N-[(5S)-6-amino-5-[(2-hydroxybenzoyl)amino]hexyl]-2,3-dihydroxybenzamide

C20H25N3O5 — CID 155542837

IUPACN-[(5S)-6-amino-5-[(2-hydroxybenzoyl)amino]hexyl]-2,3-dihydroxybenzamide
SMILESNC[C@H](CCCCNC(=O)c1cccc(O)c1O)NC(=O)c1ccccc1O
InChIInChI=1S/C20H25N3O5/c21-12-13(23-20(28)14-7-1-2-9-16(14)24)6-3-4-11-22-19(27)15-8-5-10-17(25)18(15)26/h1-2,5,7-10,13,24-26H,3-4,6,11-12,21H2,(H,22,27)(H,23,28)/t13-/m0/s1
InChIKeyPYWJNFUXMHHARX-ZDUSSCGKSA-N
MW387.44 g/mol
LogP1.46
Rot. Bonds9

About N-[(5S)-6-amino-5-[(2-hydroxybenzoyl)amino]hexyl]-2,3-dihydroxybenzamide

N-[(5S)-6-amino-5-[(2-hydroxybenzoyl)amino]hexyl]-2,3-dihydroxybenzamide (PubChem CID 155542837) has the molecular formula C20H25N3O5 and a molecular weight of 387.44 g/mol. Its IUPAC name is N-[(5S)-6-amino-5-[(2-hydroxybenzoyl)amino]hexyl]-2,3-dihydroxybenzamide.

Molecular Properties

Compound NameN-[(5S)-6-amino-5-[(2-hydroxybenzoyl)amino]hexyl]-2,3-dihydroxybenzamide
PubChem CID155542837
Molecular FormulaC20H25N3O5
Molecular Weight387.44 g/mol
Exact Mass387.18
IUPAC NameN-[(5S)-6-amino-5-[(2-hydroxybenzoyl)amino]hexyl]-2,3-dihydroxybenzamide
SMILESNC[C@H](CCCCNC(=O)c1cccc(O)c1O)NC(=O)c1ccccc1O
InChIInChI=1S/C20H25N3O5/c21-12-13(23-20(28)14-7-1-2-9-16(14)24)6-3-4-11-22-19(27)15-8-5-10-17(25)18(15)26/h1-2,5,7-10,13,24-26H,3-4,6,11-12,21H2,(H,22,27)(H,23,28)/t13-/m0/s1
InChIKeyPYWJNFUXMHHARX-ZDUSSCGKSA-N
XLogP1.46
TPSA144.91 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.44
LogP ≤ 51.46
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of N-[(5S)-6-amino-5-[(2-hydroxybenzoyl)amino]hexyl]-2,3-dihydroxybenzamide?
The IUPAC name of N-[(5S)-6-amino-5-[(2-hydroxybenzoyl)amino]hexyl]-2,3-dihydroxybenzamide (CID 155542837) is N-[(5S)-6-amino-5-[(2-hydroxybenzoyl)amino]hexyl]-2,3-dihydroxybenzamide.
What is the SMILES notation for N-[(5S)-6-amino-5-[(2-hydroxybenzoyl)amino]hexyl]-2,3-dihydroxybenzamide?
The canonical SMILES for N-[(5S)-6-amino-5-[(2-hydroxybenzoyl)amino]hexyl]-2,3-dihydroxybenzamide is NC[C@H](CCCCNC(=O)c1cccc(O)c1O)NC(=O)c1ccccc1O.
What is the InChIKey of N-[(5S)-6-amino-5-[(2-hydroxybenzoyl)amino]hexyl]-2,3-dihydroxybenzamide?
The InChIKey is PYWJNFUXMHHARX-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H25N3O5/c21-12-13(23-20(28)14-7-1-2-9-16(14)24)6-3-4-11-22-19(27)15-8-5-10-17(25)18(15)26/h1-2,5,7-10,13,24-26H,3-4,6,11-12,21H2,(H,22,27)(H,23,28)/t13-/m0/s1.
What are the key properties of N-[(5S)-6-amino-5-[(2-hydroxybenzoyl)amino]hexyl]-2,3-dihydroxybenzamide?
N-[(5S)-6-amino-5-[(2-hydroxybenzoyl)amino]hexyl]-2,3-dihydroxybenzamide has a molecular weight of 387.44 g/mol, XLogP of 1.46, 9 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5S)-6-amino-5-[(2-hydroxybenzoyl)amino]hexyl]-2,3-dihydroxybenzamide is sourced from PubChem (CID 155542837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).