3-[2-[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]ethyl-methylamino]-N-[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenyl]propanamide

C40H47N5O6 — CID 44815063

IUPAC3-[2-[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]ethyl-methylamino]-N-[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenyl]propanamide
SMILESCN(CCC(=O)Nc1ccc(CNC[C@H](O)c2ccc(O)c3[nH]c(=O)ccc23)cc1)CCc1cnc([C@](O)(c2ccccc2)C2CCCCC2)o1
InChIInChI=1S/C40H47N5O6/c1-45(22-20-31-25-42-39(51-31)40(50,28-8-4-2-5-9-28)29-10-6-3-7-11-29)23-21-37(49)43-30-14-12-27(13-15-30)24-41-26-35(47)32-16-18-34(46)38-33(32)17-19-36(48)44-38/h2,4-5,8-9,12-19,25,29,35,41,46-47,50H,3,6-7,10-11,20-24,26H2,1H3,(H,43,49)(H,44,48)/t35-,40-/m0/s1
InChIKeyRLODVCIZCYVDCG-HQLCXMBOSA-N
MW693.85 g/mol
LogP5.36
Rot. Bonds15

About 3-[2-[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]ethyl-methylamino]-N-[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-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-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenyl]propanamide (PubChem CID 44815063) has the molecular formula C40H47N5O6 and a molecular weight of 693.85 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-(8-hydroxy-2-oxo-1H-quinolin-5-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-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenyl]propanamide
PubChem CID44815063
Molecular FormulaC40H47N5O6
Molecular Weight693.85 g/mol
Exact Mass693.35
IUPAC Name3-[2-[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]ethyl-methylamino]-N-[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenyl]propanamide
SMILESCN(CCC(=O)Nc1ccc(CNC[C@H](O)c2ccc(O)c3[nH]c(=O)ccc23)cc1)CCc1cnc([C@](O)(c2ccccc2)C2CCCCC2)o1
InChIInChI=1S/C40H47N5O6/c1-45(22-20-31-25-42-39(51-31)40(50,28-8-4-2-5-9-28)29-10-6-3-7-11-29)23-21-37(49)43-30-14-12-27(13-15-30)24-41-26-35(47)32-16-18-34(46)38-33(32)17-19-36(48)44-38/h2,4-5,8-9,12-19,25,29,35,41,46-47,50H,3,6-7,10-11,20-24,26H2,1H3,(H,43,49)(H,44,48)/t35-,40-/m0/s1
InChIKeyRLODVCIZCYVDCG-HQLCXMBOSA-N
XLogP5.36
TPSA163.95 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500693.85
LogP ≤ 55.36
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Analyze 3-[2-[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]ethyl-methylamino]-N-[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-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-(8-hydroxy-2-oxo-1H-quinolin-5-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-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenyl]propanamide (CID 44815063) is 3-[2-[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]ethyl-methylamino]-N-[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-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-(8-hydroxy-2-oxo-1H-quinolin-5-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-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenyl]propanamide is CN(CCC(=O)Nc1ccc(CNC[C@H](O)c2ccc(O)c3[nH]c(=O)ccc23)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-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenyl]propanamide?
The InChIKey is RLODVCIZCYVDCG-HQLCXMBOSA-N. The full InChI is InChI=1S/C40H47N5O6/c1-45(22-20-31-25-42-39(51-31)40(50,28-8-4-2-5-9-28)29-10-6-3-7-11-29)23-21-37(49)43-30-14-12-27(13-15-30)24-41-26-35(47)32-16-18-34(46)38-33(32)17-19-36(48)44-38/h2,4-5,8-9,12-19,25,29,35,41,46-47,50H,3,6-7,10-11,20-24,26H2,1H3,(H,43,49)(H,44,48)/t35-,40-/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-(8-hydroxy-2-oxo-1H-quinolin-5-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-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenyl]propanamide has a molecular weight of 693.85 g/mol, XLogP of 5.36, 15 rotatable bonds, 6 hydrogen bond donors, and 9 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-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenyl]propanamide is sourced from PubChem (CID 44815063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).