4-ethoxy-N-[1-[[(2R)-1-[[1-(oxan-4-ylmethyl)piperidin-4-yl]methylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]benzamide

C36H50N4O5 — CID 44577888

IUPAC4-ethoxy-N-[1-[[(2R)-1-[[1-(oxan-4-ylmethyl)piperidin-4-yl]methylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]benzamide
SMILESCCOc1ccc(C(=O)NC2(C(=O)N[C@H](Cc3ccccc3)C(=O)NCC3CCN(CC4CCOCC4)CC3)CCCC2)cc1
InChIInChI=1S/C36H50N4O5/c1-2-45-31-12-10-30(11-13-31)33(41)39-36(18-6-7-19-36)35(43)38-32(24-27-8-4-3-5-9-27)34(42)37-25-28-14-20-40(21-15-28)26-29-16-22-44-23-17-29/h3-5,8-13,28-29,32H,2,6-7,14-26H2,1H3,(H,37,42)(H,38,43)(H,39,41)/t32-/m1/s1
InChIKeyQYPYUHLPOICINV-JGCGQSQUSA-N
MW618.82 g/mol
LogP4.11
Rot. Bonds13

About 4-ethoxy-N-[1-[[(2R)-1-[[1-(oxan-4-ylmethyl)piperidin-4-yl]methylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]benzamide

4-ethoxy-N-[1-[[(2R)-1-[[1-(oxan-4-ylmethyl)piperidin-4-yl]methylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]benzamide (PubChem CID 44577888) has the molecular formula C36H50N4O5 and a molecular weight of 618.82 g/mol. Its IUPAC name is 4-ethoxy-N-[1-[[(2R)-1-[[1-(oxan-4-ylmethyl)piperidin-4-yl]methylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]benzamide.

Molecular Properties

Compound Name4-ethoxy-N-[1-[[(2R)-1-[[1-(oxan-4-ylmethyl)piperidin-4-yl]methylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]benzamide
PubChem CID44577888
Molecular FormulaC36H50N4O5
Molecular Weight618.82 g/mol
Exact Mass618.38
IUPAC Name4-ethoxy-N-[1-[[(2R)-1-[[1-(oxan-4-ylmethyl)piperidin-4-yl]methylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]benzamide
SMILESCCOc1ccc(C(=O)NC2(C(=O)N[C@H](Cc3ccccc3)C(=O)NCC3CCN(CC4CCOCC4)CC3)CCCC2)cc1
InChIInChI=1S/C36H50N4O5/c1-2-45-31-12-10-30(11-13-31)33(41)39-36(18-6-7-19-36)35(43)38-32(24-27-8-4-3-5-9-27)34(42)37-25-28-14-20-40(21-15-28)26-29-16-22-44-23-17-29/h3-5,8-13,28-29,32H,2,6-7,14-26H2,1H3,(H,37,42)(H,38,43)(H,39,41)/t32-/m1/s1
InChIKeyQYPYUHLPOICINV-JGCGQSQUSA-N
XLogP4.11
TPSA109.00 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500618.82
LogP ≤ 54.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-N-[1-[[(2R)-1-[[1-(oxan-4-ylmethyl)piperidin-4-yl]methylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]benzamide?
The IUPAC name of 4-ethoxy-N-[1-[[(2R)-1-[[1-(oxan-4-ylmethyl)piperidin-4-yl]methylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]benzamide (CID 44577888) is 4-ethoxy-N-[1-[[(2R)-1-[[1-(oxan-4-ylmethyl)piperidin-4-yl]methylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]benzamide.
What is the SMILES notation for 4-ethoxy-N-[1-[[(2R)-1-[[1-(oxan-4-ylmethyl)piperidin-4-yl]methylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]benzamide?
The canonical SMILES for 4-ethoxy-N-[1-[[(2R)-1-[[1-(oxan-4-ylmethyl)piperidin-4-yl]methylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]benzamide is CCOc1ccc(C(=O)NC2(C(=O)N[C@H](Cc3ccccc3)C(=O)NCC3CCN(CC4CCOCC4)CC3)CCCC2)cc1.
What is the InChIKey of 4-ethoxy-N-[1-[[(2R)-1-[[1-(oxan-4-ylmethyl)piperidin-4-yl]methylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]benzamide?
The InChIKey is QYPYUHLPOICINV-JGCGQSQUSA-N. The full InChI is InChI=1S/C36H50N4O5/c1-2-45-31-12-10-30(11-13-31)33(41)39-36(18-6-7-19-36)35(43)38-32(24-27-8-4-3-5-9-27)34(42)37-25-28-14-20-40(21-15-28)26-29-16-22-44-23-17-29/h3-5,8-13,28-29,32H,2,6-7,14-26H2,1H3,(H,37,42)(H,38,43)(H,39,41)/t32-/m1/s1.
What are the key properties of 4-ethoxy-N-[1-[[(2R)-1-[[1-(oxan-4-ylmethyl)piperidin-4-yl]methylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]benzamide?
4-ethoxy-N-[1-[[(2R)-1-[[1-(oxan-4-ylmethyl)piperidin-4-yl]methylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]benzamide has a molecular weight of 618.82 g/mol, XLogP of 4.11, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-N-[1-[[(2R)-1-[[1-(oxan-4-ylmethyl)piperidin-4-yl]methylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]benzamide is sourced from PubChem (CID 44577888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).