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

C21H28ClN7O2 — CID 91075168

IUPAC(2S)-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-3,3-dimethyl-N-[(2R)-2-methylpyrrolidine-1-carbonyl]pyrrolidine-2-carboxamide
SMILESC[C@@H]1CCCN1C(=O)N(Cc1cc(Cl)ccc1-n1cnnn1)C(=O)[C@H]1NCCC1(C)C
InChIInChI=1S/C21H28ClN7O2/c1-14-5-4-10-27(14)20(31)28(19(30)18-21(2,3)8-9-23-18)12-15-11-16(22)6-7-17(15)29-13-24-25-26-29/h6-7,11,13-14,18,23H,4-5,8-10,12H2,1-3H3/t14-,18-/m1/s1
InChIKeyGXMSSTAMVIANCU-RDTXWAMCSA-N
MW445.96 g/mol
LogP2.64
Rot. Bonds4

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

(2S)-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-3,3-dimethyl-N-[(2R)-2-methylpyrrolidine-1-carbonyl]pyrrolidine-2-carboxamide (PubChem CID 91075168) has the molecular formula C21H28ClN7O2 and a molecular weight of 445.96 g/mol. Its IUPAC name is (2S)-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-3,3-dimethyl-N-[(2R)-2-methylpyrrolidine-1-carbonyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-3,3-dimethyl-N-[(2R)-2-methylpyrrolidine-1-carbonyl]pyrrolidine-2-carboxamide
PubChem CID91075168
Molecular FormulaC21H28ClN7O2
Molecular Weight445.96 g/mol
Exact Mass445.20
IUPAC Name(2S)-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-3,3-dimethyl-N-[(2R)-2-methylpyrrolidine-1-carbonyl]pyrrolidine-2-carboxamide
SMILESC[C@@H]1CCCN1C(=O)N(Cc1cc(Cl)ccc1-n1cnnn1)C(=O)[C@H]1NCCC1(C)C
InChIInChI=1S/C21H28ClN7O2/c1-14-5-4-10-27(14)20(31)28(19(30)18-21(2,3)8-9-23-18)12-15-11-16(22)6-7-17(15)29-13-24-25-26-29/h6-7,11,13-14,18,23H,4-5,8-10,12H2,1-3H3/t14-,18-/m1/s1
InChIKeyGXMSSTAMVIANCU-RDTXWAMCSA-N
XLogP2.64
TPSA96.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.96
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(2R)-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-2-methyl-N-[(2S)-3-methylpyrrolidine-2-carbonyl]pyrrolidine-1-carboxamide
CID 91507079
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
(2S,3R)-1-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-3-methylpyrrolidine-2-carboxamide
CID 90881973
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
(4S)-4-amino-1-[5-chloro-2-(tetrazol-1-yl)phenyl]pentan-3-one
CID 157144853
(4R)-N-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-1-[(2R)-3,3-dimethylpyrrolidine-2-carbonyl]-4-fluoropyrrolidine-2-carboxamide
CID 142882716
5-chloro-N-(pyrrolidin-2-ylmethyl)-2-(tetrazol-1-yl)benzamide;hydrochloride
CID 119509965
N-[1-[5-chloro-2-(tetrazol-1-yl)phenyl]ethyl]-1-(2-hydroxy-3,3-dimethylbutanoyl)azetidine-2-carboxamide
CID 123409227
(3S)-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-1,2-oxazolidine-3-carboxamide;hydrochloride
CID 66755297

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-3,3-dimethyl-N-[(2R)-2-methylpyrrolidine-1-carbonyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-3,3-dimethyl-N-[(2R)-2-methylpyrrolidine-1-carbonyl]pyrrolidine-2-carboxamide (CID 91075168) is (2S)-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-3,3-dimethyl-N-[(2R)-2-methylpyrrolidine-1-carbonyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-3,3-dimethyl-N-[(2R)-2-methylpyrrolidine-1-carbonyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-3,3-dimethyl-N-[(2R)-2-methylpyrrolidine-1-carbonyl]pyrrolidine-2-carboxamide is C[C@@H]1CCCN1C(=O)N(Cc1cc(Cl)ccc1-n1cnnn1)C(=O)[C@H]1NCCC1(C)C.
What is the InChIKey of (2S)-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-3,3-dimethyl-N-[(2R)-2-methylpyrrolidine-1-carbonyl]pyrrolidine-2-carboxamide?
The InChIKey is GXMSSTAMVIANCU-RDTXWAMCSA-N. The full InChI is InChI=1S/C21H28ClN7O2/c1-14-5-4-10-27(14)20(31)28(19(30)18-21(2,3)8-9-23-18)12-15-11-16(22)6-7-17(15)29-13-24-25-26-29/h6-7,11,13-14,18,23H,4-5,8-10,12H2,1-3H3/t14-,18-/m1/s1.
What are the key properties of (2S)-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-3,3-dimethyl-N-[(2R)-2-methylpyrrolidine-1-carbonyl]pyrrolidine-2-carboxamide?
(2S)-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-3,3-dimethyl-N-[(2R)-2-methylpyrrolidine-1-carbonyl]pyrrolidine-2-carboxamide has a molecular weight of 445.96 g/mol, XLogP of 2.64, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-3,3-dimethyl-N-[(2R)-2-methylpyrrolidine-1-carbonyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 91075168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).