prop-2-ynyl 2-benzamido-3-[3,4-bis(benzylperoxy)phenyl]propanoate

C33H29NO7 — CID 88672841

IUPACprop-2-ynyl 2-benzamido-3-[3,4-bis(benzylperoxy)phenyl]propanoate
SMILESC#CCOC(=O)C(Cc1ccc(OOCc2ccccc2)c(OOCc2ccccc2)c1)NC(=O)c1ccccc1
InChIInChI=1S/C33H29NO7/c1-2-20-37-33(36)29(34-32(35)28-16-10-5-11-17-28)21-27-18-19-30(40-38-23-25-12-6-3-7-13-25)31(22-27)41-39-24-26-14-8-4-9-15-26/h1,3-19,22,29H,20-21,23-24H2,(H,34,35)
InChIKeyYTCNYAMPUHRQDB-UHFFFAOYSA-N
MW551.60 g/mol
LogP5.23
Rot. Bonds14

About prop-2-ynyl 2-benzamido-3-[3,4-bis(benzylperoxy)phenyl]propanoate

prop-2-ynyl 2-benzamido-3-[3,4-bis(benzylperoxy)phenyl]propanoate (PubChem CID 88672841) has the molecular formula C33H29NO7 and a molecular weight of 551.60 g/mol. Its IUPAC name is prop-2-ynyl 2-benzamido-3-[3,4-bis(benzylperoxy)phenyl]propanoate.

Molecular Properties

Compound Nameprop-2-ynyl 2-benzamido-3-[3,4-bis(benzylperoxy)phenyl]propanoate
PubChem CID88672841
Molecular FormulaC33H29NO7
Molecular Weight551.60 g/mol
Exact Mass551.19
IUPAC Nameprop-2-ynyl 2-benzamido-3-[3,4-bis(benzylperoxy)phenyl]propanoate
SMILESC#CCOC(=O)C(Cc1ccc(OOCc2ccccc2)c(OOCc2ccccc2)c1)NC(=O)c1ccccc1
InChIInChI=1S/C33H29NO7/c1-2-20-37-33(36)29(34-32(35)28-16-10-5-11-17-28)21-27-18-19-30(40-38-23-25-12-6-3-7-13-25)31(22-27)41-39-24-26-14-8-4-9-15-26/h1,3-19,22,29H,20-21,23-24H2,(H,34,35)
InChIKeyYTCNYAMPUHRQDB-UHFFFAOYSA-N
XLogP5.23
TPSA92.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.60
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

prop-2-ynyl (2S)-3-phenyl-2-(prop-2-ynoxycarbonylamino)propanoate
CID 42637951
[4-(2-benzamido-3-ethoxy-3-oxopropyl)-2-benzoyloxyphenyl] benzoate
CID 162952199
N-[(2R)-1-oxo-3-phenyl-1-(phenylmethoxyamino)propan-2-yl]benzamide
CID 9227321
[4-(difluoromethoxy)-3-methoxyphenyl]methyl 2-benzamido-3-phenylpropanoate
CID 46817744
methyl (2R)-2-benzamido-3-(4-hydroxy-3-methoxyphenyl)propanoate
CID 720743
bis(prop-2-ynyl) (2S)-2-[[3,5-bis[[(2S)-1,4-dioxo-1,4-bis(prop-2-ynoxy)butan-2-yl]carbamoyl]benzoyl]amino]butanedioate
CID 42605053
2-hydroxyethyl (2S)-2-benzamido-3-(4-hydroxy-3-methoxyphenyl)propanoate
CID 10861285
benzyl 3-[3,4-bis(phenylmethoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 18627050
dibenzyl (2S)-2-benzamidobutanedioate
CID 14420333
methyl 3-(2-benzamido-3-ethoxy-3-oxopropyl)benzoate
CID 2801513
[2-(1-benzofuran-2-yl)-2-oxoethyl] (2S)-2-benzamido-3-phenylpropanoate
CID 2340919
2-[2-(2-chloroethoxy)ethoxy]ethyl 2-[(4-ethynylbenzoyl)amino]-3-phenylpropanoate
CID 102006238

Frequently Asked Questions

What is the IUPAC name of prop-2-ynyl 2-benzamido-3-[3,4-bis(benzylperoxy)phenyl]propanoate?
The IUPAC name of prop-2-ynyl 2-benzamido-3-[3,4-bis(benzylperoxy)phenyl]propanoate (CID 88672841) is prop-2-ynyl 2-benzamido-3-[3,4-bis(benzylperoxy)phenyl]propanoate.
What is the SMILES notation for prop-2-ynyl 2-benzamido-3-[3,4-bis(benzylperoxy)phenyl]propanoate?
The canonical SMILES for prop-2-ynyl 2-benzamido-3-[3,4-bis(benzylperoxy)phenyl]propanoate is C#CCOC(=O)C(Cc1ccc(OOCc2ccccc2)c(OOCc2ccccc2)c1)NC(=O)c1ccccc1.
What is the InChIKey of prop-2-ynyl 2-benzamido-3-[3,4-bis(benzylperoxy)phenyl]propanoate?
The InChIKey is YTCNYAMPUHRQDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29NO7/c1-2-20-37-33(36)29(34-32(35)28-16-10-5-11-17-28)21-27-18-19-30(40-38-23-25-12-6-3-7-13-25)31(22-27)41-39-24-26-14-8-4-9-15-26/h1,3-19,22,29H,20-21,23-24H2,(H,34,35).
What are the key properties of prop-2-ynyl 2-benzamido-3-[3,4-bis(benzylperoxy)phenyl]propanoate?
prop-2-ynyl 2-benzamido-3-[3,4-bis(benzylperoxy)phenyl]propanoate has a molecular weight of 551.60 g/mol, XLogP of 5.23, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-ynyl 2-benzamido-3-[3,4-bis(benzylperoxy)phenyl]propanoate is sourced from PubChem (CID 88672841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).