ethyl (E,4S)-4-[[(2S)-2-[[(Z)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]amino]-3-phenylpropanoyl]amino]-5-phenylpent-2-enoate

C33H37N3O4 — CID 171344343

IUPACethyl (E,4S)-4-[[(2S)-2-[[(Z)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]amino]-3-phenylpropanoyl]amino]-5-phenylpent-2-enoate
SMILESCCOC(=O)/C=C/[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)/C=C\c1ccc(N(C)C)cc1
InChIInChI=1S/C33H37N3O4/c1-4-40-32(38)22-18-28(23-26-11-7-5-8-12-26)34-33(39)30(24-27-13-9-6-10-14-27)35-31(37)21-17-25-15-19-29(20-16-25)36(2)3/h5-22,28,30H,4,23-24H2,1-3H3,(H,34,39)(H,35,37)/b21-17-,22-18+/t28-,30+/m1/s1
InChIKeyJWPLKCWYGMPRGX-NMBJHOKLSA-N
MW539.68 g/mol
LogP4.34
Rot. Bonds13

About ethyl (E,4S)-4-[[(2S)-2-[[(Z)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]amino]-3-phenylpropanoyl]amino]-5-phenylpent-2-enoate

ethyl (E,4S)-4-[[(2S)-2-[[(Z)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]amino]-3-phenylpropanoyl]amino]-5-phenylpent-2-enoate (PubChem CID 171344343) has the molecular formula C33H37N3O4 and a molecular weight of 539.68 g/mol. Its IUPAC name is ethyl (E,4S)-4-[[(2S)-2-[[(Z)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]amino]-3-phenylpropanoyl]amino]-5-phenylpent-2-enoate.

Molecular Properties

Compound Nameethyl (E,4S)-4-[[(2S)-2-[[(Z)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]amino]-3-phenylpropanoyl]amino]-5-phenylpent-2-enoate
PubChem CID171344343
Molecular FormulaC33H37N3O4
Molecular Weight539.68 g/mol
Exact Mass539.28
IUPAC Nameethyl (E,4S)-4-[[(2S)-2-[[(Z)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]amino]-3-phenylpropanoyl]amino]-5-phenylpent-2-enoate
SMILESCCOC(=O)/C=C/[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)/C=C\c1ccc(N(C)C)cc1
InChIInChI=1S/C33H37N3O4/c1-4-40-32(38)22-18-28(23-26-11-7-5-8-12-26)34-33(39)30(24-27-13-9-6-10-14-27)35-31(37)21-17-25-15-19-29(20-16-25)36(2)3/h5-22,28,30H,4,23-24H2,1-3H3,(H,34,39)(H,35,37)/b21-17-,22-18+/t28-,30+/m1/s1
InChIKeyJWPLKCWYGMPRGX-NMBJHOKLSA-N
XLogP4.34
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.68
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl (E)-5-phenyl-4-[[3-phenyl-2-[[(E)-3-(4-phenylphenyl)prop-2-enoyl]amino]propanoyl]amino]pent-2-enoate
CID 162533829
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
(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-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(4-phenylphenyl)pent-2-enoate
CID 10023609
methyl (2S)-2-[3-[4-(dimethylamino)phenyl]prop-2-enoylamino]-3-tritylsulfanylpropanoate
CID 123261260
ethyl 3-[4-(N-[4-(3-ethoxy-3-oxoprop-1-enyl)phenyl]anilino)phenyl]prop-2-enoate
CID 139035919
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

Frequently Asked Questions

What is the IUPAC name of ethyl (E,4S)-4-[[(2S)-2-[[(Z)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]amino]-3-phenylpropanoyl]amino]-5-phenylpent-2-enoate?
The IUPAC name of ethyl (E,4S)-4-[[(2S)-2-[[(Z)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]amino]-3-phenylpropanoyl]amino]-5-phenylpent-2-enoate (CID 171344343) is ethyl (E,4S)-4-[[(2S)-2-[[(Z)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]amino]-3-phenylpropanoyl]amino]-5-phenylpent-2-enoate.
What is the SMILES notation for ethyl (E,4S)-4-[[(2S)-2-[[(Z)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]amino]-3-phenylpropanoyl]amino]-5-phenylpent-2-enoate?
The canonical SMILES for ethyl (E,4S)-4-[[(2S)-2-[[(Z)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]amino]-3-phenylpropanoyl]amino]-5-phenylpent-2-enoate is CCOC(=O)/C=C/[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)/C=C\c1ccc(N(C)C)cc1.
What is the InChIKey of ethyl (E,4S)-4-[[(2S)-2-[[(Z)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]amino]-3-phenylpropanoyl]amino]-5-phenylpent-2-enoate?
The InChIKey is JWPLKCWYGMPRGX-NMBJHOKLSA-N. The full InChI is InChI=1S/C33H37N3O4/c1-4-40-32(38)22-18-28(23-26-11-7-5-8-12-26)34-33(39)30(24-27-13-9-6-10-14-27)35-31(37)21-17-25-15-19-29(20-16-25)36(2)3/h5-22,28,30H,4,23-24H2,1-3H3,(H,34,39)(H,35,37)/b21-17-,22-18+/t28-,30+/m1/s1.
What are the key properties of ethyl (E,4S)-4-[[(2S)-2-[[(Z)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]amino]-3-phenylpropanoyl]amino]-5-phenylpent-2-enoate?
ethyl (E,4S)-4-[[(2S)-2-[[(Z)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]amino]-3-phenylpropanoyl]amino]-5-phenylpent-2-enoate has a molecular weight of 539.68 g/mol, XLogP of 4.34, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E,4S)-4-[[(2S)-2-[[(Z)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]amino]-3-phenylpropanoyl]amino]-5-phenylpent-2-enoate is sourced from PubChem (CID 171344343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).