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

C17H19N7O3S — CID 70605159

IUPACN'-[(5R)-3,3-dimethyl-7-oxo-2-(2H-tetrazol-5-yl)-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]-2-phenylpropanediamide
SMILESCC1(C)S[C@@H]2C(NC(=O)C(C(N)=O)c3ccccc3)C(=O)N2C1c1nn[nH]n1
InChIInChI=1S/C17H19N7O3S/c1-17(2)11(13-20-22-23-21-13)24-15(27)10(16(24)28-17)19-14(26)9(12(18)25)8-6-4-3-5-7-8/h3-7,9-11,16H,1-2H3,(H2,18,25)(H,19,26)(H,20,21,22,23)/t9?,10?,11?,16-/m1/s1
InChIKeySLXIQDNMTNRCNC-ZOKSIVAMSA-N
MW401.45 g/mol
LogP-0.31
Rot. Bonds5

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

N'-[(5R)-3,3-dimethyl-7-oxo-2-(2H-tetrazol-5-yl)-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]-2-phenylpropanediamide (PubChem CID 70605159) has the molecular formula C17H19N7O3S and a molecular weight of 401.45 g/mol. Its IUPAC name is N'-[(5R)-3,3-dimethyl-7-oxo-2-(2H-tetrazol-5-yl)-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]-2-phenylpropanediamide.

Molecular Properties

Compound NameN'-[(5R)-3,3-dimethyl-7-oxo-2-(2H-tetrazol-5-yl)-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]-2-phenylpropanediamide
PubChem CID70605159
Molecular FormulaC17H19N7O3S
Molecular Weight401.45 g/mol
Exact Mass401.13
IUPAC NameN'-[(5R)-3,3-dimethyl-7-oxo-2-(2H-tetrazol-5-yl)-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]-2-phenylpropanediamide
SMILESCC1(C)S[C@@H]2C(NC(=O)C(C(N)=O)c3ccccc3)C(=O)N2C1c1nn[nH]n1
InChIInChI=1S/C17H19N7O3S/c1-17(2)11(13-20-22-23-21-13)24-15(27)10(16(24)28-17)19-14(26)9(12(18)25)8-6-4-3-5-7-8/h3-7,9-11,16H,1-2H3,(H2,18,25)(H,19,26)(H,20,21,22,23)/t9?,10?,11?,16-/m1/s1
InChIKeySLXIQDNMTNRCNC-ZOKSIVAMSA-N
XLogP-0.31
TPSA146.96 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.45
LogP ≤ 5-0.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

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
(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
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
(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-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
2-[(2-chloroacetyl)carbamoylamino]-N-[(5S)-3,3-dimethyl-7-oxo-2-(2H-tetrazol-5-yl)-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]-2-phenylacetamide
CID 54562285
2-[(2-chloroacetyl)carbamoylamino]-N-[(5S,6R)-3,3-dimethyl-7-oxo-2-(2H-tetrazol-5-yl)-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]-2-phenylacetamide
CID 22809565
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
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-[(5R)-3,3-dimethyl-7-oxo-2-(2H-tetrazol-5-yl)-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]-2-[[2-(ethylcarbamoylamino)acetyl]amino]-2-phenylacetamide
CID 70604113

Frequently Asked Questions

What is the IUPAC name of N'-[(5R)-3,3-dimethyl-7-oxo-2-(2H-tetrazol-5-yl)-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]-2-phenylpropanediamide?
The IUPAC name of 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) is N'-[(5R)-3,3-dimethyl-7-oxo-2-(2H-tetrazol-5-yl)-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]-2-phenylpropanediamide.
What is the SMILES notation for N'-[(5R)-3,3-dimethyl-7-oxo-2-(2H-tetrazol-5-yl)-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]-2-phenylpropanediamide?
The canonical SMILES for N'-[(5R)-3,3-dimethyl-7-oxo-2-(2H-tetrazol-5-yl)-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]-2-phenylpropanediamide is CC1(C)S[C@@H]2C(NC(=O)C(C(N)=O)c3ccccc3)C(=O)N2C1c1nn[nH]n1.
What is the InChIKey of N'-[(5R)-3,3-dimethyl-7-oxo-2-(2H-tetrazol-5-yl)-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]-2-phenylpropanediamide?
The InChIKey is SLXIQDNMTNRCNC-ZOKSIVAMSA-N. The full InChI is InChI=1S/C17H19N7O3S/c1-17(2)11(13-20-22-23-21-13)24-15(27)10(16(24)28-17)19-14(26)9(12(18)25)8-6-4-3-5-7-8/h3-7,9-11,16H,1-2H3,(H2,18,25)(H,19,26)(H,20,21,22,23)/t9?,10?,11?,16-/m1/s1.
What are the key properties of N'-[(5R)-3,3-dimethyl-7-oxo-2-(2H-tetrazol-5-yl)-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]-2-phenylpropanediamide?
N'-[(5R)-3,3-dimethyl-7-oxo-2-(2H-tetrazol-5-yl)-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]-2-phenylpropanediamide has a molecular weight of 401.45 g/mol, XLogP of -0.31, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(5R)-3,3-dimethyl-7-oxo-2-(2H-tetrazol-5-yl)-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]-2-phenylpropanediamide is sourced from PubChem (CID 70605159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).