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

C39H61N5O10 — CID 162901365

IUPAC[(2R)-4-[[(3S)-1-hydroxy-2-oxoazepan-3-yl]amino]-4-oxobutan-2-yl] (2S)-6-[dodecanoyl(hydroxy)amino]-2-[[(4R)-2-(2-hydroxyphenyl)-4-methyl-5H-1,3-oxazole-4-carbonyl]amino]hexanoate
SMILESCCCCCCCCCCCC(=O)N(O)CCCC[C@H](NC(=O)[C@@]1(C)COC(c2ccccc2O)=N1)C(=O)O[C@H](C)CC(=O)N[C@H]1CCCCN(O)C1=O
InChIInChI=1S/C39H61N5O10/c1-4-5-6-7-8-9-10-11-12-23-34(47)43(51)24-17-16-21-31(41-38(50)39(3)27-53-35(42-39)29-19-13-14-22-32(29)45)37(49)54-28(2)26-33(46)40-30-20-15-18-25-44(52)36(30)48/h13-14,19,22,28,30-31,45,51-52H,4-12,15-18,20-21,23-27H2,1-3H3,(H,40,46)(H,41,50)/t28-,30+,31+,39-/m1/s1
InChIKeyURFDWSBPDLCXON-IJOISBNWSA-N
MW759.94 g/mol
LogP4.93
Rot. Bonds23

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

[(2R)-4-[[(3S)-1-hydroxy-2-oxoazepan-3-yl]amino]-4-oxobutan-2-yl] (2S)-6-[dodecanoyl(hydroxy)amino]-2-[[(4R)-2-(2-hydroxyphenyl)-4-methyl-5H-1,3-oxazole-4-carbonyl]amino]hexanoate (PubChem CID 162901365) has the molecular formula C39H61N5O10 and a molecular weight of 759.94 g/mol. Its IUPAC name is [(2R)-4-[[(3S)-1-hydroxy-2-oxoazepan-3-yl]amino]-4-oxobutan-2-yl] (2S)-6-[dodecanoyl(hydroxy)amino]-2-[[(4R)-2-(2-hydroxyphenyl)-4-methyl-5H-1,3-oxazole-4-carbonyl]amino]hexanoate.

Molecular Properties

Compound Name[(2R)-4-[[(3S)-1-hydroxy-2-oxoazepan-3-yl]amino]-4-oxobutan-2-yl] (2S)-6-[dodecanoyl(hydroxy)amino]-2-[[(4R)-2-(2-hydroxyphenyl)-4-methyl-5H-1,3-oxazole-4-carbonyl]amino]hexanoate
PubChem CID162901365
Molecular FormulaC39H61N5O10
Molecular Weight759.94 g/mol
Exact Mass759.44
IUPAC Name[(2R)-4-[[(3S)-1-hydroxy-2-oxoazepan-3-yl]amino]-4-oxobutan-2-yl] (2S)-6-[dodecanoyl(hydroxy)amino]-2-[[(4R)-2-(2-hydroxyphenyl)-4-methyl-5H-1,3-oxazole-4-carbonyl]amino]hexanoate
SMILESCCCCCCCCCCCC(=O)N(O)CCCC[C@H](NC(=O)[C@@]1(C)COC(c2ccccc2O)=N1)C(=O)O[C@H](C)CC(=O)N[C@H]1CCCCN(O)C1=O
InChIInChI=1S/C39H61N5O10/c1-4-5-6-7-8-9-10-11-12-23-34(47)43(51)24-17-16-21-31(41-38(50)39(3)27-53-35(42-39)29-19-13-14-22-32(29)45)37(49)54-28(2)26-33(46)40-30-20-15-18-25-44(52)36(30)48/h13-14,19,22,28,30-31,45,51-52H,4-12,15-18,20-21,23-27H2,1-3H3,(H,40,46)(H,41,50)/t28-,30+,31+,39-/m1/s1
InChIKeyURFDWSBPDLCXON-IJOISBNWSA-N
XLogP4.93
TPSA207.40 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds23
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500759.94
LogP ≤ 54.93
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [(2R)-4-[[(3S)-1-hydroxy-2-oxoazepan-3-yl]amino]-4-oxobutan-2-yl] (2S)-6-[dodecanoyl(hydroxy)amino]-2-[[(4R)-2-(2-hydroxyphenyl)-4-methyl-5H-1,3-oxazole-4-carbonyl]amino]hexanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(2R)-4-[[(3S)-1-hydroxy-2-oxoazepan-3-yl]amino]-4-oxobutan-2-yl] (2S)-6-[dodecanoyl(hydroxy)amino]-2-[[(4R)-2-(2-hydroxyphenyl)-4-methyl-5H-1,3-oxazole-4-carbonyl]amino]hexanoate?
The IUPAC name of [(2R)-4-[[(3S)-1-hydroxy-2-oxoazepan-3-yl]amino]-4-oxobutan-2-yl] (2S)-6-[dodecanoyl(hydroxy)amino]-2-[[(4R)-2-(2-hydroxyphenyl)-4-methyl-5H-1,3-oxazole-4-carbonyl]amino]hexanoate (CID 162901365) is [(2R)-4-[[(3S)-1-hydroxy-2-oxoazepan-3-yl]amino]-4-oxobutan-2-yl] (2S)-6-[dodecanoyl(hydroxy)amino]-2-[[(4R)-2-(2-hydroxyphenyl)-4-methyl-5H-1,3-oxazole-4-carbonyl]amino]hexanoate.
What is the SMILES notation for [(2R)-4-[[(3S)-1-hydroxy-2-oxoazepan-3-yl]amino]-4-oxobutan-2-yl] (2S)-6-[dodecanoyl(hydroxy)amino]-2-[[(4R)-2-(2-hydroxyphenyl)-4-methyl-5H-1,3-oxazole-4-carbonyl]amino]hexanoate?
The canonical SMILES for [(2R)-4-[[(3S)-1-hydroxy-2-oxoazepan-3-yl]amino]-4-oxobutan-2-yl] (2S)-6-[dodecanoyl(hydroxy)amino]-2-[[(4R)-2-(2-hydroxyphenyl)-4-methyl-5H-1,3-oxazole-4-carbonyl]amino]hexanoate is CCCCCCCCCCCC(=O)N(O)CCCC[C@H](NC(=O)[C@@]1(C)COC(c2ccccc2O)=N1)C(=O)O[C@H](C)CC(=O)N[C@H]1CCCCN(O)C1=O.
What is the InChIKey of [(2R)-4-[[(3S)-1-hydroxy-2-oxoazepan-3-yl]amino]-4-oxobutan-2-yl] (2S)-6-[dodecanoyl(hydroxy)amino]-2-[[(4R)-2-(2-hydroxyphenyl)-4-methyl-5H-1,3-oxazole-4-carbonyl]amino]hexanoate?
The InChIKey is URFDWSBPDLCXON-IJOISBNWSA-N. The full InChI is InChI=1S/C39H61N5O10/c1-4-5-6-7-8-9-10-11-12-23-34(47)43(51)24-17-16-21-31(41-38(50)39(3)27-53-35(42-39)29-19-13-14-22-32(29)45)37(49)54-28(2)26-33(46)40-30-20-15-18-25-44(52)36(30)48/h13-14,19,22,28,30-31,45,51-52H,4-12,15-18,20-21,23-27H2,1-3H3,(H,40,46)(H,41,50)/t28-,30+,31+,39-/m1/s1.
What are the key properties of [(2R)-4-[[(3S)-1-hydroxy-2-oxoazepan-3-yl]amino]-4-oxobutan-2-yl] (2S)-6-[dodecanoyl(hydroxy)amino]-2-[[(4R)-2-(2-hydroxyphenyl)-4-methyl-5H-1,3-oxazole-4-carbonyl]amino]hexanoate?
[(2R)-4-[[(3S)-1-hydroxy-2-oxoazepan-3-yl]amino]-4-oxobutan-2-yl] (2S)-6-[dodecanoyl(hydroxy)amino]-2-[[(4R)-2-(2-hydroxyphenyl)-4-methyl-5H-1,3-oxazole-4-carbonyl]amino]hexanoate has a molecular weight of 759.94 g/mol, XLogP of 4.93, 23 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-4-[[(3S)-1-hydroxy-2-oxoazepan-3-yl]amino]-4-oxobutan-2-yl] (2S)-6-[dodecanoyl(hydroxy)amino]-2-[[(4R)-2-(2-hydroxyphenyl)-4-methyl-5H-1,3-oxazole-4-carbonyl]amino]hexanoate is sourced from PubChem (CID 162901365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).