[4-[(1-hydroxy-2-oxoazepan-3-yl)amino]-4-oxobutan-2-yl] 2-[[2-(2,3-dihydroxyphenyl)-4-methyl-5H-1,3-oxazole-4-carbonyl]amino]-6-[dodecanoyl(hydroxy)amino]hexanoate

C39H61N5O11 — CID 135469231

IUPAC[4-[(1-hydroxy-2-oxoazepan-3-yl)amino]-4-oxobutan-2-yl] 2-[[2-(2,3-dihydroxyphenyl)-4-methyl-5H-1,3-oxazole-4-carbonyl]amino]-6-[dodecanoyl(hydroxy)amino]hexanoate
SMILESCCCCCCCCCCCC(=O)N(O)CCCCC(NC(=O)C1(C)COC(c2cccc(O)c2O)=N1)C(=O)OC(C)CC(=O)NC1CCCCN(O)C1=O
InChIInChI=1S/C39H61N5O11/c1-4-5-6-7-8-9-10-11-12-22-33(47)43(52)23-15-14-20-30(37(50)55-27(2)25-32(46)40-29-19-13-16-24-44(53)36(29)49)41-38(51)39(3)26-54-35(42-39)28-18-17-21-31(45)34(28)48/h17-18,21,27,29-30,45,48,52-53H,4-16,19-20,22-26H2,1-3H3,(H,40,46)(H,41,51)
InChIKeyQMWAVGNACRRMHZ-UHFFFAOYSA-N
MW775.94 g/mol
LogP4.64
Rot. Bonds23

About [4-[(1-hydroxy-2-oxoazepan-3-yl)amino]-4-oxobutan-2-yl] 2-[[2-(2,3-dihydroxyphenyl)-4-methyl-5H-1,3-oxazole-4-carbonyl]amino]-6-[dodecanoyl(hydroxy)amino]hexanoate

[4-[(1-hydroxy-2-oxoazepan-3-yl)amino]-4-oxobutan-2-yl] 2-[[2-(2,3-dihydroxyphenyl)-4-methyl-5H-1,3-oxazole-4-carbonyl]amino]-6-[dodecanoyl(hydroxy)amino]hexanoate (PubChem CID 135469231) has the molecular formula C39H61N5O11 and a molecular weight of 775.94 g/mol. Its IUPAC name is [4-[(1-hydroxy-2-oxoazepan-3-yl)amino]-4-oxobutan-2-yl] 2-[[2-(2,3-dihydroxyphenyl)-4-methyl-5H-1,3-oxazole-4-carbonyl]amino]-6-[dodecanoyl(hydroxy)amino]hexanoate.

Molecular Properties

Compound Name[4-[(1-hydroxy-2-oxoazepan-3-yl)amino]-4-oxobutan-2-yl] 2-[[2-(2,3-dihydroxyphenyl)-4-methyl-5H-1,3-oxazole-4-carbonyl]amino]-6-[dodecanoyl(hydroxy)amino]hexanoate
PubChem CID135469231
Molecular FormulaC39H61N5O11
Molecular Weight775.94 g/mol
Exact Mass775.44
IUPAC Name[4-[(1-hydroxy-2-oxoazepan-3-yl)amino]-4-oxobutan-2-yl] 2-[[2-(2,3-dihydroxyphenyl)-4-methyl-5H-1,3-oxazole-4-carbonyl]amino]-6-[dodecanoyl(hydroxy)amino]hexanoate
SMILESCCCCCCCCCCCC(=O)N(O)CCCCC(NC(=O)C1(C)COC(c2cccc(O)c2O)=N1)C(=O)OC(C)CC(=O)NC1CCCCN(O)C1=O
InChIInChI=1S/C39H61N5O11/c1-4-5-6-7-8-9-10-11-12-22-33(47)43(52)23-15-14-20-30(37(50)55-27(2)25-32(46)40-29-19-13-16-24-44(53)36(29)49)41-38(51)39(3)26-54-35(42-39)28-18-17-21-31(45)34(28)48/h17-18,21,27,29-30,45,48,52-53H,4-16,19-20,22-26H2,1-3H3,(H,40,46)(H,41,51)
InChIKeyQMWAVGNACRRMHZ-UHFFFAOYSA-N
XLogP4.64
TPSA227.63 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds23
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500775.94
LogP ≤ 54.64
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[(1-hydroxy-2-oxoazepan-3-yl)amino]-4-oxobutan-2-yl] 2-[[2-(2,3-dihydroxyphenyl)-4-methyl-5H-1,3-oxazole-4-carbonyl]amino]-6-[dodecanoyl(hydroxy)amino]hexanoate?
The IUPAC name of [4-[(1-hydroxy-2-oxoazepan-3-yl)amino]-4-oxobutan-2-yl] 2-[[2-(2,3-dihydroxyphenyl)-4-methyl-5H-1,3-oxazole-4-carbonyl]amino]-6-[dodecanoyl(hydroxy)amino]hexanoate (CID 135469231) is [4-[(1-hydroxy-2-oxoazepan-3-yl)amino]-4-oxobutan-2-yl] 2-[[2-(2,3-dihydroxyphenyl)-4-methyl-5H-1,3-oxazole-4-carbonyl]amino]-6-[dodecanoyl(hydroxy)amino]hexanoate.
What is the SMILES notation for [4-[(1-hydroxy-2-oxoazepan-3-yl)amino]-4-oxobutan-2-yl] 2-[[2-(2,3-dihydroxyphenyl)-4-methyl-5H-1,3-oxazole-4-carbonyl]amino]-6-[dodecanoyl(hydroxy)amino]hexanoate?
The canonical SMILES for [4-[(1-hydroxy-2-oxoazepan-3-yl)amino]-4-oxobutan-2-yl] 2-[[2-(2,3-dihydroxyphenyl)-4-methyl-5H-1,3-oxazole-4-carbonyl]amino]-6-[dodecanoyl(hydroxy)amino]hexanoate is CCCCCCCCCCCC(=O)N(O)CCCCC(NC(=O)C1(C)COC(c2cccc(O)c2O)=N1)C(=O)OC(C)CC(=O)NC1CCCCN(O)C1=O.
What is the InChIKey of [4-[(1-hydroxy-2-oxoazepan-3-yl)amino]-4-oxobutan-2-yl] 2-[[2-(2,3-dihydroxyphenyl)-4-methyl-5H-1,3-oxazole-4-carbonyl]amino]-6-[dodecanoyl(hydroxy)amino]hexanoate?
The InChIKey is QMWAVGNACRRMHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H61N5O11/c1-4-5-6-7-8-9-10-11-12-22-33(47)43(52)23-15-14-20-30(37(50)55-27(2)25-32(46)40-29-19-13-16-24-44(53)36(29)49)41-38(51)39(3)26-54-35(42-39)28-18-17-21-31(45)34(28)48/h17-18,21,27,29-30,45,48,52-53H,4-16,19-20,22-26H2,1-3H3,(H,40,46)(H,41,51).
What are the key properties of [4-[(1-hydroxy-2-oxoazepan-3-yl)amino]-4-oxobutan-2-yl] 2-[[2-(2,3-dihydroxyphenyl)-4-methyl-5H-1,3-oxazole-4-carbonyl]amino]-6-[dodecanoyl(hydroxy)amino]hexanoate?
[4-[(1-hydroxy-2-oxoazepan-3-yl)amino]-4-oxobutan-2-yl] 2-[[2-(2,3-dihydroxyphenyl)-4-methyl-5H-1,3-oxazole-4-carbonyl]amino]-6-[dodecanoyl(hydroxy)amino]hexanoate has a molecular weight of 775.94 g/mol, XLogP of 4.64, 23 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(1-hydroxy-2-oxoazepan-3-yl)amino]-4-oxobutan-2-yl] 2-[[2-(2,3-dihydroxyphenyl)-4-methyl-5H-1,3-oxazole-4-carbonyl]amino]-6-[dodecanoyl(hydroxy)amino]hexanoate is sourced from PubChem (CID 135469231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).