(2R)-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-2-methyl-N-[(2S)-3-methylpyrrolidine-2-carbonyl]pyrrolidine-1-carboxamide

C20H26ClN7O2 — CID 91507079

IUPAC(2R)-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-2-methyl-N-[(2S)-3-methylpyrrolidine-2-carbonyl]pyrrolidine-1-carboxamide
SMILESCC1CCN[C@@H]1C(=O)N(Cc1cc(Cl)ccc1-n1cnnn1)C(=O)N1CCC[C@H]1C
InChIInChI=1S/C20H26ClN7O2/c1-13-7-8-22-18(13)19(29)27(20(30)26-9-3-4-14(26)2)11-15-10-16(21)5-6-17(15)28-12-23-24-25-28/h5-6,10,12-14,18,22H,3-4,7-9,11H2,1-2H3/t13?,14-,18+/m1/s1
InChIKeyMSPNJZMRJVATLD-HJFZTSBYSA-N
MW431.93 g/mol
LogP2.25
Rot. Bonds4

About (2R)-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-2-methyl-N-[(2S)-3-methylpyrrolidine-2-carbonyl]pyrrolidine-1-carboxamide

(2R)-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-2-methyl-N-[(2S)-3-methylpyrrolidine-2-carbonyl]pyrrolidine-1-carboxamide (PubChem CID 91507079) has the molecular formula C20H26ClN7O2 and a molecular weight of 431.93 g/mol. Its IUPAC name is (2R)-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-2-methyl-N-[(2S)-3-methylpyrrolidine-2-carbonyl]pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(2R)-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-2-methyl-N-[(2S)-3-methylpyrrolidine-2-carbonyl]pyrrolidine-1-carboxamide
PubChem CID91507079
Molecular FormulaC20H26ClN7O2
Molecular Weight431.93 g/mol
Exact Mass431.18
IUPAC Name(2R)-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-2-methyl-N-[(2S)-3-methylpyrrolidine-2-carbonyl]pyrrolidine-1-carboxamide
SMILESCC1CCN[C@@H]1C(=O)N(Cc1cc(Cl)ccc1-n1cnnn1)C(=O)N1CCC[C@H]1C
InChIInChI=1S/C20H26ClN7O2/c1-13-7-8-22-18(13)19(29)27(20(30)26-9-3-4-14(26)2)11-15-10-16(21)5-6-17(15)28-12-23-24-25-28/h5-6,10,12-14,18,22H,3-4,7-9,11H2,1-2H3/t13?,14-,18+/m1/s1
InChIKeyMSPNJZMRJVATLD-HJFZTSBYSA-N
XLogP2.25
TPSA96.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.93
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(2S)-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-3,3-dimethyl-N-[(2R)-2-methylpyrrolidine-1-carbonyl]pyrrolidine-2-carboxamide
CID 91075168
(2S,3R)-1-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-3-methylpyrrolidine-2-carboxamide
CID 90881973
N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-1-[(2R)-piperidine-2-carbonyl]pyrrolidine-2-carboxamide
CID 142162747
(2R)-N-[(2R)-2-amino-3-phenylpropanoyl]-2-methyl-N-[[2-(tetrazol-1-yl)phenyl]methyl]pyrrolidine-1-carboxamide
CID 91591505
tert-butyl (2S)-2-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]propanoyl]azetidine-1-carboxylate
CID 160702453
acetic acid;[5-chloro-2-(tetrazol-1-yl)phenyl]methanamine
CID 68844112
5-chloro-N-(2-methylpiperidin-3-yl)-2-(tetrazol-1-yl)benzamide
CID 120576545
N-[1-[5-chloro-2-(tetrazol-1-yl)phenyl]ethyl]-1-(2-hydroxy-3,3-dimethylbutanoyl)azetidine-2-carboxamide
CID 123409227
N-[(2,4-dichlorophenyl)methyl]-N,3-dimethylpiperidine-2-carboxamide
CID 107067660
(4S)-4-amino-1-[5-chloro-2-(tetrazol-1-yl)phenyl]pentan-3-one
CID 157144853
5-chloro-N-(pyrrolidin-2-ylmethyl)-2-(tetrazol-1-yl)benzamide;hydrochloride
CID 119509965
(2S)-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-2-[[(2R,4S)-4-[(3,5-dimethylphenyl)methyl]pyrrolidin-2-yl]methylamino]propanamide
CID 163680105

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-2-methyl-N-[(2S)-3-methylpyrrolidine-2-carbonyl]pyrrolidine-1-carboxamide?
The IUPAC name of (2R)-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-2-methyl-N-[(2S)-3-methylpyrrolidine-2-carbonyl]pyrrolidine-1-carboxamide (CID 91507079) is (2R)-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-2-methyl-N-[(2S)-3-methylpyrrolidine-2-carbonyl]pyrrolidine-1-carboxamide.
What is the SMILES notation for (2R)-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-2-methyl-N-[(2S)-3-methylpyrrolidine-2-carbonyl]pyrrolidine-1-carboxamide?
The canonical SMILES for (2R)-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-2-methyl-N-[(2S)-3-methylpyrrolidine-2-carbonyl]pyrrolidine-1-carboxamide is CC1CCN[C@@H]1C(=O)N(Cc1cc(Cl)ccc1-n1cnnn1)C(=O)N1CCC[C@H]1C.
What is the InChIKey of (2R)-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-2-methyl-N-[(2S)-3-methylpyrrolidine-2-carbonyl]pyrrolidine-1-carboxamide?
The InChIKey is MSPNJZMRJVATLD-HJFZTSBYSA-N. The full InChI is InChI=1S/C20H26ClN7O2/c1-13-7-8-22-18(13)19(29)27(20(30)26-9-3-4-14(26)2)11-15-10-16(21)5-6-17(15)28-12-23-24-25-28/h5-6,10,12-14,18,22H,3-4,7-9,11H2,1-2H3/t13?,14-,18+/m1/s1.
What are the key properties of (2R)-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-2-methyl-N-[(2S)-3-methylpyrrolidine-2-carbonyl]pyrrolidine-1-carboxamide?
(2R)-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-2-methyl-N-[(2S)-3-methylpyrrolidine-2-carbonyl]pyrrolidine-1-carboxamide has a molecular weight of 431.93 g/mol, XLogP of 2.25, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-2-methyl-N-[(2S)-3-methylpyrrolidine-2-carbonyl]pyrrolidine-1-carboxamide is sourced from PubChem (CID 91507079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).