N'-hydroxy-N'-[5-[[(4S)-2-(2-hydroxyphenyl)-4,5-dihydro-1,3-oxazole-4-carbonyl]amino]pentyl]-N-[5-[hydroxy-[(Z)-tetradec-2-enoyl]amino]pentyl]butanediamide

C38H61N5O8 — CID 135611072

IUPACN'-hydroxy-N'-[5-[[(4S)-2-(2-hydroxyphenyl)-4,5-dihydro-1,3-oxazole-4-carbonyl]amino]pentyl]-N-[5-[hydroxy-[(Z)-tetradec-2-enoyl]amino]pentyl]butanediamide
SMILESCCCCCCCCCCC/C=C\C(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)[C@@H]1COC(c2ccccc2O)=N1
InChIInChI=1S/C38H61N5O8/c1-2-3-4-5-6-7-8-9-10-11-14-23-35(46)42(49)28-19-12-17-26-39-34(45)24-25-36(47)43(50)29-20-13-18-27-40-37(48)32-30-51-38(41-32)31-21-15-16-22-33(31)44/h14-16,21-23,32,44,49-50H,2-13,17-20,24-30H2,1H3,(H,39,45)(H,40,48)/b23-14-/t32-/m0/s1
InChIKeyXWMNRKXRGYSMGY-YWIDYDFISA-N
MW715.93 g/mol
LogP5.80
Rot. Bonds28

About N'-hydroxy-N'-[5-[[(4S)-2-(2-hydroxyphenyl)-4,5-dihydro-1,3-oxazole-4-carbonyl]amino]pentyl]-N-[5-[hydroxy-[(Z)-tetradec-2-enoyl]amino]pentyl]butanediamide

N'-hydroxy-N'-[5-[[(4S)-2-(2-hydroxyphenyl)-4,5-dihydro-1,3-oxazole-4-carbonyl]amino]pentyl]-N-[5-[hydroxy-[(Z)-tetradec-2-enoyl]amino]pentyl]butanediamide (PubChem CID 135611072) has the molecular formula C38H61N5O8 and a molecular weight of 715.93 g/mol. Its IUPAC name is N'-hydroxy-N'-[5-[[(4S)-2-(2-hydroxyphenyl)-4,5-dihydro-1,3-oxazole-4-carbonyl]amino]pentyl]-N-[5-[hydroxy-[(Z)-tetradec-2-enoyl]amino]pentyl]butanediamide.

Molecular Properties

Compound NameN'-hydroxy-N'-[5-[[(4S)-2-(2-hydroxyphenyl)-4,5-dihydro-1,3-oxazole-4-carbonyl]amino]pentyl]-N-[5-[hydroxy-[(Z)-tetradec-2-enoyl]amino]pentyl]butanediamide
PubChem CID135611072
Molecular FormulaC38H61N5O8
Molecular Weight715.93 g/mol
Exact Mass715.45
IUPAC NameN'-hydroxy-N'-[5-[[(4S)-2-(2-hydroxyphenyl)-4,5-dihydro-1,3-oxazole-4-carbonyl]amino]pentyl]-N-[5-[hydroxy-[(Z)-tetradec-2-enoyl]amino]pentyl]butanediamide
SMILESCCCCCCCCCCC/C=C\C(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)[C@@H]1COC(c2ccccc2O)=N1
InChIInChI=1S/C38H61N5O8/c1-2-3-4-5-6-7-8-9-10-11-14-23-35(46)42(49)28-19-12-17-26-39-34(45)24-25-36(47)43(50)29-20-13-18-27-40-37(48)32-30-51-38(41-32)31-21-15-16-22-33(31)44/h14-16,21-23,32,44,49-50H,2-13,17-20,24-30H2,1H3,(H,39,45)(H,40,48)/b23-14-/t32-/m0/s1
InChIKeyXWMNRKXRGYSMGY-YWIDYDFISA-N
XLogP5.80
TPSA181.10 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds28
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500715.93
LogP ≤ 55.80
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', '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 N'-hydroxy-N'-[5-[[(4S)-2-(2-hydroxyphenyl)-4,5-dihydro-1,3-oxazole-4-carbonyl]amino]pentyl]-N-[5-[hydroxy-[(Z)-tetradec-2-enoyl]amino]pentyl]butanediamide?
The IUPAC name of N'-hydroxy-N'-[5-[[(4S)-2-(2-hydroxyphenyl)-4,5-dihydro-1,3-oxazole-4-carbonyl]amino]pentyl]-N-[5-[hydroxy-[(Z)-tetradec-2-enoyl]amino]pentyl]butanediamide (CID 135611072) is N'-hydroxy-N'-[5-[[(4S)-2-(2-hydroxyphenyl)-4,5-dihydro-1,3-oxazole-4-carbonyl]amino]pentyl]-N-[5-[hydroxy-[(Z)-tetradec-2-enoyl]amino]pentyl]butanediamide.
What is the SMILES notation for N'-hydroxy-N'-[5-[[(4S)-2-(2-hydroxyphenyl)-4,5-dihydro-1,3-oxazole-4-carbonyl]amino]pentyl]-N-[5-[hydroxy-[(Z)-tetradec-2-enoyl]amino]pentyl]butanediamide?
The canonical SMILES for N'-hydroxy-N'-[5-[[(4S)-2-(2-hydroxyphenyl)-4,5-dihydro-1,3-oxazole-4-carbonyl]amino]pentyl]-N-[5-[hydroxy-[(Z)-tetradec-2-enoyl]amino]pentyl]butanediamide is CCCCCCCCCCC/C=C\C(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)[C@@H]1COC(c2ccccc2O)=N1.
What is the InChIKey of N'-hydroxy-N'-[5-[[(4S)-2-(2-hydroxyphenyl)-4,5-dihydro-1,3-oxazole-4-carbonyl]amino]pentyl]-N-[5-[hydroxy-[(Z)-tetradec-2-enoyl]amino]pentyl]butanediamide?
The InChIKey is XWMNRKXRGYSMGY-YWIDYDFISA-N. The full InChI is InChI=1S/C38H61N5O8/c1-2-3-4-5-6-7-8-9-10-11-14-23-35(46)42(49)28-19-12-17-26-39-34(45)24-25-36(47)43(50)29-20-13-18-27-40-37(48)32-30-51-38(41-32)31-21-15-16-22-33(31)44/h14-16,21-23,32,44,49-50H,2-13,17-20,24-30H2,1H3,(H,39,45)(H,40,48)/b23-14-/t32-/m0/s1.
What are the key properties of N'-hydroxy-N'-[5-[[(4S)-2-(2-hydroxyphenyl)-4,5-dihydro-1,3-oxazole-4-carbonyl]amino]pentyl]-N-[5-[hydroxy-[(Z)-tetradec-2-enoyl]amino]pentyl]butanediamide?
N'-hydroxy-N'-[5-[[(4S)-2-(2-hydroxyphenyl)-4,5-dihydro-1,3-oxazole-4-carbonyl]amino]pentyl]-N-[5-[hydroxy-[(Z)-tetradec-2-enoyl]amino]pentyl]butanediamide has a molecular weight of 715.93 g/mol, XLogP of 5.80, 28 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-N'-[5-[[(4S)-2-(2-hydroxyphenyl)-4,5-dihydro-1,3-oxazole-4-carbonyl]amino]pentyl]-N-[5-[hydroxy-[(Z)-tetradec-2-enoyl]amino]pentyl]butanediamide is sourced from PubChem (CID 135611072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).