1-[3-(4-methylphenyl)prop-2-enoylamino]-N-[(2R)-1-[2-[1-(oxan-4-ylmethyl)piperidin-4-yl]ethylamino]-1-oxo-3-phenylpropan-2-yl]cyclopentane-1-carboxamide

C38H52N4O4 — CID 91193201

IUPAC1-[3-(4-methylphenyl)prop-2-enoylamino]-N-[(2R)-1-[2-[1-(oxan-4-ylmethyl)piperidin-4-yl]ethylamino]-1-oxo-3-phenylpropan-2-yl]cyclopentane-1-carboxamide
SMILESCc1ccc(C=CC(=O)NC2(C(=O)N[C@H](Cc3ccccc3)C(=O)NCCC3CCN(CC4CCOCC4)CC3)CCCC2)cc1
InChIInChI=1S/C38H52N4O4/c1-29-9-11-30(12-10-29)13-14-35(43)41-38(20-5-6-21-38)37(45)40-34(27-32-7-3-2-4-8-32)36(44)39-22-15-31-16-23-42(24-17-31)28-33-18-25-46-26-19-33/h2-4,7-14,31,33-34H,5-6,15-28H2,1H3,(H,39,44)(H,40,45)(H,41,43)/t34-/m1/s1
InChIKeyLYKNOARHGYXRSI-UUWRZZSWSA-N
MW628.86 g/mol
LogP4.81
Rot. Bonds13

About 1-[3-(4-methylphenyl)prop-2-enoylamino]-N-[(2R)-1-[2-[1-(oxan-4-ylmethyl)piperidin-4-yl]ethylamino]-1-oxo-3-phenylpropan-2-yl]cyclopentane-1-carboxamide

1-[3-(4-methylphenyl)prop-2-enoylamino]-N-[(2R)-1-[2-[1-(oxan-4-ylmethyl)piperidin-4-yl]ethylamino]-1-oxo-3-phenylpropan-2-yl]cyclopentane-1-carboxamide (PubChem CID 91193201) has the molecular formula C38H52N4O4 and a molecular weight of 628.86 g/mol. Its IUPAC name is 1-[3-(4-methylphenyl)prop-2-enoylamino]-N-[(2R)-1-[2-[1-(oxan-4-ylmethyl)piperidin-4-yl]ethylamino]-1-oxo-3-phenylpropan-2-yl]cyclopentane-1-carboxamide.

Molecular Properties

Compound Name1-[3-(4-methylphenyl)prop-2-enoylamino]-N-[(2R)-1-[2-[1-(oxan-4-ylmethyl)piperidin-4-yl]ethylamino]-1-oxo-3-phenylpropan-2-yl]cyclopentane-1-carboxamide
PubChem CID91193201
Molecular FormulaC38H52N4O4
Molecular Weight628.86 g/mol
Exact Mass628.40
IUPAC Name1-[3-(4-methylphenyl)prop-2-enoylamino]-N-[(2R)-1-[2-[1-(oxan-4-ylmethyl)piperidin-4-yl]ethylamino]-1-oxo-3-phenylpropan-2-yl]cyclopentane-1-carboxamide
SMILESCc1ccc(C=CC(=O)NC2(C(=O)N[C@H](Cc3ccccc3)C(=O)NCCC3CCN(CC4CCOCC4)CC3)CCCC2)cc1
InChIInChI=1S/C38H52N4O4/c1-29-9-11-30(12-10-29)13-14-35(43)41-38(20-5-6-21-38)37(45)40-34(27-32-7-3-2-4-8-32)36(44)39-22-15-31-16-23-42(24-17-31)28-33-18-25-46-26-19-33/h2-4,7-14,31,33-34H,5-6,15-28H2,1H3,(H,39,44)(H,40,45)(H,41,43)/t34-/m1/s1
InChIKeyLYKNOARHGYXRSI-UUWRZZSWSA-N
XLogP4.81
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500628.86
LogP ≤ 54.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-methylphenyl)prop-2-enoylamino]-N-[(2R)-1-[2-[1-(oxan-4-ylmethyl)piperidin-4-yl]ethylamino]-1-oxo-3-phenylpropan-2-yl]cyclopentane-1-carboxamide?
The IUPAC name of 1-[3-(4-methylphenyl)prop-2-enoylamino]-N-[(2R)-1-[2-[1-(oxan-4-ylmethyl)piperidin-4-yl]ethylamino]-1-oxo-3-phenylpropan-2-yl]cyclopentane-1-carboxamide (CID 91193201) is 1-[3-(4-methylphenyl)prop-2-enoylamino]-N-[(2R)-1-[2-[1-(oxan-4-ylmethyl)piperidin-4-yl]ethylamino]-1-oxo-3-phenylpropan-2-yl]cyclopentane-1-carboxamide.
What is the SMILES notation for 1-[3-(4-methylphenyl)prop-2-enoylamino]-N-[(2R)-1-[2-[1-(oxan-4-ylmethyl)piperidin-4-yl]ethylamino]-1-oxo-3-phenylpropan-2-yl]cyclopentane-1-carboxamide?
The canonical SMILES for 1-[3-(4-methylphenyl)prop-2-enoylamino]-N-[(2R)-1-[2-[1-(oxan-4-ylmethyl)piperidin-4-yl]ethylamino]-1-oxo-3-phenylpropan-2-yl]cyclopentane-1-carboxamide is Cc1ccc(C=CC(=O)NC2(C(=O)N[C@H](Cc3ccccc3)C(=O)NCCC3CCN(CC4CCOCC4)CC3)CCCC2)cc1.
What is the InChIKey of 1-[3-(4-methylphenyl)prop-2-enoylamino]-N-[(2R)-1-[2-[1-(oxan-4-ylmethyl)piperidin-4-yl]ethylamino]-1-oxo-3-phenylpropan-2-yl]cyclopentane-1-carboxamide?
The InChIKey is LYKNOARHGYXRSI-UUWRZZSWSA-N. The full InChI is InChI=1S/C38H52N4O4/c1-29-9-11-30(12-10-29)13-14-35(43)41-38(20-5-6-21-38)37(45)40-34(27-32-7-3-2-4-8-32)36(44)39-22-15-31-16-23-42(24-17-31)28-33-18-25-46-26-19-33/h2-4,7-14,31,33-34H,5-6,15-28H2,1H3,(H,39,44)(H,40,45)(H,41,43)/t34-/m1/s1.
What are the key properties of 1-[3-(4-methylphenyl)prop-2-enoylamino]-N-[(2R)-1-[2-[1-(oxan-4-ylmethyl)piperidin-4-yl]ethylamino]-1-oxo-3-phenylpropan-2-yl]cyclopentane-1-carboxamide?
1-[3-(4-methylphenyl)prop-2-enoylamino]-N-[(2R)-1-[2-[1-(oxan-4-ylmethyl)piperidin-4-yl]ethylamino]-1-oxo-3-phenylpropan-2-yl]cyclopentane-1-carboxamide has a molecular weight of 628.86 g/mol, XLogP of 4.81, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-methylphenyl)prop-2-enoylamino]-N-[(2R)-1-[2-[1-(oxan-4-ylmethyl)piperidin-4-yl]ethylamino]-1-oxo-3-phenylpropan-2-yl]cyclopentane-1-carboxamide is sourced from PubChem (CID 91193201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).