1-[[(E)-3-(3-methylphenyl)prop-2-enoyl]amino]-N-[(2R)-1-[[1-(oxan-4-ylmethyl)piperidin-4-yl]methylamino]-1-oxo-3-phenylpropan-2-yl]cyclopentane-1-carboxamide

C37H50N4O4 — CID 44577906

About 1-[[(E)-3-(3-methylphenyl)prop-2-enoyl]amino]-N-[(2R)-1-[[1-(oxan-4-ylmethyl)piperidin-4-yl]methylamino]-1-oxo-3-phenylpropan-2-yl]cyclopentane-1-carboxamide

1-[[(E)-3-(3-methylphenyl)prop-2-enoyl]amino]-N-[(2R)-1-[[1-(oxan-4-ylmethyl)piperidin-4-yl]methylamino]-1-oxo-3-phenylpropan-2-yl]cyclopentane-1-carboxamide (PubChem CID 44577906) has the molecular formula C37H50N4O4 and a molecular weight of 614.83 g/mol. Its IUPAC name is 1-[[(E)-3-(3-methylphenyl)prop-2-enoyl]amino]-N-[(2R)-1-[[1-(oxan-4-ylmethyl)piperidin-4-yl]methylamino]-1-oxo-3-phenylpropan-2-yl]cyclopentane-1-carboxamide.

Molecular Properties

• Compound Name: 1-[[(E)-3-(3-methylphenyl)prop-2-enoyl]amino]-N-[(2R)-1-[[1-(oxan-4-ylmethyl)piperidin-4-yl]methylamino]-1-oxo-3-phenylpropan-2-yl]cyclopentane-1-carboxamide
• PubChem CID: 44577906
• Molecular Formula: C37H50N4O4
• Molecular Weight: 614.83 g/mol
• Exact Mass: 614.38
• IUPAC Name: 1-[[(E)-3-(3-methylphenyl)prop-2-enoyl]amino]-N-[(2R)-1-[[1-(oxan-4-ylmethyl)piperidin-4-yl]methylamino]-1-oxo-3-phenylpropan-2-yl]cyclopentane-1-carboxamide
• SMILES: Cc1cccc(/C=C/C(=O)NC2(C(=O)N[C@H](Cc3ccccc3)C(=O)NCC3CCN(CC4CCOCC4)CC3)CCCC2)c1
• InChI: InChI=1S/C37H50N4O4/c1-28-8-7-11-30(24-28)12-13-34(42)40-37(18-5-6-19-37)36(44)39-33(25-29-9-3-2-4-10-29)35(43)38-26-31-14-20-41(21-15-31)27-32-16-22-45-23-17-32/h2-4,7-13,24,31-33H,5-6,14-23,25-27H2,1H3,(H,38,43)(H,39,44)(H,40,42)/b13-12+/t33-/m1/s1
• InChIKey: YXAJZLPBUIOCEH-YETSWHHASA-N
• XLogP: 4.42
• TPSA: 99.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	614.83
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[[(E)-3-(3-methylphenyl)prop-2-enoyl]amino]-N-[(2R)-1-[[1-(oxan-4-ylmethyl)piperidin-4-yl]methylamino]-1-oxo-3-phenylpropan-2-yl]cyclopentane-1-carboxamide?

The IUPAC name of 1-[[(E)-3-(3-methylphenyl)prop-2-enoyl]amino]-N-[(2R)-1-[[1-(oxan-4-ylmethyl)piperidin-4-yl]methylamino]-1-oxo-3-phenylpropan-2-yl]cyclopentane-1-carboxamide (CID 44577906) is 1-[[(E)-3-(3-methylphenyl)prop-2-enoyl]amino]-N-[(2R)-1-[[1-(oxan-4-ylmethyl)piperidin-4-yl]methylamino]-1-oxo-3-phenylpropan-2-yl]cyclopentane-1-carboxamide.

What is the SMILES notation for 1-[[(E)-3-(3-methylphenyl)prop-2-enoyl]amino]-N-[(2R)-1-[[1-(oxan-4-ylmethyl)piperidin-4-yl]methylamino]-1-oxo-3-phenylpropan-2-yl]cyclopentane-1-carboxamide?

The canonical SMILES for 1-[[(E)-3-(3-methylphenyl)prop-2-enoyl]amino]-N-[(2R)-1-[[1-(oxan-4-ylmethyl)piperidin-4-yl]methylamino]-1-oxo-3-phenylpropan-2-yl]cyclopentane-1-carboxamide is Cc1cccc(/C=C/C(=O)NC2(C(=O)N[C@H](Cc3ccccc3)C(=O)NCC3CCN(CC4CCOCC4)CC3)CCCC2)c1.

What is the InChIKey of 1-[[(E)-3-(3-methylphenyl)prop-2-enoyl]amino]-N-[(2R)-1-[[1-(oxan-4-ylmethyl)piperidin-4-yl]methylamino]-1-oxo-3-phenylpropan-2-yl]cyclopentane-1-carboxamide?

The InChIKey is YXAJZLPBUIOCEH-YETSWHHASA-N. The full InChI is InChI=1S/C37H50N4O4/c1-28-8-7-11-30(24-28)12-13-34(42)40-37(18-5-6-19-37)36(44)39-33(25-29-9-3-2-4-10-29)35(43)38-26-31-14-20-41(21-15-31)27-32-16-22-45-23-17-32/h2-4,7-13,24,31-33H,5-6,14-23,25-27H2,1H3,(H,38,43)(H,39,44)(H,40,42)/b13-12+/t33-/m1/s1.

What are the key properties of 1-[[(E)-3-(3-methylphenyl)prop-2-enoyl]amino]-N-[(2R)-1-[[1-(oxan-4-ylmethyl)piperidin-4-yl]methylamino]-1-oxo-3-phenylpropan-2-yl]cyclopentane-1-carboxamide?

1-[[(E)-3-(3-methylphenyl)prop-2-enoyl]amino]-N-[(2R)-1-[[1-(oxan-4-ylmethyl)piperidin-4-yl]methylamino]-1-oxo-3-phenylpropan-2-yl]cyclopentane-1-carboxamide has a molecular weight of 614.83 g/mol, XLogP of 4.42, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[(E)-3-(3-methylphenyl)prop-2-enoyl]amino]-N-[(2R)-1-[[1-(oxan-4-ylmethyl)piperidin-4-yl]methylamino]-1-oxo-3-phenylpropan-2-yl]cyclopentane-1-carboxamide is sourced from PubChem (CID 44577906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).