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

C38H48N2O10 — CID 11377463

IUPAC4-[3-cyclopentylpropanoyl-[[4-[2-(4-methoxyphenyl)ethynyl]phenyl]methyl]amino]-2-hydroxybenzoic acid;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol
SMILESCNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.COc1ccc(C#Cc2ccc(CN(C(=O)CCC3CCCC3)c3ccc(C(=O)O)c(O)c3)cc2)cc1
InChIInChI=1S/C31H31NO5.C7H17NO5/c1-37-27-16-12-24(13-17-27)7-6-23-8-10-25(11-9-23)21-32(30(34)19-14-22-4-2-3-5-22)26-15-18-28(31(35)36)29(33)20-26;1-8-2-4(10)6(12)7(13)5(11)3-9/h8-13,15-18,20,22,33H,2-5,14,19,21H2,1H3,(H,35,36);4-13H,2-3H2,1H3/t;4-,5+,6+,7+/m.0/s1
InChIKeyJZXYTTKKXIVZQN-WZTVWXICSA-N
MW692.81 g/mol
LogP2.64
Rot. Bonds14

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

4-[3-cyclopentylpropanoyl-[[4-[2-(4-methoxyphenyl)ethynyl]phenyl]methyl]amino]-2-hydroxybenzoic acid;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol (PubChem CID 11377463) has the molecular formula C38H48N2O10 and a molecular weight of 692.81 g/mol. Its IUPAC name is 4-[3-cyclopentylpropanoyl-[[4-[2-(4-methoxyphenyl)ethynyl]phenyl]methyl]amino]-2-hydroxybenzoic acid;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol.

Molecular Properties

Compound Name4-[3-cyclopentylpropanoyl-[[4-[2-(4-methoxyphenyl)ethynyl]phenyl]methyl]amino]-2-hydroxybenzoic acid;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol
PubChem CID11377463
Molecular FormulaC38H48N2O10
Molecular Weight692.81 g/mol
Exact Mass692.33
IUPAC Name4-[3-cyclopentylpropanoyl-[[4-[2-(4-methoxyphenyl)ethynyl]phenyl]methyl]amino]-2-hydroxybenzoic acid;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol
SMILESCNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.COc1ccc(C#Cc2ccc(CN(C(=O)CCC3CCCC3)c3ccc(C(=O)O)c(O)c3)cc2)cc1
InChIInChI=1S/C31H31NO5.C7H17NO5/c1-37-27-16-12-24(13-17-27)7-6-23-8-10-25(11-9-23)21-32(30(34)19-14-22-4-2-3-5-22)26-15-18-28(31(35)36)29(33)20-26;1-8-2-4(10)6(12)7(13)5(11)3-9/h8-13,15-18,20,22,33H,2-5,14,19,21H2,1H3,(H,35,36);4-13H,2-3H2,1H3/t;4-,5+,6+,7+/m.0/s1
InChIKeyJZXYTTKKXIVZQN-WZTVWXICSA-N
XLogP2.64
TPSA200.25 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.81
LogP ≤ 52.64
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 4-[3-cyclopentylpropanoyl-[[4-[2-(4-methoxyphenyl)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

5-[benzyl(3-cyclopentylpropanoyl)amino]-2-hydroxybenzoic acid
CID 58693694
[5-[[4-[2-(4-butylphenyl)ethynyl]phenyl]methyl-(3-cyclopentylpropanoyl)amino]-2-hydroxyphenyl]-hydroxymethanolate
CID 142994788
4-[(4-cyclohexylphenyl)methyl-[2-[(2,3,4,5,6-pentafluorophenyl)sulfanylamino]acetyl]amino]-2-hydroxybenzoic acid
CID 135257645
3-cyclopentyl-N-(4-methoxyphenyl)-N-[(E)-2-methyl-3-phenylprop-2-enyl]propanamide
CID 42697749
4-[4-ethylheptanoyl-[(4-methylphenyl)methyl]amino]-2-hydroxybenzoic acid
CID 142994765
4-[(4-cyclohexylphenyl)methyl-[2-[methyl-(2,3,4,5,6-pentafluorophenyl)sulfanylamino]acetyl]amino]-2-hydroxybenzoic acid;ethane
CID 142404591
5-[[4-[2-(4-butylphenyl)ethynyl]phenyl]methyl-(7-carboxyheptanoyl)amino]-2-hydroxybenzoic acid
CID 11341912
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
2-chloro-4-[[4-(1-cyclohexyl-2-methylpropan-2-yl)oxy-3,4-dioxobutanoyl]-[(3,4-dichlorophenyl)methyl]amino]benzoic acid
CID 505727
4-(cyclopentylmethyl)-2-methoxybenzoic acid
CID 23021577
N-benzyl-N-(4-methoxyphenyl)-2-pyrrolidin-2-ylacetamide
CID 119691210
4-[(4-cyclohexylphenyl)methyl-[2-[(2-methoxycarbonylphenyl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]acetyl]amino]-2-hydroxybenzoic acid
CID 73334464

Frequently Asked Questions

What is the IUPAC name of 4-[3-cyclopentylpropanoyl-[[4-[2-(4-methoxyphenyl)ethynyl]phenyl]methyl]amino]-2-hydroxybenzoic acid;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol?
The IUPAC name of 4-[3-cyclopentylpropanoyl-[[4-[2-(4-methoxyphenyl)ethynyl]phenyl]methyl]amino]-2-hydroxybenzoic acid;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol (CID 11377463) is 4-[3-cyclopentylpropanoyl-[[4-[2-(4-methoxyphenyl)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 4-[3-cyclopentylpropanoyl-[[4-[2-(4-methoxyphenyl)ethynyl]phenyl]methyl]amino]-2-hydroxybenzoic acid;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol?
The canonical SMILES for 4-[3-cyclopentylpropanoyl-[[4-[2-(4-methoxyphenyl)ethynyl]phenyl]methyl]amino]-2-hydroxybenzoic acid;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol is CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.COc1ccc(C#Cc2ccc(CN(C(=O)CCC3CCCC3)c3ccc(C(=O)O)c(O)c3)cc2)cc1.
What is the InChIKey of 4-[3-cyclopentylpropanoyl-[[4-[2-(4-methoxyphenyl)ethynyl]phenyl]methyl]amino]-2-hydroxybenzoic acid;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol?
The InChIKey is JZXYTTKKXIVZQN-WZTVWXICSA-N. The full InChI is InChI=1S/C31H31NO5.C7H17NO5/c1-37-27-16-12-24(13-17-27)7-6-23-8-10-25(11-9-23)21-32(30(34)19-14-22-4-2-3-5-22)26-15-18-28(31(35)36)29(33)20-26;1-8-2-4(10)6(12)7(13)5(11)3-9/h8-13,15-18,20,22,33H,2-5,14,19,21H2,1H3,(H,35,36);4-13H,2-3H2,1H3/t;4-,5+,6+,7+/m.0/s1.
What are the key properties of 4-[3-cyclopentylpropanoyl-[[4-[2-(4-methoxyphenyl)ethynyl]phenyl]methyl]amino]-2-hydroxybenzoic acid;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol?
4-[3-cyclopentylpropanoyl-[[4-[2-(4-methoxyphenyl)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 692.81 g/mol, XLogP of 2.64, 14 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-cyclopentylpropanoyl-[[4-[2-(4-methoxyphenyl)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 11377463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).