5-[hexyl-[[4-[2-(4-propylphenyl)ethynyl]phenyl]methyl]amino]-2-hydroxybenzoic acid;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol

C38H52N2O8 — CID 11607133

IUPAC5-[hexyl-[[4-[2-(4-propylphenyl)ethynyl]phenyl]methyl]amino]-2-hydroxybenzoic acid;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol
SMILESCCCCCCN(Cc1ccc(C#Cc2ccc(CCC)cc2)cc1)c1ccc(O)c(C(=O)O)c1.CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C31H35NO3.C7H17NO5/c1-3-5-6-7-21-32(28-19-20-30(33)29(22-28)31(34)35)23-27-17-15-26(16-18-27)14-13-25-11-9-24(8-4-2)10-12-25;1-8-2-4(10)6(12)7(13)5(11)3-9/h9-12,15-20,22,33H,3-8,21,23H2,1-2H3,(H,34,35);4-13H,2-3H2,1H3/t;4-,5+,6+,7+/m.0/s1
InChIKeyFBDDUVSZOCIZSN-WZTVWXICSA-N
MW664.84 g/mol
LogP3.67
Rot. Bonds17

About 5-[hexyl-[[4-[2-(4-propylphenyl)ethynyl]phenyl]methyl]amino]-2-hydroxybenzoic acid;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol

5-[hexyl-[[4-[2-(4-propylphenyl)ethynyl]phenyl]methyl]amino]-2-hydroxybenzoic acid;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol (PubChem CID 11607133) has the molecular formula C38H52N2O8 and a molecular weight of 664.84 g/mol. Its IUPAC name is 5-[hexyl-[[4-[2-(4-propylphenyl)ethynyl]phenyl]methyl]amino]-2-hydroxybenzoic acid;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol.

Molecular Properties

Compound Name5-[hexyl-[[4-[2-(4-propylphenyl)ethynyl]phenyl]methyl]amino]-2-hydroxybenzoic acid;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol
PubChem CID11607133
Molecular FormulaC38H52N2O8
Molecular Weight664.84 g/mol
Exact Mass664.37
IUPAC Name5-[hexyl-[[4-[2-(4-propylphenyl)ethynyl]phenyl]methyl]amino]-2-hydroxybenzoic acid;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol
SMILESCCCCCCN(Cc1ccc(C#Cc2ccc(CCC)cc2)cc1)c1ccc(O)c(C(=O)O)c1.CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C31H35NO3.C7H17NO5/c1-3-5-6-7-21-32(28-19-20-30(33)29(22-28)31(34)35)23-27-17-15-26(16-18-27)14-13-25-11-9-24(8-4-2)10-12-25;1-8-2-4(10)6(12)7(13)5(11)3-9/h9-12,15-20,22,33H,3-8,21,23H2,1-2H3,(H,34,35);4-13H,2-3H2,1H3/t;4-,5+,6+,7+/m.0/s1
InChIKeyFBDDUVSZOCIZSN-WZTVWXICSA-N
XLogP3.67
TPSA173.95 Ų
H-Bond Donors8
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.84
LogP ≤ 53.67
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 5-[hexyl-[[4-[2-(4-propylphenyl)ethynyl]phenyl]methyl]amino]-2-hydroxybenzoic acid;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol with MolForge

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Related Compounds

2-fluoro-5-[[4-[2-(4-fluorophenyl)ethynyl]phenyl]methyl-hexylamino]benzoic acid;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol
CID 11527486
5-[[4-[2-(4-butylphenyl)ethynyl]phenyl]methyl-(4-hexylbenzoyl)amino]-2-hydroxybenzoic acid
CID 11180816
5-[[4-[2-(4-butylphenyl)ethynyl]-N-hexylanilino]methyl]-2-fluorobenzoate;methyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]azanium
CID 158701175
5-[[4-[2-(4-butylphenyl)ethynyl]phenyl]methyl-(7-carboxyheptanoyl)amino]-2-hydroxybenzoic acid
CID 11341912
2,5-bis[2-(4-octylphenyl)ethynyl]-N-[(2S,3S,4R,5S)-2,3,4,5,6-pentahydroxyhexyl]benzamide
CID 58721225
2-carboxy-5-[[N-(3,3-dimethylbutanoyl)-4-[2-(4-hexylphenyl)ethynyl]anilino]methyl]phenolate;methyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]azanium
CID 157298219
5-[benzoyl-[(4-heptylphenyl)methyl]amino]-2-hydroxybenzoic acid
CID 74221914
5-[(4-dec-1-ynylphenyl)methyl-(2-phenoxyacetyl)amino]-2-hydroxybenzoic acid
CID 11318246
4-(dioctylamino)phthalic acid
CID 20818058
5-[1-[4-[2-(4-butylphenyl)ethynyl]phenyl]pentoxy]-2-hydroxybenzoic acid
CID 67170884
[5-[[4-[2-(4-ethylphenyl)ethynyl]phenyl]methyl-hexylamino]-2-fluorophenyl] carbamate
CID 150081562
5-[(4-dec-1-ynylphenyl)methyl-(pyridine-3-carbonyl)amino]-2-hydroxybenzoic acid
CID 11477254

Frequently Asked Questions

What is the IUPAC name of 5-[hexyl-[[4-[2-(4-propylphenyl)ethynyl]phenyl]methyl]amino]-2-hydroxybenzoic acid;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol?
The IUPAC name of 5-[hexyl-[[4-[2-(4-propylphenyl)ethynyl]phenyl]methyl]amino]-2-hydroxybenzoic acid;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol (CID 11607133) is 5-[hexyl-[[4-[2-(4-propylphenyl)ethynyl]phenyl]methyl]amino]-2-hydroxybenzoic acid;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol.
What is the SMILES notation for 5-[hexyl-[[4-[2-(4-propylphenyl)ethynyl]phenyl]methyl]amino]-2-hydroxybenzoic acid;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol?
The canonical SMILES for 5-[hexyl-[[4-[2-(4-propylphenyl)ethynyl]phenyl]methyl]amino]-2-hydroxybenzoic acid;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol is CCCCCCN(Cc1ccc(C#Cc2ccc(CCC)cc2)cc1)c1ccc(O)c(C(=O)O)c1.CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.
What is the InChIKey of 5-[hexyl-[[4-[2-(4-propylphenyl)ethynyl]phenyl]methyl]amino]-2-hydroxybenzoic acid;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol?
The InChIKey is FBDDUVSZOCIZSN-WZTVWXICSA-N. The full InChI is InChI=1S/C31H35NO3.C7H17NO5/c1-3-5-6-7-21-32(28-19-20-30(33)29(22-28)31(34)35)23-27-17-15-26(16-18-27)14-13-25-11-9-24(8-4-2)10-12-25;1-8-2-4(10)6(12)7(13)5(11)3-9/h9-12,15-20,22,33H,3-8,21,23H2,1-2H3,(H,34,35);4-13H,2-3H2,1H3/t;4-,5+,6+,7+/m.0/s1.
What are the key properties of 5-[hexyl-[[4-[2-(4-propylphenyl)ethynyl]phenyl]methyl]amino]-2-hydroxybenzoic acid;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol?
5-[hexyl-[[4-[2-(4-propylphenyl)ethynyl]phenyl]methyl]amino]-2-hydroxybenzoic acid;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol has a molecular weight of 664.84 g/mol, XLogP of 3.67, 17 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[hexyl-[[4-[2-(4-propylphenyl)ethynyl]phenyl]methyl]amino]-2-hydroxybenzoic acid;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol is sourced from PubChem (CID 11607133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).