3-[2-[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]ethylamino]-N-[4-[[[(2R)-2-hydroxy-2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]amino]methyl]phenyl]propanamide

C37H43N5O6S — CID 44815064

IUPAC3-[2-[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]ethylamino]-N-[4-[[[(2R)-2-hydroxy-2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]amino]methyl]phenyl]propanamide
SMILESO=C(CCNCCc1cnc([C@](O)(c2ccccc2)C2CCCCC2)o1)Nc1ccc(CNC[C@H](O)c2ccc(O)c3[nH]c(=O)sc23)cc1
InChIInChI=1S/C37H43N5O6S/c43-30-16-15-29(34-33(30)42-36(46)49-34)31(44)23-39-21-24-11-13-27(14-12-24)41-32(45)18-20-38-19-17-28-22-40-35(48-28)37(47,25-7-3-1-4-8-25)26-9-5-2-6-10-26/h1,3-4,7-8,11-16,22,26,31,38-39,43-44,47H,2,5-6,9-10,17-21,23H2,(H,41,45)(H,42,46)/t31-,37-/m0/s1
InChIKeyQIKNRVHTJKMQSR-WOGQQFDQSA-N
MW685.85 g/mol
LogP5.08
Rot. Bonds15

About 3-[2-[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]ethylamino]-N-[4-[[[(2R)-2-hydroxy-2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]amino]methyl]phenyl]propanamide

3-[2-[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]ethylamino]-N-[4-[[[(2R)-2-hydroxy-2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]amino]methyl]phenyl]propanamide (PubChem CID 44815064) has the molecular formula C37H43N5O6S and a molecular weight of 685.85 g/mol. Its IUPAC name is 3-[2-[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]ethylamino]-N-[4-[[[(2R)-2-hydroxy-2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]amino]methyl]phenyl]propanamide.

Molecular Properties

Compound Name3-[2-[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]ethylamino]-N-[4-[[[(2R)-2-hydroxy-2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]amino]methyl]phenyl]propanamide
PubChem CID44815064
Molecular FormulaC37H43N5O6S
Molecular Weight685.85 g/mol
Exact Mass685.29
IUPAC Name3-[2-[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]ethylamino]-N-[4-[[[(2R)-2-hydroxy-2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]amino]methyl]phenyl]propanamide
SMILESO=C(CCNCCc1cnc([C@](O)(c2ccccc2)C2CCCCC2)o1)Nc1ccc(CNC[C@H](O)c2ccc(O)c3[nH]c(=O)sc23)cc1
InChIInChI=1S/C37H43N5O6S/c43-30-16-15-29(34-33(30)42-36(46)49-34)31(44)23-39-21-24-11-13-27(14-12-24)41-32(45)18-20-38-19-17-28-22-40-35(48-28)37(47,25-7-3-1-4-8-25)26-9-5-2-6-10-26/h1,3-4,7-8,11-16,22,26,31,38-39,43-44,47H,2,5-6,9-10,17-21,23H2,(H,41,45)(H,42,46)/t31-,37-/m0/s1
InChIKeyQIKNRVHTJKMQSR-WOGQQFDQSA-N
XLogP5.08
TPSA172.74 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500685.85
LogP ≤ 55.08
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 3-[2-[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]ethylamino]-N-[4-[[[(2R)-2-hydroxy-2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]amino]methyl]phenyl]propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]ethylamino]-N-[4-[[[(2R)-2-hydroxy-2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]amino]methyl]phenyl]propanamide?
The IUPAC name of 3-[2-[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]ethylamino]-N-[4-[[[(2R)-2-hydroxy-2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]amino]methyl]phenyl]propanamide (CID 44815064) is 3-[2-[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]ethylamino]-N-[4-[[[(2R)-2-hydroxy-2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]amino]methyl]phenyl]propanamide.
What is the SMILES notation for 3-[2-[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]ethylamino]-N-[4-[[[(2R)-2-hydroxy-2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]amino]methyl]phenyl]propanamide?
The canonical SMILES for 3-[2-[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]ethylamino]-N-[4-[[[(2R)-2-hydroxy-2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]amino]methyl]phenyl]propanamide is O=C(CCNCCc1cnc([C@](O)(c2ccccc2)C2CCCCC2)o1)Nc1ccc(CNC[C@H](O)c2ccc(O)c3[nH]c(=O)sc23)cc1.
What is the InChIKey of 3-[2-[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]ethylamino]-N-[4-[[[(2R)-2-hydroxy-2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]amino]methyl]phenyl]propanamide?
The InChIKey is QIKNRVHTJKMQSR-WOGQQFDQSA-N. The full InChI is InChI=1S/C37H43N5O6S/c43-30-16-15-29(34-33(30)42-36(46)49-34)31(44)23-39-21-24-11-13-27(14-12-24)41-32(45)18-20-38-19-17-28-22-40-35(48-28)37(47,25-7-3-1-4-8-25)26-9-5-2-6-10-26/h1,3-4,7-8,11-16,22,26,31,38-39,43-44,47H,2,5-6,9-10,17-21,23H2,(H,41,45)(H,42,46)/t31-,37-/m0/s1.
What are the key properties of 3-[2-[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]ethylamino]-N-[4-[[[(2R)-2-hydroxy-2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]amino]methyl]phenyl]propanamide?
3-[2-[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]ethylamino]-N-[4-[[[(2R)-2-hydroxy-2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]amino]methyl]phenyl]propanamide has a molecular weight of 685.85 g/mol, XLogP of 5.08, 15 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]ethylamino]-N-[4-[[[(2R)-2-hydroxy-2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]amino]methyl]phenyl]propanamide is sourced from PubChem (CID 44815064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).