ethyl (E)-5-phenyl-4-[[3-phenyl-2-[[(E)-3-(4-phenylphenyl)prop-2-enoyl]amino]propanoyl]amino]pent-2-enoate

C37H36N2O4 — CID 162533829

IUPACethyl (E)-5-phenyl-4-[[3-phenyl-2-[[(E)-3-(4-phenylphenyl)prop-2-enoyl]amino]propanoyl]amino]pent-2-enoate
SMILESCCOC(=O)/C=C/C(Cc1ccccc1)NC(=O)C(Cc1ccccc1)NC(=O)/C=C/c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C37H36N2O4/c1-2-43-36(41)25-23-33(26-29-12-6-3-7-13-29)38-37(42)34(27-30-14-8-4-9-15-30)39-35(40)24-20-28-18-21-32(22-19-28)31-16-10-5-11-17-31/h3-25,33-34H,2,26-27H2,1H3,(H,38,42)(H,39,40)/b24-20+,25-23+
InChIKeyPQFVYUJGFLSMKA-MKFBACMNSA-N
MW572.71 g/mol
LogP5.94
Rot. Bonds13

About ethyl (E)-5-phenyl-4-[[3-phenyl-2-[[(E)-3-(4-phenylphenyl)prop-2-enoyl]amino]propanoyl]amino]pent-2-enoate

ethyl (E)-5-phenyl-4-[[3-phenyl-2-[[(E)-3-(4-phenylphenyl)prop-2-enoyl]amino]propanoyl]amino]pent-2-enoate (PubChem CID 162533829) has the molecular formula C37H36N2O4 and a molecular weight of 572.71 g/mol. Its IUPAC name is ethyl (E)-5-phenyl-4-[[3-phenyl-2-[[(E)-3-(4-phenylphenyl)prop-2-enoyl]amino]propanoyl]amino]pent-2-enoate.

Molecular Properties

Compound Nameethyl (E)-5-phenyl-4-[[3-phenyl-2-[[(E)-3-(4-phenylphenyl)prop-2-enoyl]amino]propanoyl]amino]pent-2-enoate
PubChem CID162533829
Molecular FormulaC37H36N2O4
Molecular Weight572.71 g/mol
Exact Mass572.27
IUPAC Nameethyl (E)-5-phenyl-4-[[3-phenyl-2-[[(E)-3-(4-phenylphenyl)prop-2-enoyl]amino]propanoyl]amino]pent-2-enoate
SMILESCCOC(=O)/C=C/C(Cc1ccccc1)NC(=O)C(Cc1ccccc1)NC(=O)/C=C/c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C37H36N2O4/c1-2-43-36(41)25-23-33(26-29-12-6-3-7-13-29)38-37(42)34(27-30-14-8-4-9-15-30)39-35(40)24-20-28-18-21-32(22-19-28)31-16-10-5-11-17-31/h3-25,33-34H,2,26-27H2,1H3,(H,38,42)(H,39,40)/b24-20+,25-23+
InChIKeyPQFVYUJGFLSMKA-MKFBACMNSA-N
XLogP5.94
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.71
LogP ≤ 55.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl (E,4S)-4-[[(2S)-2-[[(Z)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]amino]-3-phenylpropanoyl]amino]-5-phenylpent-2-enoate
CID 171344343
ethyl (E,4S)-5-[(3S)-2-oxopyrrolidin-3-yl]-4-[[(2S)-3-phenyl-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoyl]amino]pent-2-enoate
CID 44578233
ethyl (E,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(4-phenylphenyl)pent-2-enoate
CID 10023609
(2R)-3-phenyl-2-[[(Z)-3-phenylprop-2-enoyl]amino]propanoic acid
CID 92523935
3-phenyl-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoic acid
CID 6247145
ethyl (E,4S)-4-[[(2S)-2-(oxaldehydoylamino)-3-phenylpropanoyl]amino]-5-[(3S)-2-oxopiperidin-3-yl]pent-2-enoate
CID 155531554
ethyl (E)-4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]pent-2-enoate
CID 5365131
(2S)-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-3-phenyl-2-[[(E)-3-phenylprop-2-enoyl]amino]propanamide
CID 137349985
ethyl (E,4S)-4-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate
CID 137348351
ethyl (E,4S)-4-[[(2S)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate
CID 177374260
ethyl (E,4S)-7-amino-4-[[(2S)-2-[(5-methyl-1H-pyrrole-2-carbonyl)amino]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate
CID 59086113
(E,4S)-7-ethoxy-4-[[(2S)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-7-oxohept-5-enoic acid
CID 6478234

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-5-phenyl-4-[[3-phenyl-2-[[(E)-3-(4-phenylphenyl)prop-2-enoyl]amino]propanoyl]amino]pent-2-enoate?
The IUPAC name of ethyl (E)-5-phenyl-4-[[3-phenyl-2-[[(E)-3-(4-phenylphenyl)prop-2-enoyl]amino]propanoyl]amino]pent-2-enoate (CID 162533829) is ethyl (E)-5-phenyl-4-[[3-phenyl-2-[[(E)-3-(4-phenylphenyl)prop-2-enoyl]amino]propanoyl]amino]pent-2-enoate.
What is the SMILES notation for ethyl (E)-5-phenyl-4-[[3-phenyl-2-[[(E)-3-(4-phenylphenyl)prop-2-enoyl]amino]propanoyl]amino]pent-2-enoate?
The canonical SMILES for ethyl (E)-5-phenyl-4-[[3-phenyl-2-[[(E)-3-(4-phenylphenyl)prop-2-enoyl]amino]propanoyl]amino]pent-2-enoate is CCOC(=O)/C=C/C(Cc1ccccc1)NC(=O)C(Cc1ccccc1)NC(=O)/C=C/c1ccc(-c2ccccc2)cc1.
What is the InChIKey of ethyl (E)-5-phenyl-4-[[3-phenyl-2-[[(E)-3-(4-phenylphenyl)prop-2-enoyl]amino]propanoyl]amino]pent-2-enoate?
The InChIKey is PQFVYUJGFLSMKA-MKFBACMNSA-N. The full InChI is InChI=1S/C37H36N2O4/c1-2-43-36(41)25-23-33(26-29-12-6-3-7-13-29)38-37(42)34(27-30-14-8-4-9-15-30)39-35(40)24-20-28-18-21-32(22-19-28)31-16-10-5-11-17-31/h3-25,33-34H,2,26-27H2,1H3,(H,38,42)(H,39,40)/b24-20+,25-23+.
What are the key properties of ethyl (E)-5-phenyl-4-[[3-phenyl-2-[[(E)-3-(4-phenylphenyl)prop-2-enoyl]amino]propanoyl]amino]pent-2-enoate?
ethyl (E)-5-phenyl-4-[[3-phenyl-2-[[(E)-3-(4-phenylphenyl)prop-2-enoyl]amino]propanoyl]amino]pent-2-enoate has a molecular weight of 572.71 g/mol, XLogP of 5.94, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-5-phenyl-4-[[3-phenyl-2-[[(E)-3-(4-phenylphenyl)prop-2-enoyl]amino]propanoyl]amino]pent-2-enoate is sourced from PubChem (CID 162533829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).