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

C16H18FN7O2S — CID 151130736

IUPAC(2S)-2-amino-N-[(5R)-3,3-dimethyl-7-oxo-2-(2H-tetrazol-5-yl)-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]-2-(4-fluorophenyl)acetamide
SMILESCC1(C)S[C@@H]2C(NC(=O)[C@@H](N)c3ccc(F)cc3)C(=O)N2C1c1nn[nH]n1
InChIInChI=1S/C16H18FN7O2S/c1-16(2)11(12-20-22-23-21-12)24-14(26)10(15(24)27-16)19-13(25)9(18)7-3-5-8(17)6-4-7/h3-6,9-11,15H,18H2,1-2H3,(H,19,25)(H,20,21,22,23)/t9-,10?,11?,15+/m0/s1
InChIKeyMUDQXRZFUTZTMM-VLPYPGMDSA-N
MW391.43 g/mol
LogP0.26
Rot. Bonds4

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

(2S)-2-amino-N-[(5R)-3,3-dimethyl-7-oxo-2-(2H-tetrazol-5-yl)-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]-2-(4-fluorophenyl)acetamide (PubChem CID 151130736) has the molecular formula C16H18FN7O2S and a molecular weight of 391.43 g/mol. Its IUPAC name is (2S)-2-amino-N-[(5R)-3,3-dimethyl-7-oxo-2-(2H-tetrazol-5-yl)-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]-2-(4-fluorophenyl)acetamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[(5R)-3,3-dimethyl-7-oxo-2-(2H-tetrazol-5-yl)-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]-2-(4-fluorophenyl)acetamide
PubChem CID151130736
Molecular FormulaC16H18FN7O2S
Molecular Weight391.43 g/mol
Exact Mass391.12
IUPAC Name(2S)-2-amino-N-[(5R)-3,3-dimethyl-7-oxo-2-(2H-tetrazol-5-yl)-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]-2-(4-fluorophenyl)acetamide
SMILESCC1(C)S[C@@H]2C(NC(=O)[C@@H](N)c3ccc(F)cc3)C(=O)N2C1c1nn[nH]n1
InChIInChI=1S/C16H18FN7O2S/c1-16(2)11(12-20-22-23-21-12)24-14(26)10(15(24)27-16)19-13(25)9(18)7-3-5-8(17)6-4-7/h3-6,9-11,15H,18H2,1-2H3,(H,19,25)(H,20,21,22,23)/t9-,10?,11?,15+/m0/s1
InChIKeyMUDQXRZFUTZTMM-VLPYPGMDSA-N
XLogP0.26
TPSA129.89 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.43
LogP ≤ 50.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

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Related Compounds

6-Amino-2-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-3,3-dimethyl-4-thia-1-azabicyclo[3.2.0]heptan-7-one
CID 20381431
6-[4-(4-fluorophenyl)-2,2-dimethyl-5-oxoimidazolidin-1-yl]-3,3-dimethyl-2-(2H-tetrazol-5-yl)-4-thia-1-azabicyclo[3.2.0]heptan-7-one
CID 20381616
(5S)-6-[4-(4-fluorophenyl)-2,2-dimethyl-5-oxoimidazolidin-1-yl]-3,3-dimethyl-2-(2H-tetrazol-5-yl)-4-thia-1-azabicyclo[3.2.0]heptan-7-one
CID 53779636
(5S)-6-amino-2-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-3,3-dimethyl-4-thia-1-azabicyclo[3.2.0]heptan-7-one
CID 54006421
2-amino-N-[(5R)-3,3-dimethyl-7-oxo-2-(2H-tetrazol-5-yl)-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]-2-(3-fluorophenyl)acetamide
CID 70604677
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-(3-fluorophenyl)acetamide
CID 70604678
2-amino-N-[(5R)-3,3-dimethyl-7-oxo-2-(2H-tetrazol-5-yl)-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]-2-(4-fluorophenyl)acetamide
CID 70604758
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-fluorophenyl)acetamide
CID 70604763
2-amino-N-[(5R)-3,3-dimethyl-7-oxo-2-(2H-tetrazol-5-yl)-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]-2-(2-fluorophenyl)acetamide
CID 70604980
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-(2-fluorophenyl)acetamide
CID 70604986
(5R)-6-[4-(4-fluorophenyl)-2,2-dimethyl-5-oxoimidazolidin-1-yl]-3,3-dimethyl-2-(2H-tetrazol-5-yl)-4-thia-1-azabicyclo[3.2.0]heptan-7-one
CID 70605066
(5R)-6-amino-2-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-3,3-dimethyl-4-thia-1-azabicyclo[3.2.0]heptan-7-one
CID 70605562

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[(5R)-3,3-dimethyl-7-oxo-2-(2H-tetrazol-5-yl)-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]-2-(4-fluorophenyl)acetamide?
The IUPAC name of (2S)-2-amino-N-[(5R)-3,3-dimethyl-7-oxo-2-(2H-tetrazol-5-yl)-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]-2-(4-fluorophenyl)acetamide (CID 151130736) is (2S)-2-amino-N-[(5R)-3,3-dimethyl-7-oxo-2-(2H-tetrazol-5-yl)-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]-2-(4-fluorophenyl)acetamide.
What is the SMILES notation for (2S)-2-amino-N-[(5R)-3,3-dimethyl-7-oxo-2-(2H-tetrazol-5-yl)-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]-2-(4-fluorophenyl)acetamide?
The canonical SMILES for (2S)-2-amino-N-[(5R)-3,3-dimethyl-7-oxo-2-(2H-tetrazol-5-yl)-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]-2-(4-fluorophenyl)acetamide is CC1(C)S[C@@H]2C(NC(=O)[C@@H](N)c3ccc(F)cc3)C(=O)N2C1c1nn[nH]n1.
What is the InChIKey of (2S)-2-amino-N-[(5R)-3,3-dimethyl-7-oxo-2-(2H-tetrazol-5-yl)-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]-2-(4-fluorophenyl)acetamide?
The InChIKey is MUDQXRZFUTZTMM-VLPYPGMDSA-N. The full InChI is InChI=1S/C16H18FN7O2S/c1-16(2)11(12-20-22-23-21-12)24-14(26)10(15(24)27-16)19-13(25)9(18)7-3-5-8(17)6-4-7/h3-6,9-11,15H,18H2,1-2H3,(H,19,25)(H,20,21,22,23)/t9-,10?,11?,15+/m0/s1.
What are the key properties of (2S)-2-amino-N-[(5R)-3,3-dimethyl-7-oxo-2-(2H-tetrazol-5-yl)-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]-2-(4-fluorophenyl)acetamide?
(2S)-2-amino-N-[(5R)-3,3-dimethyl-7-oxo-2-(2H-tetrazol-5-yl)-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]-2-(4-fluorophenyl)acetamide has a molecular weight of 391.43 g/mol, XLogP of 0.26, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[(5R)-3,3-dimethyl-7-oxo-2-(2H-tetrazol-5-yl)-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]-2-(4-fluorophenyl)acetamide is sourced from PubChem (CID 151130736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).