2-yl]-2,3-dihydroxybenzamide
CID 163126979
2,3-dihydroxy-N-[(2S)-1-hydroxy-6-[(2-hydroxy-3-methoxybenzoyl)amino]hexan-2-yl]benzamide
CID 139584659
2-hydroxy-N-[(5S)-6-hydroxy-5-[(2-hydroxybenzoyl)amino]hexyl]benzamide
CID 118988697
N-[3-(3-aminopropylamino)propyl]-2,3-dihydroxybenzamide
CID 45479385
N-(2-fluoroethyl)-2,3-dihydroxybenzamide
CID 130478170
N-[3-(2-aminoethoxy)propyl]-2,3-dihydroxybenzamide
CID 114171525
N-(3-acetamidopropyl)-2,3-dihydroxybenzamide
CID 144546819
2,3-dihydroxy-N-[3-(propan-2-ylamino)propyl]benzamide
CID 90364861

Frequently Asked Questions

What is the IUPAC name of N-[(5R)-6-amino-5-[(2,3-dihydroxybenzoyl)amino]hexyl]-2,3-dihydroxybenzamide?
The IUPAC name of N-[(5R)-6-amino-5-[(2,3-dihydroxybenzoyl)amino]hexyl]-2,3-dihydroxybenzamide (CID 10597288) is N-[(5R)-6-amino-5-[(2,3-dihydroxybenzoyl)amino]hexyl]-2,3-dihydroxybenzamide.
What is the SMILES notation for N-[(5R)-6-amino-5-[(2,3-dihydroxybenzoyl)amino]hexyl]-2,3-dihydroxybenzamide?
The canonical SMILES for N-[(5R)-6-amino-5-[(2,3-dihydroxybenzoyl)amino]hexyl]-2,3-dihydroxybenzamide is NC[C@@H](CCCCNC(=O)c1cccc(O)c1O)NC(=O)c1cccc(O)c1O.
What is the InChIKey of N-[(5R)-6-amino-5-[(2,3-dihydroxybenzoyl)amino]hexyl]-2,3-dihydroxybenzamide?
The InChIKey is QTARRKFUMCSVOF-GFCCVEGCSA-N. The full InChI is InChI=1S/C20H25N3O6/c21-11-12(23-20(29)14-7-4-9-16(25)18(14)27)5-1-2-10-22-19(28)13-6-3-8-15(24)17(13)26/h3-4,6-9,12,24-27H,1-2,5,10-11,21H2,(H,22,28)(H,23,29)/t12-/m1/s1.
What are the key properties of N-[(5R)-6-amino-5-[(2,3-dihydroxybenzoyl)amino]hexyl]-2,3-dihydroxybenzamide?
N-[(5R)-6-amino-5-[(2,3-dihydroxybenzoyl)amino]hexyl]-2,3-dihydroxybenzamide has a molecular weight of 403.44 g/mol, XLogP of 1.17, 9 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5R)-6-amino-5-[(2,3-dihydroxybenzoyl)amino]hexyl]-2,3-dihydroxybenzamide is sourced from PubChem (CID 10597288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).