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

C37H50N4O5 — CID 44577903

IUPAC1-[[(E)-3-(3-methoxyphenyl)prop-2-enoyl]amino]-N-[(2R)-1-[[1-(oxan-4-ylmethyl)piperidin-4-yl]methylamino]-1-oxo-3-phenylpropan-2-yl]cyclopentane-1-carboxamide
SMILESCOc1cccc(/C=C/C(=O)NC2(C(=O)N[C@H](Cc3ccccc3)C(=O)NCC3CCN(CC4CCOCC4)CC3)CCCC2)c1
InChIInChI=1S/C37H50N4O5/c1-45-32-11-7-10-29(24-32)12-13-34(42)40-37(18-5-6-19-37)36(44)39-33(25-28-8-3-2-4-9-28)35(43)38-26-30-14-20-41(21-15-30)27-31-16-22-46-23-17-31/h2-4,7-13,24,30-31,33H,5-6,14-23,25-27H2,1H3,(H,38,43)(H,39,44)(H,40,42)/b13-12+/t33-/m1/s1
InChIKeyOKBAFCQNMCNFRD-YETSWHHASA-N
MW630.83 g/mol
LogP4.12
Rot. Bonds13

About 1-[[(E)-3-(3-methoxyphenyl)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-methoxyphenyl)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 44577903) has the molecular formula C37H50N4O5 and a molecular weight of 630.83 g/mol. Its IUPAC name is 1-[[(E)-3-(3-methoxyphenyl)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-(3-methoxyphenyl)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 CID44577903
Molecular FormulaC37H50N4O5
Molecular Weight630.83 g/mol
Exact Mass630.38
IUPAC Name1-[[(E)-3-(3-methoxyphenyl)prop-2-enoyl]amino]-N-[(2R)-1-[[1-(oxan-4-ylmethyl)piperidin-4-yl]methylamino]-1-oxo-3-phenylpropan-2-yl]cyclopentane-1-carboxamide
SMILESCOc1cccc(/C=C/C(=O)NC2(C(=O)N[C@H](Cc3ccccc3)C(=O)NCC3CCN(CC4CCOCC4)CC3)CCCC2)c1
InChIInChI=1S/C37H50N4O5/c1-45-32-11-7-10-29(24-32)12-13-34(42)40-37(18-5-6-19-37)36(44)39-33(25-28-8-3-2-4-9-28)35(43)38-26-30-14-20-41(21-15-30)27-31-16-22-46-23-17-31/h2-4,7-13,24,30-31,33H,5-6,14-23,25-27H2,1H3,(H,38,43)(H,39,44)(H,40,42)/b13-12+/t33-/m1/s1
InChIKeyOKBAFCQNMCNFRD-YETSWHHASA-N
XLogP4.12
TPSA109.00 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500630.83
LogP ≤ 54.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Related Compounds

1-[[(E)-3-(4-fluorophenyl)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 44577899
1-amino-N-[(2R)-1-[[1-(oxan-4-ylmethyl)piperidin-4-yl]methylamino]-1-oxo-3-phenylpropan-2-yl]cyclopentane-1-carboxamide;6-methyl-1-benzofuran-2-carboxylic acid
CID 172838832
6-methyl-N-[1-[[(2R)-1-[[1-[(4-methyloxan-4-yl)methyl]piperidin-4-yl]methylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide
CID 46224478
5-chloro-N-[1-[[(2R)-1-[[1-(oxan-4-yl)piperidin-4-yl]methylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]-1-benzofuran-2-carboxamide
CID 90960247
(E)-3-(3-methoxyphenyl)-N-[(1-morpholin-4-ylcyclohexyl)methyl]prop-2-enamide
CID 30254917
[(2S)-1-(cyclohexylmethylamino)-1-oxopropan-2-yl] (E)-3-(3-methoxyphenyl)prop-2-enoate
CID 7794046
(E)-3-(3-methoxyphenyl)-N-(2-morpholin-4-ylethyl)prop-2-enamide
CID 27396981
N-[1-[[(2R)-1-[[3-[4-(oxan-4-yl)piperazin-1-yl]-3-oxopropyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide
CID 23626569
3-[4-(3-methoxyphenyl)phenyl]-2-[[1-[[(2S)-3-methyl-2-sulfanylbutanoyl]amino]cyclopentanecarbonyl]amino]propanoic acid
CID 59902409
ethyl 2-[[(E)-3-(3-methoxyphenyl)prop-2-enoyl]amino]-3-(4-methylphenyl)propanoate
CID 119037247
(E)-3-(3-methoxyphenyl)-N-[[4-(morpholine-4-carbonyl)phenyl]methyl]prop-2-enamide
CID 32861859
(Z)-3-(3-methoxyphenyl)-N-[(2S)-1-morpholin-4-yl-1-oxopropan-2-yl]prop-2-enamide
CID 97435389

Frequently Asked Questions

What is the IUPAC name of 1-[[(E)-3-(3-methoxyphenyl)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-methoxyphenyl)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 44577903) is 1-[[(E)-3-(3-methoxyphenyl)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-methoxyphenyl)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-methoxyphenyl)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 COc1cccc(/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-methoxyphenyl)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 OKBAFCQNMCNFRD-YETSWHHASA-N. The full InChI is InChI=1S/C37H50N4O5/c1-45-32-11-7-10-29(24-32)12-13-34(42)40-37(18-5-6-19-37)36(44)39-33(25-28-8-3-2-4-9-28)35(43)38-26-30-14-20-41(21-15-30)27-31-16-22-46-23-17-31/h2-4,7-13,24,30-31,33H,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-methoxyphenyl)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-methoxyphenyl)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 630.83 g/mol, XLogP of 4.12, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(E)-3-(3-methoxyphenyl)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 44577903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).