(2S,5R,6S)-6-[[2-amino-2-(5-bromothiophen-2-yl)acetyl]amino]-3,3,6-trimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

C15H18BrN3O4S2 — CID 70602520

IUPAC(2S,5R,6S)-6-[[2-amino-2-(5-bromothiophen-2-yl)acetyl]amino]-3,3,6-trimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESCC1(C)S[C@H]2N(C(=O)[C@]2(C)NC(=O)C(N)c2ccc(Br)s2)[C@H]1C(=O)O
InChIInChI=1S/C15H18BrN3O4S2/c1-14(2)9(11(21)22)19-12(23)15(3,13(19)25-14)18-10(20)8(17)6-4-5-7(16)24-6/h4-5,8-9,13H,17H2,1-3H3,(H,18,20)(H,21,22)/t8?,9-,13+,15-/m0/s1
InChIKeyXAGGUGHLUBVRSH-FJMFJQJISA-N
MW448.36 g/mol
LogP1.53
Rot. Bonds4

About (2S,5R,6S)-6-[[2-amino-2-(5-bromothiophen-2-yl)acetyl]amino]-3,3,6-trimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

(2S,5R,6S)-6-[[2-amino-2-(5-bromothiophen-2-yl)acetyl]amino]-3,3,6-trimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (PubChem CID 70602520) has the molecular formula C15H18BrN3O4S2 and a molecular weight of 448.36 g/mol. Its IUPAC name is (2S,5R,6S)-6-[[2-amino-2-(5-bromothiophen-2-yl)acetyl]amino]-3,3,6-trimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,5R,6S)-6-[[2-amino-2-(5-bromothiophen-2-yl)acetyl]amino]-3,3,6-trimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
PubChem CID70602520
Molecular FormulaC15H18BrN3O4S2
Molecular Weight448.36 g/mol
Exact Mass446.99
IUPAC Name(2S,5R,6S)-6-[[2-amino-2-(5-bromothiophen-2-yl)acetyl]amino]-3,3,6-trimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESCC1(C)S[C@H]2N(C(=O)[C@]2(C)NC(=O)C(N)c2ccc(Br)s2)[C@H]1C(=O)O
InChIInChI=1S/C15H18BrN3O4S2/c1-14(2)9(11(21)22)19-12(23)15(3,13(19)25-14)18-10(20)8(17)6-4-5-7(16)24-6/h4-5,8-9,13H,17H2,1-3H3,(H,18,20)(H,21,22)/t8?,9-,13+,15-/m0/s1
InChIKeyXAGGUGHLUBVRSH-FJMFJQJISA-N
XLogP1.53
TPSA112.73 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.36
LogP ≤ 51.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (2S,5R,6S)-6-[[2-amino-2-(5-bromothiophen-2-yl)acetyl]amino]-3,3,6-trimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid with MolForge

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Related Compounds

(2S,5R,6S)-6-[[2-amino-2-(4-chlorophenyl)acetyl]amino]-3,3,6-trimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 70602238
(2S,5R)-6-[[2-amino-2-(4-sulfamoylphenyl)acetyl]amino]-3,3,6-trimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 54137920
(2S,5R)-6-[(2-amino-2-naphthalen-2-ylacetyl)amino]-3,3,6-trimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 54318635
(2S,5R)-6-[[2-amino-2-(3-nitrophenyl)acetyl]amino]-3,3,6-trimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 54266521
(2S,5R,6S)-6-[[2,6-di(propan-2-yl)benzoyl]amino]-3,3,6-trimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 70602924
(2S,5R,6S)-6-[2-(2-chlorophenoxy)propanoylamino]-3,3,6-trimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 22802194
(2S,5R)-6-[[2-amino-2-(4-chlorophenyl)acetyl]amino]-6-methoxycarbonyl-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 54217831
(2S,5R)-6-[[2-amino-2-(4-sulfamoylphenyl)acetyl]amino]-6-methoxycarbonyl-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 54215040
(2S,5R,6S)-6-[[2-[4-(aminomethoxy)phenyl]acetyl]amino]-3,3,6-trimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 70602277
2-amino-2-(5-bromothiophen-2-yl)-N',N'-dimethylacetohydrazide
CID 116849789
(2S,5R,6S)-3,3,6-trimethyl-7-oxo-6-(pentylamino)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 70622433
(2S,5R)-3,3,6-trimethyl-6-[(2-nitrobenzoyl)amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 54558952

Frequently Asked Questions

What is the IUPAC name of (2S,5R,6S)-6-[[2-amino-2-(5-bromothiophen-2-yl)acetyl]amino]-3,3,6-trimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The IUPAC name of (2S,5R,6S)-6-[[2-amino-2-(5-bromothiophen-2-yl)acetyl]amino]-3,3,6-trimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (CID 70602520) is (2S,5R,6S)-6-[[2-amino-2-(5-bromothiophen-2-yl)acetyl]amino]-3,3,6-trimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.
What is the SMILES notation for (2S,5R,6S)-6-[[2-amino-2-(5-bromothiophen-2-yl)acetyl]amino]-3,3,6-trimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The canonical SMILES for (2S,5R,6S)-6-[[2-amino-2-(5-bromothiophen-2-yl)acetyl]amino]-3,3,6-trimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is CC1(C)S[C@H]2N(C(=O)[C@]2(C)NC(=O)C(N)c2ccc(Br)s2)[C@H]1C(=O)O.
What is the InChIKey of (2S,5R,6S)-6-[[2-amino-2-(5-bromothiophen-2-yl)acetyl]amino]-3,3,6-trimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The InChIKey is XAGGUGHLUBVRSH-FJMFJQJISA-N. The full InChI is InChI=1S/C15H18BrN3O4S2/c1-14(2)9(11(21)22)19-12(23)15(3,13(19)25-14)18-10(20)8(17)6-4-5-7(16)24-6/h4-5,8-9,13H,17H2,1-3H3,(H,18,20)(H,21,22)/t8?,9-,13+,15-/m0/s1.
What are the key properties of (2S,5R,6S)-6-[[2-amino-2-(5-bromothiophen-2-yl)acetyl]amino]-3,3,6-trimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
(2S,5R,6S)-6-[[2-amino-2-(5-bromothiophen-2-yl)acetyl]amino]-3,3,6-trimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid has a molecular weight of 448.36 g/mol, XLogP of 1.53, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R,6S)-6-[[2-amino-2-(5-bromothiophen-2-yl)acetyl]amino]-3,3,6-trimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is sourced from PubChem (CID 70602520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).