benzyl N-[(2S)-1-oxo-3-phenyl-1-[2-[3-(2-phenylethyl)oxirane-2-carbonyl]hydrazinyl]propan-2-yl]carbamate

C28H29N3O5 — CID 10368186

IUPACbenzyl N-[(2S)-1-oxo-3-phenyl-1-[2-[3-(2-phenylethyl)oxirane-2-carbonyl]hydrazinyl]propan-2-yl]carbamate
SMILESO=C(N[C@@H](Cc1ccccc1)C(=O)NNC(=O)C1OC1CCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C28H29N3O5/c32-26(30-31-27(33)25-24(36-25)17-16-20-10-4-1-5-11-20)23(18-21-12-6-2-7-13-21)29-28(34)35-19-22-14-8-3-9-15-22/h1-15,23-25H,16-19H2,(H,29,34)(H,30,32)(H,31,33)/t23-,24?,25?/m0/s1
InChIKeyJGOPXSVVAUUQBV-KAVZGVEFSA-N
MW487.56 g/mol
LogP3.07
Rot. Bonds10

About benzyl N-[(2S)-1-oxo-3-phenyl-1-[2-[3-(2-phenylethyl)oxirane-2-carbonyl]hydrazinyl]propan-2-yl]carbamate

benzyl N-[(2S)-1-oxo-3-phenyl-1-[2-[3-(2-phenylethyl)oxirane-2-carbonyl]hydrazinyl]propan-2-yl]carbamate (PubChem CID 10368186) has the molecular formula C28H29N3O5 and a molecular weight of 487.56 g/mol. Its IUPAC name is benzyl N-[(2S)-1-oxo-3-phenyl-1-[2-[3-(2-phenylethyl)oxirane-2-carbonyl]hydrazinyl]propan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-1-oxo-3-phenyl-1-[2-[3-(2-phenylethyl)oxirane-2-carbonyl]hydrazinyl]propan-2-yl]carbamate
PubChem CID10368186
Molecular FormulaC28H29N3O5
Molecular Weight487.56 g/mol
Exact Mass487.21
IUPAC Namebenzyl N-[(2S)-1-oxo-3-phenyl-1-[2-[3-(2-phenylethyl)oxirane-2-carbonyl]hydrazinyl]propan-2-yl]carbamate
SMILESO=C(N[C@@H](Cc1ccccc1)C(=O)NNC(=O)C1OC1CCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C28H29N3O5/c32-26(30-31-27(33)25-24(36-25)17-16-20-10-4-1-5-11-20)23(18-21-12-6-2-7-13-21)29-28(34)35-19-22-14-8-3-9-15-22/h1-15,23-25H,16-19H2,(H,29,34)(H,30,32)(H,31,33)/t23-,24?,25?/m0/s1
InChIKeyJGOPXSVVAUUQBV-KAVZGVEFSA-N
XLogP3.07
TPSA109.06 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.56
LogP ≤ 53.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-4-amino-1,4-dioxo-1-[2-[3-(2-phenylethyl)oxirane-2-carbonyl]hydrazinyl]butan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate
CID 10054236
ethyl 3-[[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]carbamoyl]oxirane-2-carboxylate
CID 10343980
benzyl N-[1-(2-ethoxycarbonylhydrazinyl)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 12802541
benzyl N-[(2S)-1-[2-(furan-2-carbonyl)hydrazinyl]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 9366703
benzyl N-[1-oxo-3-phenyl-1-(4-phenylbutylamino)propan-2-yl]carbamate
CID 141145245
benzyl 3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 4283517
benzyl N-[1-(benzylamino)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 4805903
benzyl N-[(2S)-1-[(1-amino-1-oxo-3-phenylpropan-2-yl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 177394473
benzyl N-[1-[(4-hydroxy-3-oxo-1-phenylbutan-2-yl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 3364674
benzyl N-[(2S)-1-oxo-1-[(1-oxo-1,3-diphenylpropan-2-yl)amino]-3-phenylpropan-2-yl]carbamate
CID 12968144
benzyl N-[(2S)-1-oxo-3-phenyl-1-[16-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]hexadecylamino]propan-2-yl]carbamate
CID 71491760
benzyl N-[(2S)-1-oxo-3-phenyl-1-[10-[[(2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]decylamino]propan-2-yl]carbamate
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Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1-oxo-3-phenyl-1-[2-[3-(2-phenylethyl)oxirane-2-carbonyl]hydrazinyl]propan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-1-oxo-3-phenyl-1-[2-[3-(2-phenylethyl)oxirane-2-carbonyl]hydrazinyl]propan-2-yl]carbamate (CID 10368186) is benzyl N-[(2S)-1-oxo-3-phenyl-1-[2-[3-(2-phenylethyl)oxirane-2-carbonyl]hydrazinyl]propan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-1-oxo-3-phenyl-1-[2-[3-(2-phenylethyl)oxirane-2-carbonyl]hydrazinyl]propan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-1-oxo-3-phenyl-1-[2-[3-(2-phenylethyl)oxirane-2-carbonyl]hydrazinyl]propan-2-yl]carbamate is O=C(N[C@@H](Cc1ccccc1)C(=O)NNC(=O)C1OC1CCc1ccccc1)OCc1ccccc1.
What is the InChIKey of benzyl N-[(2S)-1-oxo-3-phenyl-1-[2-[3-(2-phenylethyl)oxirane-2-carbonyl]hydrazinyl]propan-2-yl]carbamate?
The InChIKey is JGOPXSVVAUUQBV-KAVZGVEFSA-N. The full InChI is InChI=1S/C28H29N3O5/c32-26(30-31-27(33)25-24(36-25)17-16-20-10-4-1-5-11-20)23(18-21-12-6-2-7-13-21)29-28(34)35-19-22-14-8-3-9-15-22/h1-15,23-25H,16-19H2,(H,29,34)(H,30,32)(H,31,33)/t23-,24?,25?/m0/s1.
What are the key properties of benzyl N-[(2S)-1-oxo-3-phenyl-1-[2-[3-(2-phenylethyl)oxirane-2-carbonyl]hydrazinyl]propan-2-yl]carbamate?
benzyl N-[(2S)-1-oxo-3-phenyl-1-[2-[3-(2-phenylethyl)oxirane-2-carbonyl]hydrazinyl]propan-2-yl]carbamate has a molecular weight of 487.56 g/mol, XLogP of 3.07, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-1-oxo-3-phenyl-1-[2-[3-(2-phenylethyl)oxirane-2-carbonyl]hydrazinyl]propan-2-yl]carbamate is sourced from PubChem (CID 10368186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).