N-[(2R)-1-(3-morpholin-4-ylpropylamino)-1-oxo-3-phenylpropan-2-yl]-1-[[(E)-3-phenylprop-2-enoyl]amino]cyclopentane-1-carboxamide

C31H40N4O4 — CID 23625787

IUPACN-[(2R)-1-(3-morpholin-4-ylpropylamino)-1-oxo-3-phenylpropan-2-yl]-1-[[(E)-3-phenylprop-2-enoyl]amino]cyclopentane-1-carboxamide
SMILESO=C(/C=C/c1ccccc1)NC1(C(=O)N[C@H](Cc2ccccc2)C(=O)NCCCN2CCOCC2)CCCC1
InChIInChI=1S/C31H40N4O4/c36-28(15-14-25-10-3-1-4-11-25)34-31(16-7-8-17-31)30(38)33-27(24-26-12-5-2-6-13-26)29(37)32-18-9-19-35-20-22-39-23-21-35/h1-6,10-15,27H,7-9,16-24H2,(H,32,37)(H,33,38)(H,34,36)/b15-14+/t27-/m1/s1
InChIKeyWSDCKBNWHUCLCC-BTUVCSFDSA-N
MW532.69 g/mol
LogP2.69
Rot. Bonds12

About N-[(2R)-1-(3-morpholin-4-ylpropylamino)-1-oxo-3-phenylpropan-2-yl]-1-[[(E)-3-phenylprop-2-enoyl]amino]cyclopentane-1-carboxamide

N-[(2R)-1-(3-morpholin-4-ylpropylamino)-1-oxo-3-phenylpropan-2-yl]-1-[[(E)-3-phenylprop-2-enoyl]amino]cyclopentane-1-carboxamide (PubChem CID 23625787) has the molecular formula C31H40N4O4 and a molecular weight of 532.69 g/mol. Its IUPAC name is N-[(2R)-1-(3-morpholin-4-ylpropylamino)-1-oxo-3-phenylpropan-2-yl]-1-[[(E)-3-phenylprop-2-enoyl]amino]cyclopentane-1-carboxamide.

Molecular Properties

Compound NameN-[(2R)-1-(3-morpholin-4-ylpropylamino)-1-oxo-3-phenylpropan-2-yl]-1-[[(E)-3-phenylprop-2-enoyl]amino]cyclopentane-1-carboxamide
PubChem CID23625787
Molecular FormulaC31H40N4O4
Molecular Weight532.69 g/mol
Exact Mass532.30
IUPAC NameN-[(2R)-1-(3-morpholin-4-ylpropylamino)-1-oxo-3-phenylpropan-2-yl]-1-[[(E)-3-phenylprop-2-enoyl]amino]cyclopentane-1-carboxamide
SMILESO=C(/C=C/c1ccccc1)NC1(C(=O)N[C@H](Cc2ccccc2)C(=O)NCCCN2CCOCC2)CCCC1
InChIInChI=1S/C31H40N4O4/c36-28(15-14-25-10-3-1-4-11-25)34-31(16-7-8-17-31)30(38)33-27(24-26-12-5-2-6-13-26)29(37)32-18-9-19-35-20-22-39-23-21-35/h1-6,10-15,27H,7-9,16-24H2,(H,32,37)(H,33,38)(H,34,36)/b15-14+/t27-/m1/s1
InChIKeyWSDCKBNWHUCLCC-BTUVCSFDSA-N
XLogP2.69
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.69
LogP ≤ 52.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-(3-morpholin-4-ylpropylamino)-1-oxo-3-phenylpropan-2-yl]-1-[[(E)-3-phenylprop-2-enoyl]amino]cyclopentane-1-carboxamide?
The IUPAC name of N-[(2R)-1-(3-morpholin-4-ylpropylamino)-1-oxo-3-phenylpropan-2-yl]-1-[[(E)-3-phenylprop-2-enoyl]amino]cyclopentane-1-carboxamide (CID 23625787) is N-[(2R)-1-(3-morpholin-4-ylpropylamino)-1-oxo-3-phenylpropan-2-yl]-1-[[(E)-3-phenylprop-2-enoyl]amino]cyclopentane-1-carboxamide.
What is the SMILES notation for N-[(2R)-1-(3-morpholin-4-ylpropylamino)-1-oxo-3-phenylpropan-2-yl]-1-[[(E)-3-phenylprop-2-enoyl]amino]cyclopentane-1-carboxamide?
The canonical SMILES for N-[(2R)-1-(3-morpholin-4-ylpropylamino)-1-oxo-3-phenylpropan-2-yl]-1-[[(E)-3-phenylprop-2-enoyl]amino]cyclopentane-1-carboxamide is O=C(/C=C/c1ccccc1)NC1(C(=O)N[C@H](Cc2ccccc2)C(=O)NCCCN2CCOCC2)CCCC1.
What is the InChIKey of N-[(2R)-1-(3-morpholin-4-ylpropylamino)-1-oxo-3-phenylpropan-2-yl]-1-[[(E)-3-phenylprop-2-enoyl]amino]cyclopentane-1-carboxamide?
The InChIKey is WSDCKBNWHUCLCC-BTUVCSFDSA-N. The full InChI is InChI=1S/C31H40N4O4/c36-28(15-14-25-10-3-1-4-11-25)34-31(16-7-8-17-31)30(38)33-27(24-26-12-5-2-6-13-26)29(37)32-18-9-19-35-20-22-39-23-21-35/h1-6,10-15,27H,7-9,16-24H2,(H,32,37)(H,33,38)(H,34,36)/b15-14+/t27-/m1/s1.
What are the key properties of N-[(2R)-1-(3-morpholin-4-ylpropylamino)-1-oxo-3-phenylpropan-2-yl]-1-[[(E)-3-phenylprop-2-enoyl]amino]cyclopentane-1-carboxamide?
N-[(2R)-1-(3-morpholin-4-ylpropylamino)-1-oxo-3-phenylpropan-2-yl]-1-[[(E)-3-phenylprop-2-enoyl]amino]cyclopentane-1-carboxamide has a molecular weight of 532.69 g/mol, XLogP of 2.69, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-1-(3-morpholin-4-ylpropylamino)-1-oxo-3-phenylpropan-2-yl]-1-[[(E)-3-phenylprop-2-enoyl]amino]cyclopentane-1-carboxamide is sourced from PubChem (CID 23625787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).