[1-[(1-hydroxy-2-oxoazepan-3-yl)amino]-2,2-dimethyl-1-oxododecan-3-yl] 6-[formyl(hydroxy)amino]-2-[[2-(2-hydroxyphenyl)-5-methyl-1,3-oxazole-4-carbonyl]amino]hexanoate

C38H57N5O10 — CID 135431069

IUPAC[1-[(1-hydroxy-2-oxoazepan-3-yl)amino]-2,2-dimethyl-1-oxododecan-3-yl] 6-[formyl(hydroxy)amino]-2-[[2-(2-hydroxyphenyl)-5-methyl-1,3-oxazole-4-carbonyl]amino]hexanoate
SMILESCCCCCCCCCC(OC(=O)C(CCCCN(O)C=O)NC(=O)c1nc(-c2ccccc2O)oc1C)C(C)(C)C(=O)NC1CCCCN(O)C1=O
InChIInChI=1S/C38H57N5O10/c1-5-6-7-8-9-10-11-22-31(38(3,4)37(49)40-28-19-15-17-24-43(51)35(28)47)53-36(48)29(20-14-16-23-42(50)25-44)39-33(46)32-26(2)52-34(41-32)27-18-12-13-21-30(27)45/h12-13,18,21,25,28-29,31,45,50-51H,5-11,14-17,19-20,22-24H2,1-4H3,(H,39,46)(H,40,49)
InChIKeyZZBSPTCNZDTZBR-UHFFFAOYSA-N
MW743.90 g/mol
LogP5.44
Rot. Bonds22

About [1-[(1-hydroxy-2-oxoazepan-3-yl)amino]-2,2-dimethyl-1-oxododecan-3-yl] 6-[formyl(hydroxy)amino]-2-[[2-(2-hydroxyphenyl)-5-methyl-1,3-oxazole-4-carbonyl]amino]hexanoate

[1-[(1-hydroxy-2-oxoazepan-3-yl)amino]-2,2-dimethyl-1-oxododecan-3-yl] 6-[formyl(hydroxy)amino]-2-[[2-(2-hydroxyphenyl)-5-methyl-1,3-oxazole-4-carbonyl]amino]hexanoate (PubChem CID 135431069) has the molecular formula C38H57N5O10 and a molecular weight of 743.90 g/mol. Its IUPAC name is [1-[(1-hydroxy-2-oxoazepan-3-yl)amino]-2,2-dimethyl-1-oxododecan-3-yl] 6-[formyl(hydroxy)amino]-2-[[2-(2-hydroxyphenyl)-5-methyl-1,3-oxazole-4-carbonyl]amino]hexanoate.

Molecular Properties

Compound Name[1-[(1-hydroxy-2-oxoazepan-3-yl)amino]-2,2-dimethyl-1-oxododecan-3-yl] 6-[formyl(hydroxy)amino]-2-[[2-(2-hydroxyphenyl)-5-methyl-1,3-oxazole-4-carbonyl]amino]hexanoate
PubChem CID135431069
Molecular FormulaC38H57N5O10
Molecular Weight743.90 g/mol
Exact Mass743.41
IUPAC Name[1-[(1-hydroxy-2-oxoazepan-3-yl)amino]-2,2-dimethyl-1-oxododecan-3-yl] 6-[formyl(hydroxy)amino]-2-[[2-(2-hydroxyphenyl)-5-methyl-1,3-oxazole-4-carbonyl]amino]hexanoate
SMILESCCCCCCCCCC(OC(=O)C(CCCCN(O)C=O)NC(=O)c1nc(-c2ccccc2O)oc1C)C(C)(C)C(=O)NC1CCCCN(O)C1=O
InChIInChI=1S/C38H57N5O10/c1-5-6-7-8-9-10-11-22-31(38(3,4)37(49)40-28-19-15-17-24-43(51)35(28)47)53-36(48)29(20-14-16-23-42(50)25-44)39-33(46)32-26(2)52-34(41-32)27-18-12-13-21-30(27)45/h12-13,18,21,25,28-29,31,45,50-51H,5-11,14-17,19-20,22-24H2,1-4H3,(H,39,46)(H,40,49)
InChIKeyZZBSPTCNZDTZBR-UHFFFAOYSA-N
XLogP5.44
TPSA211.84 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds22
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500743.90
LogP ≤ 55.44
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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]-2,2-dimethyl-1-oxododecan-3-yl] 6-[formyl(hydroxy)amino]-2-[[2-(2-hydroxyphenyl)-5-methyl-1,3-oxazole-4-carbonyl]amino]hexanoate?
The IUPAC name of [1-[(1-hydroxy-2-oxoazepan-3-yl)amino]-2,2-dimethyl-1-oxododecan-3-yl] 6-[formyl(hydroxy)amino]-2-[[2-(2-hydroxyphenyl)-5-methyl-1,3-oxazole-4-carbonyl]amino]hexanoate (CID 135431069) is [1-[(1-hydroxy-2-oxoazepan-3-yl)amino]-2,2-dimethyl-1-oxododecan-3-yl] 6-[formyl(hydroxy)amino]-2-[[2-(2-hydroxyphenyl)-5-methyl-1,3-oxazole-4-carbonyl]amino]hexanoate.
What is the SMILES notation for [1-[(1-hydroxy-2-oxoazepan-3-yl)amino]-2,2-dimethyl-1-oxododecan-3-yl] 6-[formyl(hydroxy)amino]-2-[[2-(2-hydroxyphenyl)-5-methyl-1,3-oxazole-4-carbonyl]amino]hexanoate?
The canonical SMILES for [1-[(1-hydroxy-2-oxoazepan-3-yl)amino]-2,2-dimethyl-1-oxododecan-3-yl] 6-[formyl(hydroxy)amino]-2-[[2-(2-hydroxyphenyl)-5-methyl-1,3-oxazole-4-carbonyl]amino]hexanoate is CCCCCCCCCC(OC(=O)C(CCCCN(O)C=O)NC(=O)c1nc(-c2ccccc2O)oc1C)C(C)(C)C(=O)NC1CCCCN(O)C1=O.
What is the InChIKey of [1-[(1-hydroxy-2-oxoazepan-3-yl)amino]-2,2-dimethyl-1-oxododecan-3-yl] 6-[formyl(hydroxy)amino]-2-[[2-(2-hydroxyphenyl)-5-methyl-1,3-oxazole-4-carbonyl]amino]hexanoate?
The InChIKey is ZZBSPTCNZDTZBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H57N5O10/c1-5-6-7-8-9-10-11-22-31(38(3,4)37(49)40-28-19-15-17-24-43(51)35(28)47)53-36(48)29(20-14-16-23-42(50)25-44)39-33(46)32-26(2)52-34(41-32)27-18-12-13-21-30(27)45/h12-13,18,21,25,28-29,31,45,50-51H,5-11,14-17,19-20,22-24H2,1-4H3,(H,39,46)(H,40,49).
What are the key properties of [1-[(1-hydroxy-2-oxoazepan-3-yl)amino]-2,2-dimethyl-1-oxododecan-3-yl] 6-[formyl(hydroxy)amino]-2-[[2-(2-hydroxyphenyl)-5-methyl-1,3-oxazole-4-carbonyl]amino]hexanoate?
[1-[(1-hydroxy-2-oxoazepan-3-yl)amino]-2,2-dimethyl-1-oxododecan-3-yl] 6-[formyl(hydroxy)amino]-2-[[2-(2-hydroxyphenyl)-5-methyl-1,3-oxazole-4-carbonyl]amino]hexanoate has a molecular weight of 743.90 g/mol, XLogP of 5.44, 22 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]-2,2-dimethyl-1-oxododecan-3-yl] 6-[formyl(hydroxy)amino]-2-[[2-(2-hydroxyphenyl)-5-methyl-1,3-oxazole-4-carbonyl]amino]hexanoate is sourced from PubChem (CID 135431069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).