(2S,5R,6R)-6-[[2-(2-amino-1,3-thiazol-4-yl)-3-(thiolan-3-yl)propanoyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

C18H24N4O4S3 — CID 22844769

IUPAC(2S,5R,6R)-6-[[2-(2-amino-1,3-thiazol-4-yl)-3-(thiolan-3-yl)propanoyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESCC1(C)S[C@@H]2[C@H](NC(=O)C(CC3CCSC3)c3csc(N)n3)C(=O)N2[C@H]1C(=O)O
InChIInChI=1S/C18H24N4O4S3/c1-18(2)12(16(25)26)22-14(24)11(15(22)29-18)21-13(23)9(5-8-3-4-27-6-8)10-7-28-17(19)20-10/h7-9,11-12,15H,3-6H2,1-2H3,(H2,19,20)(H,21,23)(H,25,26)/t8?,9?,11-,12+,15-/m1/s1
InChIKeyGSUCGUHQFHDSIL-HNNZCIHQSA-N
MW456.62 g/mol
LogP1.58
Rot. Bonds6

About (2S,5R,6R)-6-[[2-(2-amino-1,3-thiazol-4-yl)-3-(thiolan-3-yl)propanoyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

(2S,5R,6R)-6-[[2-(2-amino-1,3-thiazol-4-yl)-3-(thiolan-3-yl)propanoyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (PubChem CID 22844769) has the molecular formula C18H24N4O4S3 and a molecular weight of 456.62 g/mol. Its IUPAC name is (2S,5R,6R)-6-[[2-(2-amino-1,3-thiazol-4-yl)-3-(thiolan-3-yl)propanoyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,5R,6R)-6-[[2-(2-amino-1,3-thiazol-4-yl)-3-(thiolan-3-yl)propanoyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
PubChem CID22844769
Molecular FormulaC18H24N4O4S3
Molecular Weight456.62 g/mol
Exact Mass456.10
IUPAC Name(2S,5R,6R)-6-[[2-(2-amino-1,3-thiazol-4-yl)-3-(thiolan-3-yl)propanoyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESCC1(C)S[C@@H]2[C@H](NC(=O)C(CC3CCSC3)c3csc(N)n3)C(=O)N2[C@H]1C(=O)O
InChIInChI=1S/C18H24N4O4S3/c1-18(2)12(16(25)26)22-14(24)11(15(22)29-18)21-13(23)9(5-8-3-4-27-6-8)10-7-28-17(19)20-10/h7-9,11-12,15H,3-6H2,1-2H3,(H2,19,20)(H,21,23)(H,25,26)/t8?,9?,11-,12+,15-/m1/s1
InChIKeyGSUCGUHQFHDSIL-HNNZCIHQSA-N
XLogP1.58
TPSA125.62 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.62
LogP ≤ 51.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (2S,5R,6R)-6-[[2-(2-amino-1,3-thiazol-4-yl)-3-(thiolan-3-yl)propanoyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid with MolForge

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Related Compounds

(2S,5R,6R)-6-[[2-(2-amino-1,3-thiazol-4-yl)-3-(7-bicyclo[4.1.0]hept-3-enyl)propanoyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 88523697
sodium (2S,5R,6R)-6-[[2-(2-amino-1,3-thiazol-4-yl)-3-(oxathian-3-yl)propanoyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 88611697
sodium (2S,5R,6R)-6-[[2-(2-amino-1,3-thiazol-4-yl)-3-(7-oxabicyclo[2.2.1]heptan-2-yl)propanoyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 88523739
(2S,5R,6R)-6-[3-[(2R,4R)-2-(2-amino-1,3-thiazol-4-yl)-4-hydroxycyclohexyl]propanoylamino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 88634672
(2S,5R,6R)-6-[(2-amino-2-thiophen-2-ylacetyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 18595512
(2S,5R,6S)-6-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(carboxymethoxyimino)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 88627025
(5S,6S)-6-[(2-amino-2-phenylacetyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 16760290
(2S,5R,6R)-6-[(2-amino-2-phenylacetyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 23566
(2R,5R,6R)-6-[[(2S)-2-amino-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 40540704
(2S,5R,6S)-6-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(3,3-dichloroprop-2-enoxyimino)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 88627640
disodium;(5R)-6-[[2-(2-carboxythiophen-3-yl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;hydride
CID 173446636
(2S,5R,6R)-6-[[(2R)-2-amino-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;azane
CID 135354239

Frequently Asked Questions

What is the IUPAC name of (2S,5R,6R)-6-[[2-(2-amino-1,3-thiazol-4-yl)-3-(thiolan-3-yl)propanoyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The IUPAC name of (2S,5R,6R)-6-[[2-(2-amino-1,3-thiazol-4-yl)-3-(thiolan-3-yl)propanoyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (CID 22844769) is (2S,5R,6R)-6-[[2-(2-amino-1,3-thiazol-4-yl)-3-(thiolan-3-yl)propanoyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.
What is the SMILES notation for (2S,5R,6R)-6-[[2-(2-amino-1,3-thiazol-4-yl)-3-(thiolan-3-yl)propanoyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The canonical SMILES for (2S,5R,6R)-6-[[2-(2-amino-1,3-thiazol-4-yl)-3-(thiolan-3-yl)propanoyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is CC1(C)S[C@@H]2[C@H](NC(=O)C(CC3CCSC3)c3csc(N)n3)C(=O)N2[C@H]1C(=O)O.
What is the InChIKey of (2S,5R,6R)-6-[[2-(2-amino-1,3-thiazol-4-yl)-3-(thiolan-3-yl)propanoyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The InChIKey is GSUCGUHQFHDSIL-HNNZCIHQSA-N. The full InChI is InChI=1S/C18H24N4O4S3/c1-18(2)12(16(25)26)22-14(24)11(15(22)29-18)21-13(23)9(5-8-3-4-27-6-8)10-7-28-17(19)20-10/h7-9,11-12,15H,3-6H2,1-2H3,(H2,19,20)(H,21,23)(H,25,26)/t8?,9?,11-,12+,15-/m1/s1.
What are the key properties of (2S,5R,6R)-6-[[2-(2-amino-1,3-thiazol-4-yl)-3-(thiolan-3-yl)propanoyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
(2S,5R,6R)-6-[[2-(2-amino-1,3-thiazol-4-yl)-3-(thiolan-3-yl)propanoyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid has a molecular weight of 456.62 g/mol, XLogP of 1.58, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R,6R)-6-[[2-(2-amino-1,3-thiazol-4-yl)-3-(thiolan-3-yl)propanoyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is sourced from PubChem (CID 22844769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).