N-[(1R)-1-cyclopentylethyl]-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]-3-[2-[4-hydroxy-3-(4-phenylpiperidin-4-yl)phenyl]ethoxy]propanamide

C41H54N4O6 — CID 51357057

IUPACN-[(1R)-1-cyclopentylethyl]-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]-3-[2-[4-hydroxy-3-(4-phenylpiperidin-4-yl)phenyl]ethoxy]propanamide
SMILESC[C@H](C1CCCC1)N(CCNCCc1ccc(O)c2c1OCC(=O)N2)C(=O)CCOCCc1ccc(O)c(C2(c3ccccc3)CCNCC2)c1
InChIInChI=1S/C41H54N4O6/c1-29(31-7-5-6-8-31)45(24-23-42-20-15-32-12-14-36(47)39-40(32)51-28-37(48)44-39)38(49)17-26-50-25-16-30-11-13-35(46)34(27-30)41(18-21-43-22-19-41)33-9-3-2-4-10-33/h2-4,9-14,27,29,31,42-43,46-47H,5-8,15-26,28H2,1H3,(H,44,48)/t29-/m1/s1
InChIKeyGZRDXFVSFNEJCB-GDLZYMKVSA-N
MW698.91 g/mol
LogP5.29
Rot. Bonds16

About N-[(1R)-1-cyclopentylethyl]-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]-3-[2-[4-hydroxy-3-(4-phenylpiperidin-4-yl)phenyl]ethoxy]propanamide

N-[(1R)-1-cyclopentylethyl]-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]-3-[2-[4-hydroxy-3-(4-phenylpiperidin-4-yl)phenyl]ethoxy]propanamide (PubChem CID 51357057) has the molecular formula C41H54N4O6 and a molecular weight of 698.91 g/mol. Its IUPAC name is N-[(1R)-1-cyclopentylethyl]-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]-3-[2-[4-hydroxy-3-(4-phenylpiperidin-4-yl)phenyl]ethoxy]propanamide.

Molecular Properties

Compound NameN-[(1R)-1-cyclopentylethyl]-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]-3-[2-[4-hydroxy-3-(4-phenylpiperidin-4-yl)phenyl]ethoxy]propanamide
PubChem CID51357057
Molecular FormulaC41H54N4O6
Molecular Weight698.91 g/mol
Exact Mass698.40
IUPAC NameN-[(1R)-1-cyclopentylethyl]-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]-3-[2-[4-hydroxy-3-(4-phenylpiperidin-4-yl)phenyl]ethoxy]propanamide
SMILESC[C@H](C1CCCC1)N(CCNCCc1ccc(O)c2c1OCC(=O)N2)C(=O)CCOCCc1ccc(O)c(C2(c3ccccc3)CCNCC2)c1
InChIInChI=1S/C41H54N4O6/c1-29(31-7-5-6-8-31)45(24-23-42-20-15-32-12-14-36(47)39-40(32)51-28-37(48)44-39)38(49)17-26-50-25-16-30-11-13-35(46)34(27-30)41(18-21-43-22-19-41)33-9-3-2-4-10-33/h2-4,9-14,27,29,31,42-43,46-47H,5-8,15-26,28H2,1H3,(H,44,48)/t29-/m1/s1
InChIKeyGZRDXFVSFNEJCB-GDLZYMKVSA-N
XLogP5.29
TPSA132.39 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.91
LogP ≤ 55.29
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-cyclopentylethyl]-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]-3-[2-[4-hydroxy-3-(4-phenylpiperidin-4-yl)phenyl]ethoxy]propanamide?
The IUPAC name of N-[(1R)-1-cyclopentylethyl]-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]-3-[2-[4-hydroxy-3-(4-phenylpiperidin-4-yl)phenyl]ethoxy]propanamide (CID 51357057) is N-[(1R)-1-cyclopentylethyl]-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]-3-[2-[4-hydroxy-3-(4-phenylpiperidin-4-yl)phenyl]ethoxy]propanamide.
What is the SMILES notation for N-[(1R)-1-cyclopentylethyl]-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]-3-[2-[4-hydroxy-3-(4-phenylpiperidin-4-yl)phenyl]ethoxy]propanamide?
The canonical SMILES for N-[(1R)-1-cyclopentylethyl]-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]-3-[2-[4-hydroxy-3-(4-phenylpiperidin-4-yl)phenyl]ethoxy]propanamide is C[C@H](C1CCCC1)N(CCNCCc1ccc(O)c2c1OCC(=O)N2)C(=O)CCOCCc1ccc(O)c(C2(c3ccccc3)CCNCC2)c1.
What is the InChIKey of N-[(1R)-1-cyclopentylethyl]-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]-3-[2-[4-hydroxy-3-(4-phenylpiperidin-4-yl)phenyl]ethoxy]propanamide?
The InChIKey is GZRDXFVSFNEJCB-GDLZYMKVSA-N. The full InChI is InChI=1S/C41H54N4O6/c1-29(31-7-5-6-8-31)45(24-23-42-20-15-32-12-14-36(47)39-40(32)51-28-37(48)44-39)38(49)17-26-50-25-16-30-11-13-35(46)34(27-30)41(18-21-43-22-19-41)33-9-3-2-4-10-33/h2-4,9-14,27,29,31,42-43,46-47H,5-8,15-26,28H2,1H3,(H,44,48)/t29-/m1/s1.
What are the key properties of N-[(1R)-1-cyclopentylethyl]-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]-3-[2-[4-hydroxy-3-(4-phenylpiperidin-4-yl)phenyl]ethoxy]propanamide?
N-[(1R)-1-cyclopentylethyl]-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]-3-[2-[4-hydroxy-3-(4-phenylpiperidin-4-yl)phenyl]ethoxy]propanamide has a molecular weight of 698.91 g/mol, XLogP of 5.29, 16 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-cyclopentylethyl]-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]-3-[2-[4-hydroxy-3-(4-phenylpiperidin-4-yl)phenyl]ethoxy]propanamide is sourced from PubChem (CID 51357057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).