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

C22H23N3O5 — CID 15858812

IUPACbenzyl N-[(2S)-1-oxo-1-[[(5R,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-WAOWUJCRSA-N
MW409.44 g/mol
LogP1.21
Rot. Bonds7

About benzyl N-[(2S)-1-oxo-1-[[(5R,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-[[(5R,6S)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-6-yl]amino]-3-phenylpropan-2-yl]carbamate (PubChem CID 15858812) has the molecular formula C22H23N3O5 and a molecular weight of 409.44 g/mol. Its IUPAC name is benzyl N-[(2S)-1-oxo-1-[[(5R,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-[[(5R,6S)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-6-yl]amino]-3-phenylpropan-2-yl]carbamate
PubChem CID15858812
Molecular FormulaC22H23N3O5
Molecular Weight409.44 g/mol
Exact Mass409.16
IUPAC Namebenzyl N-[(2S)-1-oxo-1-[[(5R,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-WAOWUJCRSA-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-[[(5R,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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Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1-oxo-1-[[(5R,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-[[(5R,6S)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-6-yl]amino]-3-phenylpropan-2-yl]carbamate (CID 15858812) is benzyl N-[(2S)-1-oxo-1-[[(5R,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-[[(5R,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-[[(5R,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-[[(5R,6S)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-6-yl]amino]-3-phenylpropan-2-yl]carbamate?
The InChIKey is VYRSXJDNPISAMG-WAOWUJCRSA-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-[[(5R,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-[[(5R,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-[[(5R,6S)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-6-yl]amino]-3-phenylpropan-2-yl]carbamate is sourced from PubChem (CID 15858812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).