(2S,4S)-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-1-[(2R)-3-cyclopropyl-2-hydroxypropanoyl]-4,5-dimethylpyrrolidine-2-carboxamide

C21H27ClN6O3 — CID 70288858

IUPAC(2S,4S)-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-1-[(2R)-3-cyclopropyl-2-hydroxypropanoyl]-4,5-dimethylpyrrolidine-2-carboxamide
SMILESCC1[C@@H](C)C[C@@H](C(=O)NCc2cc(Cl)ccc2-n2cnnn2)N1C(=O)[C@H](O)CC1CC1
InChIInChI=1S/C21H27ClN6O3/c1-12-7-18(28(13(12)2)21(31)19(29)8-14-3-4-14)20(30)23-10-15-9-16(22)5-6-17(15)27-11-24-25-26-27/h5-6,9,11-14,18-19,29H,3-4,7-8,10H2,1-2H3,(H,23,30)/t12-,13?,18-,19+/m0/s1
InChIKeyPAXIKQKDXONNNU-BPBOJLQBSA-N
MW446.94 g/mol
LogP1.72
Rot. Bonds7

About (2S,4S)-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-1-[(2R)-3-cyclopropyl-2-hydroxypropanoyl]-4,5-dimethylpyrrolidine-2-carboxamide

(2S,4S)-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-1-[(2R)-3-cyclopropyl-2-hydroxypropanoyl]-4,5-dimethylpyrrolidine-2-carboxamide (PubChem CID 70288858) has the molecular formula C21H27ClN6O3 and a molecular weight of 446.94 g/mol. Its IUPAC name is (2S,4S)-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-1-[(2R)-3-cyclopropyl-2-hydroxypropanoyl]-4,5-dimethylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4S)-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-1-[(2R)-3-cyclopropyl-2-hydroxypropanoyl]-4,5-dimethylpyrrolidine-2-carboxamide
PubChem CID70288858
Molecular FormulaC21H27ClN6O3
Molecular Weight446.94 g/mol
Exact Mass446.18
IUPAC Name(2S,4S)-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-1-[(2R)-3-cyclopropyl-2-hydroxypropanoyl]-4,5-dimethylpyrrolidine-2-carboxamide
SMILESCC1[C@@H](C)C[C@@H](C(=O)NCc2cc(Cl)ccc2-n2cnnn2)N1C(=O)[C@H](O)CC1CC1
InChIInChI=1S/C21H27ClN6O3/c1-12-7-18(28(13(12)2)21(31)19(29)8-14-3-4-14)20(30)23-10-15-9-16(22)5-6-17(15)27-11-24-25-26-27/h5-6,9,11-14,18-19,29H,3-4,7-8,10H2,1-2H3,(H,23,30)/t12-,13?,18-,19+/m0/s1
InChIKeyPAXIKQKDXONNNU-BPBOJLQBSA-N
XLogP1.72
TPSA113.24 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.94
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(1S,3S,5S)-2-[(2R)-2-(3-chlorophenyl)-2-hydroxyacetyl]-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 25154412
N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-2-[(2R)-2-hydroxyhexanoyl]-3,4-dihydropyrazole-3-carboxamide
CID 140545245
(3S)-2-[(2R)-2-amino-4,4-dimethylpentanoyl]-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-3,4-dihydropyrazole-3-carboxamide
CID 58017518
N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-1-[(2R)-piperidine-2-carbonyl]pyrrolidine-2-carboxamide
CID 142162747
(3S)-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-2-[(2R)-2-hydroxy-2-phenylacetyl]-3,4-dihydropyrazole-3-carboxamide
CID 58017500
(3S)-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-1,2-oxazolidine-3-carboxamide;hydrochloride
CID 66755297
(1R,2S,5S)-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-3-[(2R)-2-hydroxy-2-phenylacetyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 25154106
N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-2-[2-(2,3-difluorophenyl)-2-hydroxyacetyl]-1,2-oxazolidine-3-carboxamide
CID 140545256
2-[(2R)-2-amino-3-cyclohexylpropanoyl]-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-2-azabicyclo[2.1.1]hexane-1-carboxamide;hydrochloride
CID 68952689
(1S,2S,5R)-3-[(2R)-2-[3-chloro-5-(difluoromethoxy)phenyl]-2-hydroxyacetyl]-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 25154371
(1S,2S,5R)-3-[2-[3-chloro-5-(difluoromethoxy)phenyl]-2-hydroxyacetyl]-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 68952699
1-[(2S)-1-[[5-chloro-2-(tetrazol-1-yl)phenyl]methylamino]-1-oxopropan-2-yl]-4-phenylpiperidine-2-carboxamide
CID 153287122

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-1-[(2R)-3-cyclopropyl-2-hydroxypropanoyl]-4,5-dimethylpyrrolidine-2-carboxamide?
The IUPAC name of (2S,4S)-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-1-[(2R)-3-cyclopropyl-2-hydroxypropanoyl]-4,5-dimethylpyrrolidine-2-carboxamide (CID 70288858) is (2S,4S)-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-1-[(2R)-3-cyclopropyl-2-hydroxypropanoyl]-4,5-dimethylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4S)-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-1-[(2R)-3-cyclopropyl-2-hydroxypropanoyl]-4,5-dimethylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4S)-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-1-[(2R)-3-cyclopropyl-2-hydroxypropanoyl]-4,5-dimethylpyrrolidine-2-carboxamide is CC1[C@@H](C)C[C@@H](C(=O)NCc2cc(Cl)ccc2-n2cnnn2)N1C(=O)[C@H](O)CC1CC1.
What is the InChIKey of (2S,4S)-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-1-[(2R)-3-cyclopropyl-2-hydroxypropanoyl]-4,5-dimethylpyrrolidine-2-carboxamide?
The InChIKey is PAXIKQKDXONNNU-BPBOJLQBSA-N. The full InChI is InChI=1S/C21H27ClN6O3/c1-12-7-18(28(13(12)2)21(31)19(29)8-14-3-4-14)20(30)23-10-15-9-16(22)5-6-17(15)27-11-24-25-26-27/h5-6,9,11-14,18-19,29H,3-4,7-8,10H2,1-2H3,(H,23,30)/t12-,13?,18-,19+/m0/s1.
What are the key properties of (2S,4S)-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-1-[(2R)-3-cyclopropyl-2-hydroxypropanoyl]-4,5-dimethylpyrrolidine-2-carboxamide?
(2S,4S)-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-1-[(2R)-3-cyclopropyl-2-hydroxypropanoyl]-4,5-dimethylpyrrolidine-2-carboxamide has a molecular weight of 446.94 g/mol, XLogP of 1.72, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-1-[(2R)-3-cyclopropyl-2-hydroxypropanoyl]-4,5-dimethylpyrrolidine-2-carboxamide is sourced from PubChem (CID 70288858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).