2-amino-2-methyl-N-[(1S)-1-[1-[[3-(methylsulfonylmethyl)phenyl]methyl]-2,3-dihydrotetrazol-5-yl]-2-phenylmethoxyethyl]propanamide

C23H32N6O4S — CID 59118304

IUPAC2-amino-2-methyl-N-[(1S)-1-[1-[[3-(methylsulfonylmethyl)phenyl]methyl]-2,3-dihydrotetrazol-5-yl]-2-phenylmethoxyethyl]propanamide
SMILESCC(C)(N)C(=O)N[C@H](COCc1ccccc1)C1=NNNN1Cc1cccc(CS(C)(=O)=O)c1
InChIInChI=1S/C23H32N6O4S/c1-23(2,24)22(30)25-20(15-33-14-17-8-5-4-6-9-17)21-26-27-28-29(21)13-18-10-7-11-19(12-18)16-34(3,31)32/h4-12,20,27-28H,13-16,24H2,1-3H3,(H,25,30)/t20-/m1/s1
InChIKeyTTWIOUORSZKNPB-HXUWFJFHSA-N
MW488.61 g/mol
LogP0.81
Rot. Bonds11

About 2-amino-2-methyl-N-[(1S)-1-[1-[[3-(methylsulfonylmethyl)phenyl]methyl]-2,3-dihydrotetrazol-5-yl]-2-phenylmethoxyethyl]propanamide

2-amino-2-methyl-N-[(1S)-1-[1-[[3-(methylsulfonylmethyl)phenyl]methyl]-2,3-dihydrotetrazol-5-yl]-2-phenylmethoxyethyl]propanamide (PubChem CID 59118304) has the molecular formula C23H32N6O4S and a molecular weight of 488.61 g/mol. Its IUPAC name is 2-amino-2-methyl-N-[(1S)-1-[1-[[3-(methylsulfonylmethyl)phenyl]methyl]-2,3-dihydrotetrazol-5-yl]-2-phenylmethoxyethyl]propanamide.

Molecular Properties

Compound Name2-amino-2-methyl-N-[(1S)-1-[1-[[3-(methylsulfonylmethyl)phenyl]methyl]-2,3-dihydrotetrazol-5-yl]-2-phenylmethoxyethyl]propanamide
PubChem CID59118304
Molecular FormulaC23H32N6O4S
Molecular Weight488.61 g/mol
Exact Mass488.22
IUPAC Name2-amino-2-methyl-N-[(1S)-1-[1-[[3-(methylsulfonylmethyl)phenyl]methyl]-2,3-dihydrotetrazol-5-yl]-2-phenylmethoxyethyl]propanamide
SMILESCC(C)(N)C(=O)N[C@H](COCc1ccccc1)C1=NNNN1Cc1cccc(CS(C)(=O)=O)c1
InChIInChI=1S/C23H32N6O4S/c1-23(2,24)22(30)25-20(15-33-14-17-8-5-4-6-9-17)21-26-27-28-29(21)13-18-10-7-11-19(12-18)16-34(3,31)32/h4-12,20,27-28H,13-16,24H2,1-3H3,(H,25,30)/t20-/m1/s1
InChIKeyTTWIOUORSZKNPB-HXUWFJFHSA-N
XLogP0.81
TPSA138.15 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.61
LogP ≤ 50.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Related Compounds

2-amino-2-methyl-N-[(1S)-2-phenylmethoxy-1-[1-[(E)-3-phenylprop-2-enyl]-2,3-dihydrotetrazol-5-yl]ethyl]propanamide
CID 59118307
2-amino-N-[1-[6-(methanesulfonamido)-2H-indazol-3-yl]-2-phenylmethoxyethyl]-2-methylpropanamide
CID 67314938
2-amino-N-[(1S)-1-(5-fluoro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-phenylmethoxyethyl]-2-methylpropanamide;methane
CID 159288015
2-amino-2-methyl-N-[(1S)-1-(6-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-phenylmethoxyethyl]propanamide
CID 10044493
2-amino-N-[(1S)-1-(8-benzyl-7-oxo-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)-2-phenylmethoxyethyl]-2-methylpropanamide;methane
CID 162046351
2-amino-N-[(1S)-1-(6-chloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-phenylmethoxyethyl]-2-methylpropanamide
CID 10068827
2-amino-2-methyl-N-[(1S)-2-phenylmethoxy-1-[5-(pyridin-2-yloxymethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]ethyl]propanamide
CID 58783721
2-amino-2-methyl-N-[(1S)-1-(6-methylsulfanyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-phenylmethoxyethyl]propanamide
CID 70800627
[3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-[1,3]thiazolo[2,3-c][1,2,4]triazol-5-yl]methyl N-methyl-N-(2-methylsulfonylethyl)carbamate
CID 58783883
2-amino-2-methyl-N-(1-oxo-3-phenylmethoxypropan-2-yl)propanamide
CID 56998841
2-amino-2-methyl-N-[(1S)-2-phenylmethoxy-1-(8-phenylmethoxy-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]propanamide;methane
CID 159226946
3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylic acid
CID 89441556

Frequently Asked Questions

What is the IUPAC name of 2-amino-2-methyl-N-[(1S)-1-[1-[[3-(methylsulfonylmethyl)phenyl]methyl]-2,3-dihydrotetrazol-5-yl]-2-phenylmethoxyethyl]propanamide?
The IUPAC name of 2-amino-2-methyl-N-[(1S)-1-[1-[[3-(methylsulfonylmethyl)phenyl]methyl]-2,3-dihydrotetrazol-5-yl]-2-phenylmethoxyethyl]propanamide (CID 59118304) is 2-amino-2-methyl-N-[(1S)-1-[1-[[3-(methylsulfonylmethyl)phenyl]methyl]-2,3-dihydrotetrazol-5-yl]-2-phenylmethoxyethyl]propanamide.
What is the SMILES notation for 2-amino-2-methyl-N-[(1S)-1-[1-[[3-(methylsulfonylmethyl)phenyl]methyl]-2,3-dihydrotetrazol-5-yl]-2-phenylmethoxyethyl]propanamide?
The canonical SMILES for 2-amino-2-methyl-N-[(1S)-1-[1-[[3-(methylsulfonylmethyl)phenyl]methyl]-2,3-dihydrotetrazol-5-yl]-2-phenylmethoxyethyl]propanamide is CC(C)(N)C(=O)N[C@H](COCc1ccccc1)C1=NNNN1Cc1cccc(CS(C)(=O)=O)c1.
What is the InChIKey of 2-amino-2-methyl-N-[(1S)-1-[1-[[3-(methylsulfonylmethyl)phenyl]methyl]-2,3-dihydrotetrazol-5-yl]-2-phenylmethoxyethyl]propanamide?
The InChIKey is TTWIOUORSZKNPB-HXUWFJFHSA-N. The full InChI is InChI=1S/C23H32N6O4S/c1-23(2,24)22(30)25-20(15-33-14-17-8-5-4-6-9-17)21-26-27-28-29(21)13-18-10-7-11-19(12-18)16-34(3,31)32/h4-12,20,27-28H,13-16,24H2,1-3H3,(H,25,30)/t20-/m1/s1.
What are the key properties of 2-amino-2-methyl-N-[(1S)-1-[1-[[3-(methylsulfonylmethyl)phenyl]methyl]-2,3-dihydrotetrazol-5-yl]-2-phenylmethoxyethyl]propanamide?
2-amino-2-methyl-N-[(1S)-1-[1-[[3-(methylsulfonylmethyl)phenyl]methyl]-2,3-dihydrotetrazol-5-yl]-2-phenylmethoxyethyl]propanamide has a molecular weight of 488.61 g/mol, XLogP of 0.81, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-methyl-N-[(1S)-1-[1-[[3-(methylsulfonylmethyl)phenyl]methyl]-2,3-dihydrotetrazol-5-yl]-2-phenylmethoxyethyl]propanamide is sourced from PubChem (CID 59118304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).