(2S)-1-(2-amino-3-phenylpropanoyl)-N-[[2-(tetrazol-1-yl)phenyl]methyl]pyrrolidine-2-carboxamide

C22H25N7O2 — CID 70115634

IUPAC(2S)-1-(2-amino-3-phenylpropanoyl)-N-[[2-(tetrazol-1-yl)phenyl]methyl]pyrrolidine-2-carboxamide
SMILESNC(Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NCc1ccccc1-n1cnnn1
InChIInChI=1S/C22H25N7O2/c23-18(13-16-7-2-1-3-8-16)22(31)28-12-6-11-20(28)21(30)24-14-17-9-4-5-10-19(17)29-15-25-26-27-29/h1-5,7-10,15,18,20H,6,11-14,23H2,(H,24,30)/t18?,20-/m0/s1
InChIKeyFXPIKQBUDGUGAS-IJHRGXPZSA-N
MW419.49 g/mol
LogP0.84
Rot. Bonds7

About (2S)-1-(2-amino-3-phenylpropanoyl)-N-[[2-(tetrazol-1-yl)phenyl]methyl]pyrrolidine-2-carboxamide

(2S)-1-(2-amino-3-phenylpropanoyl)-N-[[2-(tetrazol-1-yl)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 70115634) has the molecular formula C22H25N7O2 and a molecular weight of 419.49 g/mol. Its IUPAC name is (2S)-1-(2-amino-3-phenylpropanoyl)-N-[[2-(tetrazol-1-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-(2-amino-3-phenylpropanoyl)-N-[[2-(tetrazol-1-yl)phenyl]methyl]pyrrolidine-2-carboxamide
PubChem CID70115634
Molecular FormulaC22H25N7O2
Molecular Weight419.49 g/mol
Exact Mass419.21
IUPAC Name(2S)-1-(2-amino-3-phenylpropanoyl)-N-[[2-(tetrazol-1-yl)phenyl]methyl]pyrrolidine-2-carboxamide
SMILESNC(Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NCc1ccccc1-n1cnnn1
InChIInChI=1S/C22H25N7O2/c23-18(13-16-7-2-1-3-8-16)22(31)28-12-6-11-20(28)21(30)24-14-17-9-4-5-10-19(17)29-15-25-26-27-29/h1-5,7-10,15,18,20H,6,11-14,23H2,(H,24,30)/t18?,20-/m0/s1
InChIKeyFXPIKQBUDGUGAS-IJHRGXPZSA-N
XLogP0.84
TPSA119.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.49
LogP ≤ 50.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-(2-amino-3-phenylpropanoyl)pyrrolidine-2-carboxamide
CID 10136556
(2R)-N-[(2R)-2-amino-3-phenylpropanoyl]-2-methyl-N-[[2-(tetrazol-1-yl)phenyl]methyl]pyrrolidine-1-carboxamide
CID 91591505
(2S)-1-[(2R)-2-amino-3-phenylpropanoyl]-N-[(4-carbamimidoylphenyl)methyl]pyrrolidine-2-carboxamide;dihydrochloride
CID 45140771
1-[(2S)-2-amino-3-phenylpropanoyl]-N-methylpyrrolidine-2-carboxamide
CID 61164772
(2R)-1-[(2S)-2-amino-3-phenylpropanoyl]-N-[(4-sulfamoylphenyl)methyl]pyrrolidine-2-carboxamide
CID 41076113
(2S)-1-[(2R)-2-amino-3-phenylpropanoyl]-N-[(4-methanehydrazonoylphenyl)methyl]pyrrolidine-2-carboxamide
CID 70004063
(2S)-1-(2-amino-3-phenylpropanoyl)-N-[(4-methanehydrazonoylphenyl)methyl]pyrrolidine-2-carboxamide;hydrochloride
CID 174455746
1-[(2S)-2-amino-3-phenylpropanoyl]-N-methylpiperidine-2-carboxamide
CID 61163933
methyl 1-[(2S)-2-amino-3-phenylpropanoyl]pyrrolidine-2-carboxylate
CID 61163138
(2S)-2-[[(2S)-1-[(2S)-2-amino-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid
CID 71548717
2-[[1-(2-amino-3-phenylpropanoyl)pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid
CID 18223326
2-[[1-[2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]acetic acid
CID 18232113

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(2-amino-3-phenylpropanoyl)-N-[[2-(tetrazol-1-yl)phenyl]methyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-(2-amino-3-phenylpropanoyl)-N-[[2-(tetrazol-1-yl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 70115634) is (2S)-1-(2-amino-3-phenylpropanoyl)-N-[[2-(tetrazol-1-yl)phenyl]methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-(2-amino-3-phenylpropanoyl)-N-[[2-(tetrazol-1-yl)phenyl]methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-(2-amino-3-phenylpropanoyl)-N-[[2-(tetrazol-1-yl)phenyl]methyl]pyrrolidine-2-carboxamide is NC(Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NCc1ccccc1-n1cnnn1.
What is the InChIKey of (2S)-1-(2-amino-3-phenylpropanoyl)-N-[[2-(tetrazol-1-yl)phenyl]methyl]pyrrolidine-2-carboxamide?
The InChIKey is FXPIKQBUDGUGAS-IJHRGXPZSA-N. The full InChI is InChI=1S/C22H25N7O2/c23-18(13-16-7-2-1-3-8-16)22(31)28-12-6-11-20(28)21(30)24-14-17-9-4-5-10-19(17)29-15-25-26-27-29/h1-5,7-10,15,18,20H,6,11-14,23H2,(H,24,30)/t18?,20-/m0/s1.
What are the key properties of (2S)-1-(2-amino-3-phenylpropanoyl)-N-[[2-(tetrazol-1-yl)phenyl]methyl]pyrrolidine-2-carboxamide?
(2S)-1-(2-amino-3-phenylpropanoyl)-N-[[2-(tetrazol-1-yl)phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 419.49 g/mol, XLogP of 0.84, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(2-amino-3-phenylpropanoyl)-N-[[2-(tetrazol-1-yl)phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 70115634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).