[1-[(1-hydroxy-2-oxoazepan-3-yl)amino]-2-methyl-1-oxoicosan-3-yl] 6-[acetyl(hydroxy)amino]-2-[[2-(2-hydroxyphenyl)-5-methyl-4,5-dihydro-1,3-oxazole-4-carbonyl]amino]hexanoate

C46H75N5O10 — CID 135475816

IUPAC[1-[(1-hydroxy-2-oxoazepan-3-yl)amino]-2-methyl-1-oxoicosan-3-yl] 6-[acetyl(hydroxy)amino]-2-[[2-(2-hydroxyphenyl)-5-methyl-4,5-dihydro-1,3-oxazole-4-carbonyl]amino]hexanoate
SMILESCCCCCCCCCCCCCCCCCC(OC(=O)C(CCCCN(O)C(C)=O)NC(=O)C1N=C(c2ccccc2O)OC1C)C(C)C(=O)NC1CCCCN(O)C1=O
InChIInChI=1S/C46H75N5O10/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30-40(33(2)42(54)47-37-27-22-25-32-51(59)45(37)56)61-46(57)38(28-23-24-31-50(58)35(4)52)48-43(55)41-34(3)60-44(49-41)36-26-20-21-29-39(36)53/h20-21,26,29,33-34,37-38,40-41,53,58-59H,5-19,22-25,27-28,30-32H2,1-4H3,(H,47,54)(H,48,55)
InChIKeyGBIGGYKLEWXBNY-UHFFFAOYSA-N
MW858.13 g/mol
LogP7.51
Rot. Bonds29

About [1-[(1-hydroxy-2-oxoazepan-3-yl)amino]-2-methyl-1-oxoicosan-3-yl] 6-[acetyl(hydroxy)amino]-2-[[2-(2-hydroxyphenyl)-5-methyl-4,5-dihydro-1,3-oxazole-4-carbonyl]amino]hexanoate

[1-[(1-hydroxy-2-oxoazepan-3-yl)amino]-2-methyl-1-oxoicosan-3-yl] 6-[acetyl(hydroxy)amino]-2-[[2-(2-hydroxyphenyl)-5-methyl-4,5-dihydro-1,3-oxazole-4-carbonyl]amino]hexanoate (PubChem CID 135475816) has the molecular formula C46H75N5O10 and a molecular weight of 858.13 g/mol. Its IUPAC name is [1-[(1-hydroxy-2-oxoazepan-3-yl)amino]-2-methyl-1-oxoicosan-3-yl] 6-[acetyl(hydroxy)amino]-2-[[2-(2-hydroxyphenyl)-5-methyl-4,5-dihydro-1,3-oxazole-4-carbonyl]amino]hexanoate.

Molecular Properties

Compound Name[1-[(1-hydroxy-2-oxoazepan-3-yl)amino]-2-methyl-1-oxoicosan-3-yl] 6-[acetyl(hydroxy)amino]-2-[[2-(2-hydroxyphenyl)-5-methyl-4,5-dihydro-1,3-oxazole-4-carbonyl]amino]hexanoate
PubChem CID135475816
Molecular FormulaC46H75N5O10
Molecular Weight858.13 g/mol
Exact Mass857.55
IUPAC Name[1-[(1-hydroxy-2-oxoazepan-3-yl)amino]-2-methyl-1-oxoicosan-3-yl] 6-[acetyl(hydroxy)amino]-2-[[2-(2-hydroxyphenyl)-5-methyl-4,5-dihydro-1,3-oxazole-4-carbonyl]amino]hexanoate
SMILESCCCCCCCCCCCCCCCCCC(OC(=O)C(CCCCN(O)C(C)=O)NC(=O)C1N=C(c2ccccc2O)OC1C)C(C)C(=O)NC1CCCCN(O)C1=O
InChIInChI=1S/C46H75N5O10/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30-40(33(2)42(54)47-37-27-22-25-32-51(59)45(37)56)61-46(57)38(28-23-24-31-50(58)35(4)52)48-43(55)41-34(3)60-44(49-41)36-26-20-21-29-39(36)53/h20-21,26,29,33-34,37-38,40-41,53,58-59H,5-19,22-25,27-28,30-32H2,1-4H3,(H,47,54)(H,48,55)
InChIKeyGBIGGYKLEWXBNY-UHFFFAOYSA-N
XLogP7.51
TPSA207.40 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds29
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500858.13
LogP ≤ 57.51
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'}

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Frequently Asked Questions

What is the IUPAC name of [1-[(1-hydroxy-2-oxoazepan-3-yl)amino]-2-methyl-1-oxoicosan-3-yl] 6-[acetyl(hydroxy)amino]-2-[[2-(2-hydroxyphenyl)-5-methyl-4,5-dihydro-1,3-oxazole-4-carbonyl]amino]hexanoate?
The IUPAC name of [1-[(1-hydroxy-2-oxoazepan-3-yl)amino]-2-methyl-1-oxoicosan-3-yl] 6-[acetyl(hydroxy)amino]-2-[[2-(2-hydroxyphenyl)-5-methyl-4,5-dihydro-1,3-oxazole-4-carbonyl]amino]hexanoate (CID 135475816) is [1-[(1-hydroxy-2-oxoazepan-3-yl)amino]-2-methyl-1-oxoicosan-3-yl] 6-[acetyl(hydroxy)amino]-2-[[2-(2-hydroxyphenyl)-5-methyl-4,5-dihydro-1,3-oxazole-4-carbonyl]amino]hexanoate.
What is the SMILES notation for [1-[(1-hydroxy-2-oxoazepan-3-yl)amino]-2-methyl-1-oxoicosan-3-yl] 6-[acetyl(hydroxy)amino]-2-[[2-(2-hydroxyphenyl)-5-methyl-4,5-dihydro-1,3-oxazole-4-carbonyl]amino]hexanoate?
The canonical SMILES for [1-[(1-hydroxy-2-oxoazepan-3-yl)amino]-2-methyl-1-oxoicosan-3-yl] 6-[acetyl(hydroxy)amino]-2-[[2-(2-hydroxyphenyl)-5-methyl-4,5-dihydro-1,3-oxazole-4-carbonyl]amino]hexanoate is CCCCCCCCCCCCCCCCCC(OC(=O)C(CCCCN(O)C(C)=O)NC(=O)C1N=C(c2ccccc2O)OC1C)C(C)C(=O)NC1CCCCN(O)C1=O.
What is the InChIKey of [1-[(1-hydroxy-2-oxoazepan-3-yl)amino]-2-methyl-1-oxoicosan-3-yl] 6-[acetyl(hydroxy)amino]-2-[[2-(2-hydroxyphenyl)-5-methyl-4,5-dihydro-1,3-oxazole-4-carbonyl]amino]hexanoate?
The InChIKey is GBIGGYKLEWXBNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H75N5O10/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30-40(33(2)42(54)47-37-27-22-25-32-51(59)45(37)56)61-46(57)38(28-23-24-31-50(58)35(4)52)48-43(55)41-34(3)60-44(49-41)36-26-20-21-29-39(36)53/h20-21,26,29,33-34,37-38,40-41,53,58-59H,5-19,22-25,27-28,30-32H2,1-4H3,(H,47,54)(H,48,55).
What are the key properties of [1-[(1-hydroxy-2-oxoazepan-3-yl)amino]-2-methyl-1-oxoicosan-3-yl] 6-[acetyl(hydroxy)amino]-2-[[2-(2-hydroxyphenyl)-5-methyl-4,5-dihydro-1,3-oxazole-4-carbonyl]amino]hexanoate?
[1-[(1-hydroxy-2-oxoazepan-3-yl)amino]-2-methyl-1-oxoicosan-3-yl] 6-[acetyl(hydroxy)amino]-2-[[2-(2-hydroxyphenyl)-5-methyl-4,5-dihydro-1,3-oxazole-4-carbonyl]amino]hexanoate has a molecular weight of 858.13 g/mol, XLogP of 7.51, 29 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(1-hydroxy-2-oxoazepan-3-yl)amino]-2-methyl-1-oxoicosan-3-yl] 6-[acetyl(hydroxy)amino]-2-[[2-(2-hydroxyphenyl)-5-methyl-4,5-dihydro-1,3-oxazole-4-carbonyl]amino]hexanoate is sourced from PubChem (CID 135475816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).