benzyl N-[(2S)-1-[[(3S,5S)-5-(azidomethyl)pyrrolidin-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate

C22H26N6O3 — CID 139822213

IUPACbenzyl N-[(2S)-1-[[(3S,5S)-5-(azidomethyl)pyrrolidin-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
SMILES[N-]=[N+]=NC[C@@H]1C[C@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)OCc2ccccc2)CN1
InChIInChI=1S/C22H26N6O3/c23-28-25-14-18-12-19(13-24-18)26-21(29)20(11-16-7-3-1-4-8-16)27-22(30)31-15-17-9-5-2-6-10-17/h1-10,18-20,24H,11-15H2,(H,26,29)(H,27,30)/t18-,19-,20-/m0/s1
InChIKeyMYWZRAFFPXNPML-UFYCRDLUSA-N
MW422.49 g/mol
LogP2.68
Rot. Bonds9

About benzyl N-[(2S)-1-[[(3S,5S)-5-(azidomethyl)pyrrolidin-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate

benzyl N-[(2S)-1-[[(3S,5S)-5-(azidomethyl)pyrrolidin-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate (PubChem CID 139822213) has the molecular formula C22H26N6O3 and a molecular weight of 422.49 g/mol. Its IUPAC name is benzyl N-[(2S)-1-[[(3S,5S)-5-(azidomethyl)pyrrolidin-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-1-[[(3S,5S)-5-(azidomethyl)pyrrolidin-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
PubChem CID139822213
Molecular FormulaC22H26N6O3
Molecular Weight422.49 g/mol
Exact Mass422.21
IUPAC Namebenzyl N-[(2S)-1-[[(3S,5S)-5-(azidomethyl)pyrrolidin-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
SMILES[N-]=[N+]=NC[C@@H]1C[C@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)OCc2ccccc2)CN1
InChIInChI=1S/C22H26N6O3/c23-28-25-14-18-12-19(13-24-18)26-21(29)20(11-16-7-3-1-4-8-16)27-22(30)31-15-17-9-5-2-6-10-17/h1-10,18-20,24H,11-15H2,(H,26,29)(H,27,30)/t18-,19-,20-/m0/s1
InChIKeyMYWZRAFFPXNPML-UFYCRDLUSA-N
XLogP2.68
TPSA128.22 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.49
LogP ≤ 52.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1-[[(3S,5S)-5-(azidomethyl)pyrrolidin-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-1-[[(3S,5S)-5-(azidomethyl)pyrrolidin-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate (CID 139822213) is benzyl N-[(2S)-1-[[(3S,5S)-5-(azidomethyl)pyrrolidin-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-1-[[(3S,5S)-5-(azidomethyl)pyrrolidin-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-1-[[(3S,5S)-5-(azidomethyl)pyrrolidin-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate is [N-]=[N+]=NC[C@@H]1C[C@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)OCc2ccccc2)CN1.
What is the InChIKey of benzyl N-[(2S)-1-[[(3S,5S)-5-(azidomethyl)pyrrolidin-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?
The InChIKey is MYWZRAFFPXNPML-UFYCRDLUSA-N. The full InChI is InChI=1S/C22H26N6O3/c23-28-25-14-18-12-19(13-24-18)26-21(29)20(11-16-7-3-1-4-8-16)27-22(30)31-15-17-9-5-2-6-10-17/h1-10,18-20,24H,11-15H2,(H,26,29)(H,27,30)/t18-,19-,20-/m0/s1.
What are the key properties of benzyl N-[(2S)-1-[[(3S,5S)-5-(azidomethyl)pyrrolidin-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?
benzyl N-[(2S)-1-[[(3S,5S)-5-(azidomethyl)pyrrolidin-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate has a molecular weight of 422.49 g/mol, XLogP of 2.68, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-1-[[(3S,5S)-5-(azidomethyl)pyrrolidin-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate is sourced from PubChem (CID 139822213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).