(2S)-2,6-bis[(4-phenyldiazenylbenzoyl)amino]hexanoic acid

C32H30N6O4 — CID 14503337

IUPAC(2S)-2,6-bis[(4-phenyldiazenylbenzoyl)amino]hexanoic acid
SMILESO=C(NCCCC[C@H](NC(=O)c1ccc(/N=N/c2ccccc2)cc1)C(=O)O)c1ccc(/N=N/c2ccccc2)cc1
InChIInChI=1S/C32H30N6O4/c39-30(23-14-18-27(19-15-23)37-35-25-9-3-1-4-10-25)33-22-8-7-13-29(32(41)42)34-31(40)24-16-20-28(21-17-24)38-36-26-11-5-2-6-12-26/h1-6,9-12,14-21,29H,7-8,13,22H2,(H,33,39)(H,34,40)(H,41,42)/b37-35+,38-36+/t29-/m0/s1
InChIKeyGCBQTJJZFQKPHL-BFJNGMTQSA-N
MW562.63 g/mol
LogP7.30
Rot. Bonds13

About (2S)-2,6-bis[(4-phenyldiazenylbenzoyl)amino]hexanoic acid

(2S)-2,6-bis[(4-phenyldiazenylbenzoyl)amino]hexanoic acid (PubChem CID 14503337) has the molecular formula C32H30N6O4 and a molecular weight of 562.63 g/mol. Its IUPAC name is (2S)-2,6-bis[(4-phenyldiazenylbenzoyl)amino]hexanoic acid.

Molecular Properties

Compound Name(2S)-2,6-bis[(4-phenyldiazenylbenzoyl)amino]hexanoic acid
PubChem CID14503337
Molecular FormulaC32H30N6O4
Molecular Weight562.63 g/mol
Exact Mass562.23
IUPAC Name(2S)-2,6-bis[(4-phenyldiazenylbenzoyl)amino]hexanoic acid
SMILESO=C(NCCCC[C@H](NC(=O)c1ccc(/N=N/c2ccccc2)cc1)C(=O)O)c1ccc(/N=N/c2ccccc2)cc1
InChIInChI=1S/C32H30N6O4/c39-30(23-14-18-27(19-15-23)37-35-25-9-3-1-4-10-25)33-22-8-7-13-29(32(41)42)34-31(40)24-16-20-28(21-17-24)38-36-26-11-5-2-6-12-26/h1-6,9-12,14-21,29H,7-8,13,22H2,(H,33,39)(H,34,40)(H,41,42)/b37-35+,38-36+/t29-/m0/s1
InChIKeyGCBQTJJZFQKPHL-BFJNGMTQSA-N
XLogP7.30
TPSA144.94 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.63
LogP ≤ 57.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Related Compounds

(2S)-6-[(4-benzoylbenzoyl)amino]-2-[(2,2,2-trifluoroacetyl)amino]hexanoic acid
CID 87334104
(2S)-5-[(4-chlorobenzoyl)amino]-2-[(4-hydroxybenzoyl)amino]pentanoic acid
CID 3043980
2,5-bis[(3,4,5-trihydroxybenzoyl)amino]pentanoic acid
CID 15957861
2-[[(1S)-5-[(4-azidobenzoyl)amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid
CID 122616990
6-[(4-acetylbenzoyl)amino]-2-[(2,2,2-trifluoroacetyl)amino]hexanoic acid
CID 142787581
methyl (2S)-2,6-bis[[(2S)-2,6-dibenzamidohexanoyl]amino]hexanoate
CID 11061840
(2S)-2,6-bis[(4-nitrobenzoyl)amino]hexanoate
CID 7109452
2-[[5-carboxy-5-[(4-fluorobenzoyl)amino]pentyl]carbamoylamino]pentanedioic acid
CID 67178458
(2S)-2-[[(1S)-1-carboxy-2-cyanoethyl]carbamoylamino]-6-[(4-iodobenzoyl)amino]hexanoic acid
CID 46228347
2-[bis(carboxymethyl)amino]-6-[[4-(propan-2-yldiazenyl)benzoyl]amino]hexanoic acid
CID 91052286
(4S)-4-[[(1S)-1-carboxy-5-[(4-methylbenzoyl)amino]pentyl]carbamoylamino]-5-oxohexanoic acid
CID 163560118
2-[[4-(phenylcarbamoyl)benzoyl]amino]hexanoic acid
CID 120537960

Frequently Asked Questions

What is the IUPAC name of (2S)-2,6-bis[(4-phenyldiazenylbenzoyl)amino]hexanoic acid?
The IUPAC name of (2S)-2,6-bis[(4-phenyldiazenylbenzoyl)amino]hexanoic acid (CID 14503337) is (2S)-2,6-bis[(4-phenyldiazenylbenzoyl)amino]hexanoic acid.
What is the SMILES notation for (2S)-2,6-bis[(4-phenyldiazenylbenzoyl)amino]hexanoic acid?
The canonical SMILES for (2S)-2,6-bis[(4-phenyldiazenylbenzoyl)amino]hexanoic acid is O=C(NCCCC[C@H](NC(=O)c1ccc(/N=N/c2ccccc2)cc1)C(=O)O)c1ccc(/N=N/c2ccccc2)cc1.
What is the InChIKey of (2S)-2,6-bis[(4-phenyldiazenylbenzoyl)amino]hexanoic acid?
The InChIKey is GCBQTJJZFQKPHL-BFJNGMTQSA-N. The full InChI is InChI=1S/C32H30N6O4/c39-30(23-14-18-27(19-15-23)37-35-25-9-3-1-4-10-25)33-22-8-7-13-29(32(41)42)34-31(40)24-16-20-28(21-17-24)38-36-26-11-5-2-6-12-26/h1-6,9-12,14-21,29H,7-8,13,22H2,(H,33,39)(H,34,40)(H,41,42)/b37-35+,38-36+/t29-/m0/s1.
What are the key properties of (2S)-2,6-bis[(4-phenyldiazenylbenzoyl)amino]hexanoic acid?
(2S)-2,6-bis[(4-phenyldiazenylbenzoyl)amino]hexanoic acid has a molecular weight of 562.63 g/mol, XLogP of 7.30, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2,6-bis[(4-phenyldiazenylbenzoyl)amino]hexanoic acid is sourced from PubChem (CID 14503337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).