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

C33H36N2O6 — CID 15959304

IUPACethyl (E,4S)-4-[[(2S)-2-[[(E)-3-(2,4-dimethoxyphenyl)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(OC)cc1OC
InChIInChI=1S/C33H36N2O6/c1-4-41-32(37)20-17-27(21-24-11-7-5-8-12-24)34-33(38)29(22-25-13-9-6-10-14-25)35-31(36)19-16-26-15-18-28(39-2)23-30(26)40-3/h5-20,23,27,29H,4,21-22H2,1-3H3,(H,34,38)(H,35,36)/b19-16+,20-17+/t27-,29+/m1/s1
InChIKeyACACSUQRMWRCPB-FUNSLCGPSA-N
MW556.66 g/mol
LogP4.29
Rot. Bonds14

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

ethyl (E,4S)-4-[[(2S)-2-[[(E)-3-(2,4-dimethoxyphenyl)prop-2-enoyl]amino]-3-phenylpropanoyl]amino]-5-phenylpent-2-enoate (PubChem CID 15959304) has the molecular formula C33H36N2O6 and a molecular weight of 556.66 g/mol. Its IUPAC name is ethyl (E,4S)-4-[[(2S)-2-[[(E)-3-(2,4-dimethoxyphenyl)prop-2-enoyl]amino]-3-phenylpropanoyl]amino]-5-phenylpent-2-enoate.

Molecular Properties

Compound Nameethyl (E,4S)-4-[[(2S)-2-[[(E)-3-(2,4-dimethoxyphenyl)prop-2-enoyl]amino]-3-phenylpropanoyl]amino]-5-phenylpent-2-enoate
PubChem CID15959304
Molecular FormulaC33H36N2O6
Molecular Weight556.66 g/mol
Exact Mass556.26
IUPAC Nameethyl (E,4S)-4-[[(2S)-2-[[(E)-3-(2,4-dimethoxyphenyl)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(OC)cc1OC
InChIInChI=1S/C33H36N2O6/c1-4-41-32(37)20-17-27(21-24-11-7-5-8-12-24)34-33(38)29(22-25-13-9-6-10-14-25)35-31(36)19-16-26-15-18-28(39-2)23-30(26)40-3/h5-20,23,27,29H,4,21-22H2,1-3H3,(H,34,38)(H,35,36)/b19-16+,20-17+/t27-,29+/m1/s1
InChIKeyACACSUQRMWRCPB-FUNSLCGPSA-N
XLogP4.29
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.66
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 ethyl (E,4S)-4-[[(2S)-2-[[(E)-3-(2,4-dimethoxyphenyl)prop-2-enoyl]amino]-3-phenylpropanoyl]amino]-5-phenylpent-2-enoate?
The IUPAC name of ethyl (E,4S)-4-[[(2S)-2-[[(E)-3-(2,4-dimethoxyphenyl)prop-2-enoyl]amino]-3-phenylpropanoyl]amino]-5-phenylpent-2-enoate (CID 15959304) is ethyl (E,4S)-4-[[(2S)-2-[[(E)-3-(2,4-dimethoxyphenyl)prop-2-enoyl]amino]-3-phenylpropanoyl]amino]-5-phenylpent-2-enoate.
What is the SMILES notation for ethyl (E,4S)-4-[[(2S)-2-[[(E)-3-(2,4-dimethoxyphenyl)prop-2-enoyl]amino]-3-phenylpropanoyl]amino]-5-phenylpent-2-enoate?
The canonical SMILES for ethyl (E,4S)-4-[[(2S)-2-[[(E)-3-(2,4-dimethoxyphenyl)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(OC)cc1OC.
What is the InChIKey of ethyl (E,4S)-4-[[(2S)-2-[[(E)-3-(2,4-dimethoxyphenyl)prop-2-enoyl]amino]-3-phenylpropanoyl]amino]-5-phenylpent-2-enoate?
The InChIKey is ACACSUQRMWRCPB-FUNSLCGPSA-N. The full InChI is InChI=1S/C33H36N2O6/c1-4-41-32(37)20-17-27(21-24-11-7-5-8-12-24)34-33(38)29(22-25-13-9-6-10-14-25)35-31(36)19-16-26-15-18-28(39-2)23-30(26)40-3/h5-20,23,27,29H,4,21-22H2,1-3H3,(H,34,38)(H,35,36)/b19-16+,20-17+/t27-,29+/m1/s1.
What are the key properties of ethyl (E,4S)-4-[[(2S)-2-[[(E)-3-(2,4-dimethoxyphenyl)prop-2-enoyl]amino]-3-phenylpropanoyl]amino]-5-phenylpent-2-enoate?
ethyl (E,4S)-4-[[(2S)-2-[[(E)-3-(2,4-dimethoxyphenyl)prop-2-enoyl]amino]-3-phenylpropanoyl]amino]-5-phenylpent-2-enoate has a molecular weight of 556.66 g/mol, XLogP of 4.29, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E,4S)-4-[[(2S)-2-[[(E)-3-(2,4-dimethoxyphenyl)prop-2-enoyl]amino]-3-phenylpropanoyl]amino]-5-phenylpent-2-enoate is sourced from PubChem (CID 15959304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).