6-[[3,5-bis(5-carboxypentylcarbamoyl)benzoyl]amino]hexanoic acid

C27H39N3O9 — CID 71378278

IUPAC6-[[3,5-bis(5-carboxypentylcarbamoyl)benzoyl]amino]hexanoic acid
SMILESO=C(O)CCCCCNC(=O)c1cc(C(=O)NCCCCCC(=O)O)cc(C(=O)NCCCCCC(=O)O)c1
InChIInChI=1S/C27H39N3O9/c31-22(32)10-4-1-7-13-28-25(37)19-16-20(26(38)29-14-8-2-5-11-23(33)34)18-21(17-19)27(39)30-15-9-3-6-12-24(35)36/h16-18H,1-15H2,(H,28,37)(H,29,38)(H,30,39)(H,31,32)(H,33,34)(H,35,36)
InChIKeyHXSNLGCKVHRRHS-UHFFFAOYSA-N
MW549.62 g/mol
LogP2.81
Rot. Bonds21

About 6-[[3,5-bis(5-carboxypentylcarbamoyl)benzoyl]amino]hexanoic acid

6-[[3,5-bis(5-carboxypentylcarbamoyl)benzoyl]amino]hexanoic acid (PubChem CID 71378278) has the molecular formula C27H39N3O9 and a molecular weight of 549.62 g/mol. Its IUPAC name is 6-[[3,5-bis(5-carboxypentylcarbamoyl)benzoyl]amino]hexanoic acid.

Molecular Properties

Compound Name6-[[3,5-bis(5-carboxypentylcarbamoyl)benzoyl]amino]hexanoic acid
PubChem CID71378278
Molecular FormulaC27H39N3O9
Molecular Weight549.62 g/mol
Exact Mass549.27
IUPAC Name6-[[3,5-bis(5-carboxypentylcarbamoyl)benzoyl]amino]hexanoic acid
SMILESO=C(O)CCCCCNC(=O)c1cc(C(=O)NCCCCCC(=O)O)cc(C(=O)NCCCCCC(=O)O)c1
InChIInChI=1S/C27H39N3O9/c31-22(32)10-4-1-7-13-28-25(37)19-16-20(26(38)29-14-8-2-5-11-23(33)34)18-21(17-19)27(39)30-15-9-3-6-12-24(35)36/h16-18H,1-15H2,(H,28,37)(H,29,38)(H,30,39)(H,31,32)(H,33,34)(H,35,36)
InChIKeyHXSNLGCKVHRRHS-UHFFFAOYSA-N
XLogP2.81
TPSA199.20 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds21
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.62
LogP ≤ 52.81
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

7-[(4-hydroxybenzoyl)amino]heptanoic acid
CID 24691793
8-[(3,4,5-trimethoxybenzoyl)amino]octanoic acid
CID 22040273
6-[(3,4,5-trimethoxybenzoyl)amino]hexanoic acid
CID 30627
7-[(4-methylbenzoyl)amino]heptanoic acid
CID 24695278
7-[(4-carbamoylbenzoyl)amino]heptanoic acid
CID 43358997
6-[(4-bromo-3,5-dinitrobenzoyl)amino]hexanoic acid
CID 5245379
4-[(3,5-difluorobenzoyl)amino]butanoic acid
CID 16769702
5-[(3,4-dihydroxybenzoyl)amino]pentanoic acid
CID 107728107
5-[(4-acetylbenzoyl)amino]pentanoic acid
CID 119234275
7-[[4-(dimethylcarbamoyl)benzoyl]amino]heptanoic acid
CID 119350798
6-[(3-chloro-4-methylbenzoyl)amino]hexanoic acid
CID 55161013
6-[(3-fluoro-4-methylbenzoyl)amino]hexanoic acid
CID 16787400

Frequently Asked Questions

What is the IUPAC name of 6-[[3,5-bis(5-carboxypentylcarbamoyl)benzoyl]amino]hexanoic acid?
The IUPAC name of 6-[[3,5-bis(5-carboxypentylcarbamoyl)benzoyl]amino]hexanoic acid (CID 71378278) is 6-[[3,5-bis(5-carboxypentylcarbamoyl)benzoyl]amino]hexanoic acid.
What is the SMILES notation for 6-[[3,5-bis(5-carboxypentylcarbamoyl)benzoyl]amino]hexanoic acid?
The canonical SMILES for 6-[[3,5-bis(5-carboxypentylcarbamoyl)benzoyl]amino]hexanoic acid is O=C(O)CCCCCNC(=O)c1cc(C(=O)NCCCCCC(=O)O)cc(C(=O)NCCCCCC(=O)O)c1.
What is the InChIKey of 6-[[3,5-bis(5-carboxypentylcarbamoyl)benzoyl]amino]hexanoic acid?
The InChIKey is HXSNLGCKVHRRHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39N3O9/c31-22(32)10-4-1-7-13-28-25(37)19-16-20(26(38)29-14-8-2-5-11-23(33)34)18-21(17-19)27(39)30-15-9-3-6-12-24(35)36/h16-18H,1-15H2,(H,28,37)(H,29,38)(H,30,39)(H,31,32)(H,33,34)(H,35,36).
What are the key properties of 6-[[3,5-bis(5-carboxypentylcarbamoyl)benzoyl]amino]hexanoic acid?
6-[[3,5-bis(5-carboxypentylcarbamoyl)benzoyl]amino]hexanoic acid has a molecular weight of 549.62 g/mol, XLogP of 2.81, 21 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[3,5-bis(5-carboxypentylcarbamoyl)benzoyl]amino]hexanoic acid is sourced from PubChem (CID 71378278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).