1-[[(E)-3-(2-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 44577905

IUPAC1-[[(E)-3-(2-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
SMILESCc1ccccc1/C=C/C(=O)NC1(C(=O)N[C@H](Cc2ccccc2)C(=O)NCC2CCN(CC3CCOCC3)CC2)CCCC1
InChIInChI=1S/C37H50N4O4/c1-28-9-5-6-12-32(28)13-14-34(42)40-37(19-7-8-20-37)36(44)39-33(25-29-10-3-2-4-11-29)35(43)38-26-30-15-21-41(22-16-30)27-31-17-23-45-24-18-31/h2-6,9-14,30-31,33H,7-8,15-27H2,1H3,(H,38,43)(H,39,44)(H,40,42)/b14-13+/t33-/m1/s1
InChIKeyAHBIKCVHRSENAB-QXORNKNPSA-N
MW614.83 g/mol
LogP4.42
Rot. Bonds12

About 1-[[(E)-3-(2-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-(2-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 44577905) has the molecular formula C37H50N4O4 and a molecular weight of 614.83 g/mol. Its IUPAC name is 1-[[(E)-3-(2-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 Name1-[[(E)-3-(2-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 CID44577905
Molecular FormulaC37H50N4O4
Molecular Weight614.83 g/mol
Exact Mass614.38
IUPAC Name1-[[(E)-3-(2-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
SMILESCc1ccccc1/C=C/C(=O)NC1(C(=O)N[C@H](Cc2ccccc2)C(=O)NCC2CCN(CC3CCOCC3)CC2)CCCC1
InChIInChI=1S/C37H50N4O4/c1-28-9-5-6-12-32(28)13-14-34(42)40-37(19-7-8-20-37)36(44)39-33(25-29-10-3-2-4-11-29)35(43)38-26-30-15-21-41(22-16-30)27-31-17-23-45-24-18-31/h2-6,9-14,30-31,33H,7-8,15-27H2,1H3,(H,38,43)(H,39,44)(H,40,42)/b14-13+/t33-/m1/s1
InChIKeyAHBIKCVHRSENAB-QXORNKNPSA-N
XLogP4.42
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500614.83
LogP ≤ 54.42
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-[[(E)-3-(2-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-(2-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 44577905) is 1-[[(E)-3-(2-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-(2-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-(2-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 Cc1ccccc1/C=C/C(=O)NC1(C(=O)N[C@H](Cc2ccccc2)C(=O)NCC2CCN(CC3CCOCC3)CC2)CCCC1.
What is the InChIKey of 1-[[(E)-3-(2-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 AHBIKCVHRSENAB-QXORNKNPSA-N. The full InChI is InChI=1S/C37H50N4O4/c1-28-9-5-6-12-32(28)13-14-34(42)40-37(19-7-8-20-37)36(44)39-33(25-29-10-3-2-4-11-29)35(43)38-26-30-15-21-41(22-16-30)27-31-17-23-45-24-18-31/h2-6,9-14,30-31,33H,7-8,15-27H2,1H3,(H,38,43)(H,39,44)(H,40,42)/b14-13+/t33-/m1/s1.
What are the key properties of 1-[[(E)-3-(2-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-(2-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-(2-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 44577905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).