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

C41H54N4O6 — CID 51357059

IUPACN-[(1R)-1-cyclopentylethyl]-3-[2-[3-(1-ethyl-3-phenylazetidin-3-yl)-4-hydroxyphenyl]ethoxy]-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]propanamide
SMILESCCN1CC(c2ccccc2)(c2cc(CCOCCC(=O)N(CCNCCc3ccc(O)c4c3OCC(=O)N4)[C@H](C)C3CCCC3)ccc2O)C1
InChIInChI=1S/C41H54N4O6/c1-3-44-27-41(28-44,33-11-5-4-6-12-33)34-25-30(13-15-35(34)46)18-23-50-24-19-38(49)45(29(2)31-9-7-8-10-31)22-21-42-20-17-32-14-16-36(47)39-40(32)51-26-37(48)43-39/h4-6,11-16,25,29,31,42,46-47H,3,7-10,17-24,26-28H2,1-2H3,(H,43,48)/t29-/m1/s1
InChIKeyMWSZSUHVHKBFCN-GDLZYMKVSA-N
MW698.90 g/mol
LogP5.24
Rot. Bonds17

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

N-[(1R)-1-cyclopentylethyl]-3-[2-[3-(1-ethyl-3-phenylazetidin-3-yl)-4-hydroxyphenyl]ethoxy]-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]propanamide (PubChem CID 51357059) has the molecular formula C41H54N4O6 and a molecular weight of 698.90 g/mol. Its IUPAC name is N-[(1R)-1-cyclopentylethyl]-3-[2-[3-(1-ethyl-3-phenylazetidin-3-yl)-4-hydroxyphenyl]ethoxy]-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]propanamide.

Molecular Properties

Compound NameN-[(1R)-1-cyclopentylethyl]-3-[2-[3-(1-ethyl-3-phenylazetidin-3-yl)-4-hydroxyphenyl]ethoxy]-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]propanamide
PubChem CID51357059
Molecular FormulaC41H54N4O6
Molecular Weight698.90 g/mol
Exact Mass698.40
IUPAC NameN-[(1R)-1-cyclopentylethyl]-3-[2-[3-(1-ethyl-3-phenylazetidin-3-yl)-4-hydroxyphenyl]ethoxy]-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]propanamide
SMILESCCN1CC(c2ccccc2)(c2cc(CCOCCC(=O)N(CCNCCc3ccc(O)c4c3OCC(=O)N4)[C@H](C)C3CCCC3)ccc2O)C1
InChIInChI=1S/C41H54N4O6/c1-3-44-27-41(28-44,33-11-5-4-6-12-33)34-25-30(13-15-35(34)46)18-23-50-24-19-38(49)45(29(2)31-9-7-8-10-31)22-21-42-20-17-32-14-16-36(47)39-40(32)51-26-37(48)43-39/h4-6,11-16,25,29,31,42,46-47H,3,7-10,17-24,26-28H2,1-2H3,(H,43,48)/t29-/m1/s1
InChIKeyMWSZSUHVHKBFCN-GDLZYMKVSA-N
XLogP5.24
TPSA123.60 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.90
LogP ≤ 55.24
H-Bond Donors ≤ 54
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]-3-[2-[3-(1-ethyl-3-phenylazetidin-3-yl)-4-hydroxyphenyl]ethoxy]-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]propanamide?
The IUPAC name of N-[(1R)-1-cyclopentylethyl]-3-[2-[3-(1-ethyl-3-phenylazetidin-3-yl)-4-hydroxyphenyl]ethoxy]-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]propanamide (CID 51357059) is N-[(1R)-1-cyclopentylethyl]-3-[2-[3-(1-ethyl-3-phenylazetidin-3-yl)-4-hydroxyphenyl]ethoxy]-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]propanamide.
What is the SMILES notation for N-[(1R)-1-cyclopentylethyl]-3-[2-[3-(1-ethyl-3-phenylazetidin-3-yl)-4-hydroxyphenyl]ethoxy]-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]propanamide?
The canonical SMILES for N-[(1R)-1-cyclopentylethyl]-3-[2-[3-(1-ethyl-3-phenylazetidin-3-yl)-4-hydroxyphenyl]ethoxy]-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]propanamide is CCN1CC(c2ccccc2)(c2cc(CCOCCC(=O)N(CCNCCc3ccc(O)c4c3OCC(=O)N4)[C@H](C)C3CCCC3)ccc2O)C1.
What is the InChIKey of N-[(1R)-1-cyclopentylethyl]-3-[2-[3-(1-ethyl-3-phenylazetidin-3-yl)-4-hydroxyphenyl]ethoxy]-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]propanamide?
The InChIKey is MWSZSUHVHKBFCN-GDLZYMKVSA-N. The full InChI is InChI=1S/C41H54N4O6/c1-3-44-27-41(28-44,33-11-5-4-6-12-33)34-25-30(13-15-35(34)46)18-23-50-24-19-38(49)45(29(2)31-9-7-8-10-31)22-21-42-20-17-32-14-16-36(47)39-40(32)51-26-37(48)43-39/h4-6,11-16,25,29,31,42,46-47H,3,7-10,17-24,26-28H2,1-2H3,(H,43,48)/t29-/m1/s1.
What are the key properties of N-[(1R)-1-cyclopentylethyl]-3-[2-[3-(1-ethyl-3-phenylazetidin-3-yl)-4-hydroxyphenyl]ethoxy]-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]propanamide?
N-[(1R)-1-cyclopentylethyl]-3-[2-[3-(1-ethyl-3-phenylazetidin-3-yl)-4-hydroxyphenyl]ethoxy]-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]propanamide has a molecular weight of 698.90 g/mol, XLogP of 5.24, 17 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-cyclopentylethyl]-3-[2-[3-(1-ethyl-3-phenylazetidin-3-yl)-4-hydroxyphenyl]ethoxy]-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]propanamide is sourced from PubChem (CID 51357059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).