benzyl N-[(2S)-1-oxo-1-[[(5S,6S)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-6-yl]amino]-3-phenylpropan-2-yl]carbamate

C22H23N3O5 — CID 10047111

IUPACbenzyl N-[(2S)-1-oxo-1-[[(5S,6S)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-6-yl]amino]-3-phenylpropan-2-yl]carbamate
SMILESO=C(N[C@@H](Cc1ccccc1)C(=O)N[C@@H]1C(=O)N2CCO[C@@H]12)OCc1ccccc1
InChIInChI=1S/C22H23N3O5/c26-19(24-18-20(27)25-11-12-29-21(18)25)17(13-15-7-3-1-4-8-15)23-22(28)30-14-16-9-5-2-6-10-16/h1-10,17-18,21H,11-14H2,(H,23,28)(H,24,26)/t17-,18+,21-/m0/s1
InChIKeyVYRSXJDNPISAMG-UEXGIBASSA-N
MW409.44 g/mol
LogP1.21
Rot. Bonds7

About benzyl N-[(2S)-1-oxo-1-[[(5S,6S)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-6-yl]amino]-3-phenylpropan-2-yl]carbamate

benzyl N-[(2S)-1-oxo-1-[[(5S,6S)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-6-yl]amino]-3-phenylpropan-2-yl]carbamate (PubChem CID 10047111) has the molecular formula C22H23N3O5 and a molecular weight of 409.44 g/mol. Its IUPAC name is benzyl N-[(2S)-1-oxo-1-[[(5S,6S)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-6-yl]amino]-3-phenylpropan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-1-oxo-1-[[(5S,6S)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-6-yl]amino]-3-phenylpropan-2-yl]carbamate
PubChem CID10047111
Molecular FormulaC22H23N3O5
Molecular Weight409.44 g/mol
Exact Mass409.16
IUPAC Namebenzyl N-[(2S)-1-oxo-1-[[(5S,6S)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-6-yl]amino]-3-phenylpropan-2-yl]carbamate
SMILESO=C(N[C@@H](Cc1ccccc1)C(=O)N[C@@H]1C(=O)N2CCO[C@@H]12)OCc1ccccc1
InChIInChI=1S/C22H23N3O5/c26-19(24-18-20(27)25-11-12-29-21(18)25)17(13-15-7-3-1-4-8-15)23-22(28)30-14-16-9-5-2-6-10-16/h1-10,17-18,21H,11-14H2,(H,23,28)(H,24,26)/t17-,18+,21-/m0/s1
InChIKeyVYRSXJDNPISAMG-UEXGIBASSA-N
XLogP1.21
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.44
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze benzyl N-[(2S)-1-oxo-1-[[(5S,6S)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-6-yl]amino]-3-phenylpropan-2-yl]carbamate with MolForge

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Related Compounds

Nalpha-[(Benzyloxy)carbonyl]-N-{(2s)-1-Oxo-3-[(3s)-2-Oxopyrrolidin-3-Yl]propan-2-Yl}-L-Phenylalaninamide
CID 44578234
N-[(Phenylmethoxy)carbonyl]-L-phenylalanyl-L-proline methyl ester
CID 11090880
N-Benzyloxycarbonylphenylalanylalanine
CID 152128
Ethyl ((2-(((benzyloxy)carbonyl)amino)-3-phenylpropanoyl)amino)acetate
CID 381816
(S)-Benzyl (1-amino-1-oxo-3-phenylpropan-2-yl)carbamate
CID 2755911
Ethyl ((benzyloxy)carbonyl)-L-phenylalanylglycinate
CID 12628842
Carbobenzyloxyglycylglycyl-L-proline benzyl ester
CID 297813
(3R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1-[2-(benzyloxy)ethyl]-3-methyl-1,4-diazepan-2-one
CID 23647120
Cbz-xiThr(tBu)(tBu)-Phe-Ala((S)-2-oxopyrrolidin-3-yl)-al
CID 155489966
benzyl N-[(1S)-1-benzyl-2-oxo-2-(3-oxopyrrolidin-1-yl)ethyl]carbamate
CID 468485
[1-Benzyl-3-(2-tert-butylcarbamoyl-pyrrolidin-1-yl)-2,3-dioxo-propyl]-carbamic acid benzyl ester
CID 468563
((S)-1-{(S)-1-[(S)-1-Formyl-2-(2-oxo-pyrrolidin-1-yl)-ethylcarbamoyl]-2-phenyl-ethylcarbamoyl}-3-methyl-butyl)-carbamic acid benzyl ester
CID 516007

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1-oxo-1-[[(5S,6S)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-6-yl]amino]-3-phenylpropan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-1-oxo-1-[[(5S,6S)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-6-yl]amino]-3-phenylpropan-2-yl]carbamate (CID 10047111) is benzyl N-[(2S)-1-oxo-1-[[(5S,6S)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-6-yl]amino]-3-phenylpropan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-1-oxo-1-[[(5S,6S)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-6-yl]amino]-3-phenylpropan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-1-oxo-1-[[(5S,6S)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-6-yl]amino]-3-phenylpropan-2-yl]carbamate is O=C(N[C@@H](Cc1ccccc1)C(=O)N[C@@H]1C(=O)N2CCO[C@@H]12)OCc1ccccc1.
What is the InChIKey of benzyl N-[(2S)-1-oxo-1-[[(5S,6S)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-6-yl]amino]-3-phenylpropan-2-yl]carbamate?
The InChIKey is VYRSXJDNPISAMG-UEXGIBASSA-N. The full InChI is InChI=1S/C22H23N3O5/c26-19(24-18-20(27)25-11-12-29-21(18)25)17(13-15-7-3-1-4-8-15)23-22(28)30-14-16-9-5-2-6-10-16/h1-10,17-18,21H,11-14H2,(H,23,28)(H,24,26)/t17-,18+,21-/m0/s1.
What are the key properties of benzyl N-[(2S)-1-oxo-1-[[(5S,6S)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-6-yl]amino]-3-phenylpropan-2-yl]carbamate?
benzyl N-[(2S)-1-oxo-1-[[(5S,6S)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-6-yl]amino]-3-phenylpropan-2-yl]carbamate has a molecular weight of 409.44 g/mol, XLogP of 1.21, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-1-oxo-1-[[(5S,6S)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-6-yl]amino]-3-phenylpropan-2-yl]carbamate is sourced from PubChem (CID 10047111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).