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

C38H45N5O6S — CID 25016527

IUPAC3-[2-[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]ethyl-methylamino]-N-[4-[[[(2R)-2-hydroxy-2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]amino]methyl]phenyl]propanamide
SMILESCN(CCC(=O)Nc1ccc(CNC[C@H](O)c2ccc(O)c3[nH]c(=O)sc23)cc1)CCc1cnc([C@](O)(c2ccccc2)C2CCCCC2)o1
InChIInChI=1S/C38H45N5O6S/c1-43(20-18-29-23-40-36(49-29)38(48,26-8-4-2-5-9-26)27-10-6-3-7-11-27)21-19-33(46)41-28-14-12-25(13-15-28)22-39-24-32(45)30-16-17-31(44)34-35(30)50-37(47)42-34/h2,4-5,8-9,12-17,23,27,32,39,44-45,48H,3,6-7,10-11,18-22,24H2,1H3,(H,41,46)(H,42,47)/t32-,38-/m0/s1
InChIKeyYXMTUMCRAPWFJP-YAYIQTBWSA-N
MW699.87 g/mol
LogP5.43
Rot. Bonds15

About 3-[2-[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]ethyl-methylamino]-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]ethyl-methylamino]-N-[4-[[[(2R)-2-hydroxy-2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]amino]methyl]phenyl]propanamide (PubChem CID 25016527) has the molecular formula C38H45N5O6S and a molecular weight of 699.87 g/mol. Its IUPAC name is 3-[2-[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]ethyl-methylamino]-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]ethyl-methylamino]-N-[4-[[[(2R)-2-hydroxy-2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]amino]methyl]phenyl]propanamide
PubChem CID25016527
Molecular FormulaC38H45N5O6S
Molecular Weight699.87 g/mol
Exact Mass699.31
IUPAC Name3-[2-[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]ethyl-methylamino]-N-[4-[[[(2R)-2-hydroxy-2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]amino]methyl]phenyl]propanamide
SMILESCN(CCC(=O)Nc1ccc(CNC[C@H](O)c2ccc(O)c3[nH]c(=O)sc23)cc1)CCc1cnc([C@](O)(c2ccccc2)C2CCCCC2)o1
InChIInChI=1S/C38H45N5O6S/c1-43(20-18-29-23-40-36(49-29)38(48,26-8-4-2-5-9-26)27-10-6-3-7-11-27)21-19-33(46)41-28-14-12-25(13-15-28)22-39-24-32(45)30-16-17-31(44)34-35(30)50-37(47)42-34/h2,4-5,8-9,12-17,23,27,32,39,44-45,48H,3,6-7,10-11,18-22,24H2,1H3,(H,41,46)(H,42,47)/t32-,38-/m0/s1
InChIKeyYXMTUMCRAPWFJP-YAYIQTBWSA-N
XLogP5.43
TPSA163.95 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500699.87
LogP ≤ 55.43
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Analyze 3-[2-[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]ethyl-methylamino]-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]ethyl-methylamino]-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]ethyl-methylamino]-N-[4-[[[(2R)-2-hydroxy-2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]amino]methyl]phenyl]propanamide (CID 25016527) is 3-[2-[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]ethyl-methylamino]-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]ethyl-methylamino]-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]ethyl-methylamino]-N-[4-[[[(2R)-2-hydroxy-2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]amino]methyl]phenyl]propanamide is CN(CCC(=O)Nc1ccc(CNC[C@H](O)c2ccc(O)c3[nH]c(=O)sc23)cc1)CCc1cnc([C@](O)(c2ccccc2)C2CCCCC2)o1.
What is the InChIKey of 3-[2-[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]ethyl-methylamino]-N-[4-[[[(2R)-2-hydroxy-2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]amino]methyl]phenyl]propanamide?
The InChIKey is YXMTUMCRAPWFJP-YAYIQTBWSA-N. The full InChI is InChI=1S/C38H45N5O6S/c1-43(20-18-29-23-40-36(49-29)38(48,26-8-4-2-5-9-26)27-10-6-3-7-11-27)21-19-33(46)41-28-14-12-25(13-15-28)22-39-24-32(45)30-16-17-31(44)34-35(30)50-37(47)42-34/h2,4-5,8-9,12-17,23,27,32,39,44-45,48H,3,6-7,10-11,18-22,24H2,1H3,(H,41,46)(H,42,47)/t32-,38-/m0/s1.
What are the key properties of 3-[2-[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]ethyl-methylamino]-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]ethyl-methylamino]-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 699.87 g/mol, XLogP of 5.43, 15 rotatable bonds, 6 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]ethyl-methylamino]-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 25016527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).