2-amino-2-(3-bromophenyl)-N-[(5R)-3,3-dimethyl-7-oxo-2-(2H-tetrazol-5-yl)-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]acetamide

C16H18BrN7O2S — CID 70604586

IUPAC2-amino-2-(3-bromophenyl)-N-[(5R)-3,3-dimethyl-7-oxo-2-(2H-tetrazol-5-yl)-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]acetamide
SMILESCC1(C)S[C@@H]2C(NC(=O)C(N)c3cccc(Br)c3)C(=O)N2C1c1nn[nH]n1
InChIInChI=1S/C16H18BrN7O2S/c1-16(2)11(12-20-22-23-21-12)24-14(26)10(15(24)27-16)19-13(25)9(18)7-4-3-5-8(17)6-7/h3-6,9-11,15H,18H2,1-2H3,(H,19,25)(H,20,21,22,23)/t9?,10?,11?,15-/m1/s1
InChIKeyNSAIIXBSCLIGKT-FEATYDQSSA-N
MW452.34 g/mol
LogP0.88
Rot. Bonds4

About 2-amino-2-(3-bromophenyl)-N-[(5R)-3,3-dimethyl-7-oxo-2-(2H-tetrazol-5-yl)-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]acetamide

2-amino-2-(3-bromophenyl)-N-[(5R)-3,3-dimethyl-7-oxo-2-(2H-tetrazol-5-yl)-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]acetamide (PubChem CID 70604586) has the molecular formula C16H18BrN7O2S and a molecular weight of 452.34 g/mol. Its IUPAC name is 2-amino-2-(3-bromophenyl)-N-[(5R)-3,3-dimethyl-7-oxo-2-(2H-tetrazol-5-yl)-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]acetamide.

Molecular Properties

Compound Name2-amino-2-(3-bromophenyl)-N-[(5R)-3,3-dimethyl-7-oxo-2-(2H-tetrazol-5-yl)-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]acetamide
PubChem CID70604586
Molecular FormulaC16H18BrN7O2S
Molecular Weight452.34 g/mol
Exact Mass451.04
IUPAC Name2-amino-2-(3-bromophenyl)-N-[(5R)-3,3-dimethyl-7-oxo-2-(2H-tetrazol-5-yl)-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]acetamide
SMILESCC1(C)S[C@@H]2C(NC(=O)C(N)c3cccc(Br)c3)C(=O)N2C1c1nn[nH]n1
InChIInChI=1S/C16H18BrN7O2S/c1-16(2)11(12-20-22-23-21-12)24-14(26)10(15(24)27-16)19-13(25)9(18)7-4-3-5-8(17)6-7/h3-6,9-11,15H,18H2,1-2H3,(H,19,25)(H,20,21,22,23)/t9?,10?,11?,15-/m1/s1
InChIKeyNSAIIXBSCLIGKT-FEATYDQSSA-N
XLogP0.88
TPSA129.89 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.34
LogP ≤ 50.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

(2R)-2-amino-2-(4-aminophenyl)-N-[(2S,5R,6R)-3,3-dimethyl-7-oxo-2-(2H-tetrazol-5-yl)-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]acetamide
CID 117065566
2-amino-2-(3,4-dichlorophenyl)-N-[(5S)-3,3-dimethyl-7-oxo-2-(2H-tetrazol-5-yl)-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]acetamide
CID 54036007
2-amino-N-[(5S)-3,3-dimethyl-7-oxo-2-(2H-tetrazol-5-yl)-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]-2-(4-hydroxyphenyl)acetamide;trihydrate
CID 70604912
(3-bromophenyl) 3-[[(5R)-3,3-dimethyl-7-oxo-2-(2H-tetrazol-5-yl)-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]amino]-3-oxo-2-phenylpropanoate
CID 70605207
2-amino-2-(3-chloro-4-hydroxyphenyl)-N-[(5R)-3,3-dimethyl-7-oxo-2-(2H-tetrazol-5-yl)-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]acetamide
CID 70605893
N'-[(5R)-3,3-dimethyl-7-oxo-2-(2H-tetrazol-5-yl)-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]-2-phenylpropanediamide
CID 70605159
N-[(5R)-3,3-dimethyl-7-oxo-2-(2H-tetrazol-5-yl)-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]-2-hydroxy-2-phenylacetamide
CID 70604260
2-[[(5S)-3,3-dimethyl-7-oxo-2-(2H-tetrazol-5-yl)-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]amino]-2-oxo-1-phenylethanesulfonic acid
CID 54068741
N-[(5S)-3,3-dimethyl-7-oxo-2-(2H-tetrazol-5-yl)-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]-2-(1,3-dioxoisoindol-2-yl)-2-phenylacetamide
CID 54508899
2-(dimethylaminomethylideneamino)-N-[(5R)-3,3-dimethyl-7-oxo-2-(2H-tetrazol-5-yl)-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]-2-phenylacetamide
CID 70604614
2-[2-(1-aminoethyl)phenyl]-N-[(5R)-3,3-dimethyl-7-oxo-2-(2H-tetrazol-5-yl)-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]acetamide
CID 70605252
N-[(5S)-3,3-dimethyl-7-oxo-2-(2H-tetrazol-5-yl)-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]-2,6-dimethoxybenzamide
CID 54516724

Frequently Asked Questions

What is the IUPAC name of 2-amino-2-(3-bromophenyl)-N-[(5R)-3,3-dimethyl-7-oxo-2-(2H-tetrazol-5-yl)-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]acetamide?
The IUPAC name of 2-amino-2-(3-bromophenyl)-N-[(5R)-3,3-dimethyl-7-oxo-2-(2H-tetrazol-5-yl)-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]acetamide (CID 70604586) is 2-amino-2-(3-bromophenyl)-N-[(5R)-3,3-dimethyl-7-oxo-2-(2H-tetrazol-5-yl)-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]acetamide.
What is the SMILES notation for 2-amino-2-(3-bromophenyl)-N-[(5R)-3,3-dimethyl-7-oxo-2-(2H-tetrazol-5-yl)-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]acetamide?
The canonical SMILES for 2-amino-2-(3-bromophenyl)-N-[(5R)-3,3-dimethyl-7-oxo-2-(2H-tetrazol-5-yl)-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]acetamide is CC1(C)S[C@@H]2C(NC(=O)C(N)c3cccc(Br)c3)C(=O)N2C1c1nn[nH]n1.
What is the InChIKey of 2-amino-2-(3-bromophenyl)-N-[(5R)-3,3-dimethyl-7-oxo-2-(2H-tetrazol-5-yl)-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]acetamide?
The InChIKey is NSAIIXBSCLIGKT-FEATYDQSSA-N. The full InChI is InChI=1S/C16H18BrN7O2S/c1-16(2)11(12-20-22-23-21-12)24-14(26)10(15(24)27-16)19-13(25)9(18)7-4-3-5-8(17)6-7/h3-6,9-11,15H,18H2,1-2H3,(H,19,25)(H,20,21,22,23)/t9?,10?,11?,15-/m1/s1.
What are the key properties of 2-amino-2-(3-bromophenyl)-N-[(5R)-3,3-dimethyl-7-oxo-2-(2H-tetrazol-5-yl)-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]acetamide?
2-amino-2-(3-bromophenyl)-N-[(5R)-3,3-dimethyl-7-oxo-2-(2H-tetrazol-5-yl)-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]acetamide has a molecular weight of 452.34 g/mol, XLogP of 0.88, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-(3-bromophenyl)-N-[(5R)-3,3-dimethyl-7-oxo-2-(2H-tetrazol-5-yl)-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]acetamide is sourced from PubChem (CID 70604586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).