3-[[2-[2-(6-aminohexylamino)-2-oxoethoxy]-3-[(3-carboxy-2-hydroxybenzoyl)amino]propyl]carbamoyl]-2-hydroxybenzoic acid

C27H34N4O10 — CID 166718529

IUPAC3-[[2-[2-(6-aminohexylamino)-2-oxoethoxy]-3-[(3-carboxy-2-hydroxybenzoyl)amino]propyl]carbamoyl]-2-hydroxybenzoic acid
SMILESNCCCCCCNC(=O)COC(CNC(=O)c1cccc(C(=O)O)c1O)CNC(=O)c1cccc(C(=O)O)c1O
InChIInChI=1S/C27H34N4O10/c28-11-3-1-2-4-12-29-21(32)15-41-16(13-30-24(35)17-7-5-9-19(22(17)33)26(37)38)14-31-25(36)18-8-6-10-20(23(18)34)27(39)40/h5-10,16,33-34H,1-4,11-15,28H2,(H,29,32)(H,30,35)(H,31,36)(H,37,38)(H,39,40)
InChIKeyBSGCXZIWBIWONI-UHFFFAOYSA-N
MW574.59 g/mol
LogP0.67
Rot. Bonds17

About 3-[[2-[2-(6-aminohexylamino)-2-oxoethoxy]-3-[(3-carboxy-2-hydroxybenzoyl)amino]propyl]carbamoyl]-2-hydroxybenzoic acid

3-[[2-[2-(6-aminohexylamino)-2-oxoethoxy]-3-[(3-carboxy-2-hydroxybenzoyl)amino]propyl]carbamoyl]-2-hydroxybenzoic acid (PubChem CID 166718529) has the molecular formula C27H34N4O10 and a molecular weight of 574.59 g/mol. Its IUPAC name is 3-[[2-[2-(6-aminohexylamino)-2-oxoethoxy]-3-[(3-carboxy-2-hydroxybenzoyl)amino]propyl]carbamoyl]-2-hydroxybenzoic acid.

Molecular Properties

Compound Name3-[[2-[2-(6-aminohexylamino)-2-oxoethoxy]-3-[(3-carboxy-2-hydroxybenzoyl)amino]propyl]carbamoyl]-2-hydroxybenzoic acid
PubChem CID166718529
Molecular FormulaC27H34N4O10
Molecular Weight574.59 g/mol
Exact Mass574.23
IUPAC Name3-[[2-[2-(6-aminohexylamino)-2-oxoethoxy]-3-[(3-carboxy-2-hydroxybenzoyl)amino]propyl]carbamoyl]-2-hydroxybenzoic acid
SMILESNCCCCCCNC(=O)COC(CNC(=O)c1cccc(C(=O)O)c1O)CNC(=O)c1cccc(C(=O)O)c1O
InChIInChI=1S/C27H34N4O10/c28-11-3-1-2-4-12-29-21(32)15-41-16(13-30-24(35)17-7-5-9-19(22(17)33)26(37)38)14-31-25(36)18-8-6-10-20(23(18)34)27(39)40/h5-10,16,33-34H,1-4,11-15,28H2,(H,29,32)(H,30,35)(H,31,36)(H,37,38)(H,39,40)
InChIKeyBSGCXZIWBIWONI-UHFFFAOYSA-N
XLogP0.67
TPSA237.61 Ų
H-Bond Donors8
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.59
LogP ≤ 50.67
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 3-[[2-[2-(6-aminohexylamino)-2-oxoethoxy]-3-[(3-carboxy-2-hydroxybenzoyl)amino]propyl]carbamoyl]-2-hydroxybenzoic acid with MolForge

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Related Compounds

[2-(Benzhydrylamino)-2-oxoethyl] 2-hydroxybenzoate
CID 2343076
(2-Benzamido-2-oxoethyl) 2-hydroxy-3-methylbenzoate
CID 7416144
[2-Oxo-2-(3-phenylpropylamino)ethyl] 2-hydroxy-3-methylbenzoate
CID 2406897
[2-Oxo-2-(oxolan-2-ylmethylamino)ethyl] 2-hydroxy-3-methylbenzoate
CID 4237988
[2-Oxo-2-(4-phenylbutan-2-ylamino)ethyl] 2-hydroxy-3-methylbenzoate
CID 4159716
[2-(Benzylcarbamoylamino)-2-oxoethyl] 2-hydroxybenzoate
CID 2629619
[1-(Cyclohexylmethylamino)-1-oxopropan-2-yl] 2-hydroxy-3-methylbenzoate
CID 16279511
[2-Oxo-2-(1-phenylethylamino)ethyl] 2-hydroxybenzoate
CID 16283264
[2-(Benzylamino)-2-oxoethyl] 2-hydroxybenzoate
CID 7485178
3-[(4-Fluorophenyl)methylcarbamoyl]-2-hydroxybenzoic acid
CID 44124009
2-Hydroxy-3-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]benzoic acid
CID 57646618
3-[(6-Aminohexanoylamino)methyl]-2-hydroxybenzoic acid;2,2,2-trifluoroacetic acid
CID 69733497

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[2-(6-aminohexylamino)-2-oxoethoxy]-3-[(3-carboxy-2-hydroxybenzoyl)amino]propyl]carbamoyl]-2-hydroxybenzoic acid?
The IUPAC name of 3-[[2-[2-(6-aminohexylamino)-2-oxoethoxy]-3-[(3-carboxy-2-hydroxybenzoyl)amino]propyl]carbamoyl]-2-hydroxybenzoic acid (CID 166718529) is 3-[[2-[2-(6-aminohexylamino)-2-oxoethoxy]-3-[(3-carboxy-2-hydroxybenzoyl)amino]propyl]carbamoyl]-2-hydroxybenzoic acid.
What is the SMILES notation for 3-[[2-[2-(6-aminohexylamino)-2-oxoethoxy]-3-[(3-carboxy-2-hydroxybenzoyl)amino]propyl]carbamoyl]-2-hydroxybenzoic acid?
The canonical SMILES for 3-[[2-[2-(6-aminohexylamino)-2-oxoethoxy]-3-[(3-carboxy-2-hydroxybenzoyl)amino]propyl]carbamoyl]-2-hydroxybenzoic acid is NCCCCCCNC(=O)COC(CNC(=O)c1cccc(C(=O)O)c1O)CNC(=O)c1cccc(C(=O)O)c1O.
What is the InChIKey of 3-[[2-[2-(6-aminohexylamino)-2-oxoethoxy]-3-[(3-carboxy-2-hydroxybenzoyl)amino]propyl]carbamoyl]-2-hydroxybenzoic acid?
The InChIKey is BSGCXZIWBIWONI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N4O10/c28-11-3-1-2-4-12-29-21(32)15-41-16(13-30-24(35)17-7-5-9-19(22(17)33)26(37)38)14-31-25(36)18-8-6-10-20(23(18)34)27(39)40/h5-10,16,33-34H,1-4,11-15,28H2,(H,29,32)(H,30,35)(H,31,36)(H,37,38)(H,39,40).
What are the key properties of 3-[[2-[2-(6-aminohexylamino)-2-oxoethoxy]-3-[(3-carboxy-2-hydroxybenzoyl)amino]propyl]carbamoyl]-2-hydroxybenzoic acid?
3-[[2-[2-(6-aminohexylamino)-2-oxoethoxy]-3-[(3-carboxy-2-hydroxybenzoyl)amino]propyl]carbamoyl]-2-hydroxybenzoic acid has a molecular weight of 574.59 g/mol, XLogP of 0.67, 17 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[2-(6-aminohexylamino)-2-oxoethoxy]-3-[(3-carboxy-2-hydroxybenzoyl)amino]propyl]carbamoyl]-2-hydroxybenzoic acid is sourced from PubChem (CID 166718529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).