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

C37H50N4O4S — CID 44577908

About 1-[[(E)-3-(4-methylsulfanylphenyl)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-(4-methylsulfanylphenyl)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 44577908) has the molecular formula C37H50N4O4S and a molecular weight of 646.90 g/mol. Its IUPAC name is 1-[[(E)-3-(4-methylsulfanylphenyl)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-(4-methylsulfanylphenyl)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: 44577908
• Molecular Formula: C37H50N4O4S
• Molecular Weight: 646.90 g/mol
• Exact Mass: 646.36
• IUPAC Name: 1-[[(E)-3-(4-methylsulfanylphenyl)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: CSc1ccc(/C=C/C(=O)NC2(C(=O)N[C@H](Cc3ccccc3)C(=O)NCC3CCN(CC4CCOCC4)CC3)CCCC2)cc1
• InChI: InChI=1S/C37H50N4O4S/c1-46-32-12-9-28(10-13-32)11-14-34(42)40-37(19-5-6-20-37)36(44)39-33(25-29-7-3-2-4-8-29)35(43)38-26-30-15-21-41(22-16-30)27-31-17-23-45-24-18-31/h2-4,7-14,30-31,33H,5-6,15-27H2,1H3,(H,38,43)(H,39,44)(H,40,42)/b14-11+/t33-/m1/s1
• InChIKey: VGEWWRRLVWLZAP-JMRYHUDMSA-N
• XLogP: 4.83
• TPSA: 99.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	646.90
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

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-(4-methylsulfanylphenyl)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-(4-methylsulfanylphenyl)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 44577908) is 1-[[(E)-3-(4-methylsulfanylphenyl)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-(4-methylsulfanylphenyl)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-(4-methylsulfanylphenyl)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 CSc1ccc(/C=C/C(=O)NC2(C(=O)N[C@H](Cc3ccccc3)C(=O)NCC3CCN(CC4CCOCC4)CC3)CCCC2)cc1.

What is the InChIKey of 1-[[(E)-3-(4-methylsulfanylphenyl)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 VGEWWRRLVWLZAP-JMRYHUDMSA-N. The full InChI is InChI=1S/C37H50N4O4S/c1-46-32-12-9-28(10-13-32)11-14-34(42)40-37(19-5-6-20-37)36(44)39-33(25-29-7-3-2-4-8-29)35(43)38-26-30-15-21-41(22-16-30)27-31-17-23-45-24-18-31/h2-4,7-14,30-31,33H,5-6,15-27H2,1H3,(H,38,43)(H,39,44)(H,40,42)/b14-11+/t33-/m1/s1.

What are the key properties of 1-[[(E)-3-(4-methylsulfanylphenyl)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-(4-methylsulfanylphenyl)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 646.90 g/mol, XLogP of 4.83, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[(E)-3-(4-methylsulfanylphenyl)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 44577908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).