N-[(2S)-1-oxo-3-phenyl-1-(pyrrolidine-1-carbonylamino)propan-2-yl]benzotriazole-1-carboxamide

C21H22N6O3 — CID 5273827

IUPACN-[(2S)-1-oxo-3-phenyl-1-(pyrrolidine-1-carbonylamino)propan-2-yl]benzotriazole-1-carboxamide
SMILESO=C(NC(=O)N1CCCC1)[C@H](Cc1ccccc1)NC(=O)n1nnc2ccccc21
InChIInChI=1S/C21H22N6O3/c28-19(23-20(29)26-12-6-7-13-26)17(14-15-8-2-1-3-9-15)22-21(30)27-18-11-5-4-10-16(18)24-25-27/h1-5,8-11,17H,6-7,12-14H2,(H,22,30)(H,23,28,29)/t17-/m0/s1
InChIKeyQGNAEGPCMRSGGS-KRWDZBQOSA-N
MW406.45 g/mol
LogP1.93
Rot. Bonds4

About N-[(2S)-1-oxo-3-phenyl-1-(pyrrolidine-1-carbonylamino)propan-2-yl]benzotriazole-1-carboxamide

N-[(2S)-1-oxo-3-phenyl-1-(pyrrolidine-1-carbonylamino)propan-2-yl]benzotriazole-1-carboxamide (PubChem CID 5273827) has the molecular formula C21H22N6O3 and a molecular weight of 406.45 g/mol. Its IUPAC name is N-[(2S)-1-oxo-3-phenyl-1-(pyrrolidine-1-carbonylamino)propan-2-yl]benzotriazole-1-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-oxo-3-phenyl-1-(pyrrolidine-1-carbonylamino)propan-2-yl]benzotriazole-1-carboxamide
PubChem CID5273827
Molecular FormulaC21H22N6O3
Molecular Weight406.45 g/mol
Exact Mass406.18
IUPAC NameN-[(2S)-1-oxo-3-phenyl-1-(pyrrolidine-1-carbonylamino)propan-2-yl]benzotriazole-1-carboxamide
SMILESO=C(NC(=O)N1CCCC1)[C@H](Cc1ccccc1)NC(=O)n1nnc2ccccc21
InChIInChI=1S/C21H22N6O3/c28-19(23-20(29)26-12-6-7-13-26)17(14-15-8-2-1-3-9-15)22-21(30)27-18-11-5-4-10-16(18)24-25-27/h1-5,8-11,17H,6-7,12-14H2,(H,22,30)(H,23,28,29)/t17-/m0/s1
InChIKeyQGNAEGPCMRSGGS-KRWDZBQOSA-N
XLogP1.93
TPSA109.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.45
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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2-[(2-Benzotriazol-1-yl-acetyl)-(2-methoxy-ethyl)-amino]-N-(2-methoxy-ethyl)-2-phenyl-acetamide
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2-(4-acetamido-N-[2-(benzotriazol-1-yl)acetyl]anilino)-N-tert-butyl-2-(3-fluorophenyl)acetamide
CID 46897845
2-(4-acetamido-N-[2-(benzotriazol-1-yl)acetyl]anilino)-N-benzyl-2-(3-fluorophenyl)acetamide
CID 46897848
ALP-POS-a1bdc92a-1
CID 156906889
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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-oxo-3-phenyl-1-(pyrrolidine-1-carbonylamino)propan-2-yl]benzotriazole-1-carboxamide?
The IUPAC name of N-[(2S)-1-oxo-3-phenyl-1-(pyrrolidine-1-carbonylamino)propan-2-yl]benzotriazole-1-carboxamide (CID 5273827) is N-[(2S)-1-oxo-3-phenyl-1-(pyrrolidine-1-carbonylamino)propan-2-yl]benzotriazole-1-carboxamide.
What is the SMILES notation for N-[(2S)-1-oxo-3-phenyl-1-(pyrrolidine-1-carbonylamino)propan-2-yl]benzotriazole-1-carboxamide?
The canonical SMILES for N-[(2S)-1-oxo-3-phenyl-1-(pyrrolidine-1-carbonylamino)propan-2-yl]benzotriazole-1-carboxamide is O=C(NC(=O)N1CCCC1)[C@H](Cc1ccccc1)NC(=O)n1nnc2ccccc21.
What is the InChIKey of N-[(2S)-1-oxo-3-phenyl-1-(pyrrolidine-1-carbonylamino)propan-2-yl]benzotriazole-1-carboxamide?
The InChIKey is QGNAEGPCMRSGGS-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H22N6O3/c28-19(23-20(29)26-12-6-7-13-26)17(14-15-8-2-1-3-9-15)22-21(30)27-18-11-5-4-10-16(18)24-25-27/h1-5,8-11,17H,6-7,12-14H2,(H,22,30)(H,23,28,29)/t17-/m0/s1.
What are the key properties of N-[(2S)-1-oxo-3-phenyl-1-(pyrrolidine-1-carbonylamino)propan-2-yl]benzotriazole-1-carboxamide?
N-[(2S)-1-oxo-3-phenyl-1-(pyrrolidine-1-carbonylamino)propan-2-yl]benzotriazole-1-carboxamide has a molecular weight of 406.45 g/mol, XLogP of 1.93, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-oxo-3-phenyl-1-(pyrrolidine-1-carbonylamino)propan-2-yl]benzotriazole-1-carboxamide is sourced from PubChem (CID 5273827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).