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

C16H25N7O6S — CID 70604912

IUPAC2-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
SMILESCC1(C)S[C@H]2C(NC(=O)C(N)c3ccc(O)cc3)C(=O)N2C1c1nn[nH]n1.O.O.O
InChIInChI=1S/C16H19N7O3S.3H2O/c1-16(2)11(12-19-21-22-20-12)23-14(26)10(15(23)27-16)18-13(25)9(17)7-3-5-8(24)6-4-7;;;/h3-6,9-11,15,24H,17H2,1-2H3,(H,18,25)(H,19,20,21,22);3*1H2/t9?,10?,11?,15-;;;/m0.../s1
InChIKeyDBIXXWPIUVOUJR-BPBUPPAWSA-N
MW443.49 g/mol
LogP-2.65
Rot. Bonds4

About 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

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 (PubChem CID 70604912) has the molecular formula C16H25N7O6S and a molecular weight of 443.49 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-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
PubChem CID70604912
Molecular FormulaC16H25N7O6S
Molecular Weight443.49 g/mol
Exact Mass443.16
IUPAC Name2-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
SMILESCC1(C)S[C@H]2C(NC(=O)C(N)c3ccc(O)cc3)C(=O)N2C1c1nn[nH]n1.O.O.O
InChIInChI=1S/C16H19N7O3S.3H2O/c1-16(2)11(12-19-21-22-20-12)23-14(26)10(15(23)27-16)18-13(25)9(17)7-3-5-8(24)6-4-7;;;/h3-6,9-11,15,24H,17H2,1-2H3,(H,18,25)(H,19,20,21,22);3*1H2/t9?,10?,11?,15-;;;/m0.../s1
InChIKeyDBIXXWPIUVOUJR-BPBUPPAWSA-N
XLogP-2.65
TPSA244.62 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.49
LogP ≤ 5-2.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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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-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
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
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-[(5R)-3,3-dimethyl-7-oxo-2-(2H-tetrazol-5-yl)-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]acetamide
CID 70626120
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-(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
actinium;(2R)-6-[[(2R)-2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 59047659

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1(C)S[C@H]2C(NC(=O)C(N)c3ccc(O)cc3)C(=O)N2C1c1nn[nH]n1.O.O.O.
What is the InChIKey of 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?
The InChIKey is DBIXXWPIUVOUJR-BPBUPPAWSA-N. The full InChI is InChI=1S/C16H19N7O3S.3H2O/c1-16(2)11(12-19-21-22-20-12)23-14(26)10(15(23)27-16)18-13(25)9(17)7-3-5-8(24)6-4-7;;;/h3-6,9-11,15,24H,17H2,1-2H3,(H,18,25)(H,19,20,21,22);3*1H2/t9?,10?,11?,15-;;;/m0.../s1.
What are the key properties of 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?
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 has a molecular weight of 443.49 g/mol, XLogP of -2.65, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 70604912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).