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

C39H45N5O6 — CID 44815065

IUPAC3-[2-[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]ethylamino]-N-[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-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)ccc23)cc1
InChIInChI=1S/C39H45N5O6/c45-33-17-15-31(32-16-18-35(47)44-37(32)33)34(46)25-41-23-26-11-13-29(14-12-26)43-36(48)20-22-40-21-19-30-24-42-38(50-30)39(49,27-7-3-1-4-8-27)28-9-5-2-6-10-28/h1,3-4,7-8,11-18,24,28,34,40-41,45-46,49H,2,5-6,9-10,19-23,25H2,(H,43,48)(H,44,47)/t34-,39-/m0/s1
InChIKeyDMVUDMMDFPAIME-FPCLRPRSSA-N
MW679.82 g/mol
LogP5.02
Rot. Bonds15

About 3-[2-[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]ethylamino]-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]ethylamino]-N-[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenyl]propanamide (PubChem CID 44815065) has the molecular formula C39H45N5O6 and a molecular weight of 679.82 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-(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]ethylamino]-N-[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenyl]propanamide
PubChem CID44815065
Molecular FormulaC39H45N5O6
Molecular Weight679.82 g/mol
Exact Mass679.34
IUPAC Name3-[2-[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]ethylamino]-N-[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-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)ccc23)cc1
InChIInChI=1S/C39H45N5O6/c45-33-17-15-31(32-16-18-35(47)44-37(32)33)34(46)25-41-23-26-11-13-29(14-12-26)43-36(48)20-22-40-21-19-30-24-42-38(50-30)39(49,27-7-3-1-4-8-27)28-9-5-2-6-10-28/h1,3-4,7-8,11-18,24,28,34,40-41,45-46,49H,2,5-6,9-10,19-23,25H2,(H,43,48)(H,44,47)/t34-,39-/m0/s1
InChIKeyDMVUDMMDFPAIME-FPCLRPRSSA-N
XLogP5.02
TPSA172.74 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500679.82
LogP ≤ 55.02
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

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-(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]ethylamino]-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]ethylamino]-N-[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenyl]propanamide (CID 44815065) is 3-[2-[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]ethylamino]-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]ethylamino]-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]ethylamino]-N-[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-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)ccc23)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-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenyl]propanamide?
The InChIKey is DMVUDMMDFPAIME-FPCLRPRSSA-N. The full InChI is InChI=1S/C39H45N5O6/c45-33-17-15-31(32-16-18-35(47)44-37(32)33)34(46)25-41-23-26-11-13-29(14-12-26)43-36(48)20-22-40-21-19-30-24-42-38(50-30)39(49,27-7-3-1-4-8-27)28-9-5-2-6-10-28/h1,3-4,7-8,11-18,24,28,34,40-41,45-46,49H,2,5-6,9-10,19-23,25H2,(H,43,48)(H,44,47)/t34-,39-/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-(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]ethylamino]-N-[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenyl]propanamide has a molecular weight of 679.82 g/mol, XLogP of 5.02, 15 rotatable bonds, 7 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]ethylamino]-N-[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenyl]propanamide is sourced from PubChem (CID 44815065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).