(2S)-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-2-[[(2R,4S)-4-[(3,5-dimethylphenyl)methyl]pyrrolidin-2-yl]methylamino]propanamide

C25H32ClN7O — CID 163680105

IUPAC(2S)-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-2-[[(2R,4S)-4-[(3,5-dimethylphenyl)methyl]pyrrolidin-2-yl]methylamino]propanamide
SMILESCc1cc(C)cc(C[C@@H]2CN[C@@H](CN[C@@H](C)C(=O)NCc3cc(Cl)ccc3-n3cnnn3)C2)c1
InChIInChI=1S/C25H32ClN7O/c1-16-6-17(2)8-19(7-16)9-20-10-23(28-12-20)14-27-18(3)25(34)29-13-21-11-22(26)4-5-24(21)33-15-30-31-32-33/h4-8,11,15,18,20,23,27-28H,9-10,12-14H2,1-3H3,(H,29,34)/t18-,20-,23+/m0/s1
InChIKeyJKCPATVTYSQWTE-GREBRCKQSA-N
MW482.03 g/mol
LogP2.75
Rot. Bonds9

About (2S)-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-2-[[(2R,4S)-4-[(3,5-dimethylphenyl)methyl]pyrrolidin-2-yl]methylamino]propanamide

(2S)-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-2-[[(2R,4S)-4-[(3,5-dimethylphenyl)methyl]pyrrolidin-2-yl]methylamino]propanamide (PubChem CID 163680105) has the molecular formula C25H32ClN7O and a molecular weight of 482.03 g/mol. Its IUPAC name is (2S)-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-2-[[(2R,4S)-4-[(3,5-dimethylphenyl)methyl]pyrrolidin-2-yl]methylamino]propanamide.

Molecular Properties

Compound Name(2S)-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-2-[[(2R,4S)-4-[(3,5-dimethylphenyl)methyl]pyrrolidin-2-yl]methylamino]propanamide
PubChem CID163680105
Molecular FormulaC25H32ClN7O
Molecular Weight482.03 g/mol
Exact Mass481.24
IUPAC Name(2S)-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-2-[[(2R,4S)-4-[(3,5-dimethylphenyl)methyl]pyrrolidin-2-yl]methylamino]propanamide
SMILESCc1cc(C)cc(C[C@@H]2CN[C@@H](CN[C@@H](C)C(=O)NCc3cc(Cl)ccc3-n3cnnn3)C2)c1
InChIInChI=1S/C25H32ClN7O/c1-16-6-17(2)8-19(7-16)9-20-10-23(28-12-20)14-27-18(3)25(34)29-13-21-11-22(26)4-5-24(21)33-15-30-31-32-33/h4-8,11,15,18,20,23,27-28H,9-10,12-14H2,1-3H3,(H,29,34)/t18-,20-,23+/m0/s1
InChIKeyJKCPATVTYSQWTE-GREBRCKQSA-N
XLogP2.75
TPSA96.76 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.03
LogP ≤ 52.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (2S)-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-2-[[(2R,4S)-4-[(3,5-dimethylphenyl)methyl]pyrrolidin-2-yl]methylamino]propanamide with MolForge

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Related Compounds

(2R)-2-amino-N-[(2S)-1-[[5-chloro-2-(tetrazol-1-yl)phenyl]methylamino]-1-oxopropan-2-yl]-4-phenylbutanamide
CID 147930560
(3S)-N'-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-3-methyl-2-(2-phenylethyl)butanediamide
CID 153286727
1-[(2S)-1-[[5-chloro-2-(tetrazol-1-yl)phenyl]methylamino]-1-oxopropan-2-yl]-4-phenylpiperidine-2-carboxamide
CID 153287122
(3S)-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-1,2-oxazolidine-3-carboxamide;hydrochloride
CID 66755297
N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-1-[(2R)-piperidine-2-carbonyl]pyrrolidine-2-carboxamide
CID 142162747
(2S,4S)-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-1-[(2R)-3-cyclopropyl-2-hydroxypropanoyl]-4,5-dimethylpyrrolidine-2-carboxamide
CID 70288858
(2R)-2-amino-N-[(2S)-1-[[5-chloro-2-(tetrazol-1-yl)phenyl]methylamino]-1-oxobutan-2-yl]-4,4-dimethylpentanamide
CID 58760153
5-chloro-N-(pyrrolidin-2-ylmethyl)-2-(tetrazol-1-yl)benzamide;hydrochloride
CID 119509965
(3S)-2-[(2R)-2-amino-4,4-dimethylpentanoyl]-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-3,4-dihydropyrazole-3-carboxamide
CID 58017518
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
(4S)-4-amino-1-[5-chloro-2-(tetrazol-1-yl)phenyl]pentan-3-one
CID 157144853
acetic acid;[5-chloro-2-(tetrazol-1-yl)phenyl]methanamine
CID 68844112

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-2-[[(2R,4S)-4-[(3,5-dimethylphenyl)methyl]pyrrolidin-2-yl]methylamino]propanamide?
The IUPAC name of (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) is (2S)-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-2-[[(2R,4S)-4-[(3,5-dimethylphenyl)methyl]pyrrolidin-2-yl]methylamino]propanamide.
What is the SMILES notation for (2S)-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-2-[[(2R,4S)-4-[(3,5-dimethylphenyl)methyl]pyrrolidin-2-yl]methylamino]propanamide?
The canonical SMILES for (2S)-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-2-[[(2R,4S)-4-[(3,5-dimethylphenyl)methyl]pyrrolidin-2-yl]methylamino]propanamide is Cc1cc(C)cc(C[C@@H]2CN[C@@H](CN[C@@H](C)C(=O)NCc3cc(Cl)ccc3-n3cnnn3)C2)c1.
What is the InChIKey of (2S)-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-2-[[(2R,4S)-4-[(3,5-dimethylphenyl)methyl]pyrrolidin-2-yl]methylamino]propanamide?
The InChIKey is JKCPATVTYSQWTE-GREBRCKQSA-N. The full InChI is InChI=1S/C25H32ClN7O/c1-16-6-17(2)8-19(7-16)9-20-10-23(28-12-20)14-27-18(3)25(34)29-13-21-11-22(26)4-5-24(21)33-15-30-31-32-33/h4-8,11,15,18,20,23,27-28H,9-10,12-14H2,1-3H3,(H,29,34)/t18-,20-,23+/m0/s1.
What are the key properties of (2S)-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-2-[[(2R,4S)-4-[(3,5-dimethylphenyl)methyl]pyrrolidin-2-yl]methylamino]propanamide?
(2S)-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-2-[[(2R,4S)-4-[(3,5-dimethylphenyl)methyl]pyrrolidin-2-yl]methylamino]propanamide has a molecular weight of 482.03 g/mol, XLogP of 2.75, 9 rotatable bonds, 3 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]-2-[[(2R,4S)-4-[(3,5-dimethylphenyl)methyl]pyrrolidin-2-yl]methylamino]propanamide is sourced from PubChem (CID 163680105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).