(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

C20H28N4O5S2 — CID 88634672

IUPAC(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
SMILESCC1(C)S[C@@H]2[C@H](NC(=O)CCC3CC[C@@H](O)C[C@H]3c3csc(N)n3)C(=O)N2[C@H]1C(=O)O
InChIInChI=1S/C20H28N4O5S2/c1-20(2)15(18(28)29)24-16(27)14(17(24)31-20)23-13(26)6-4-9-3-5-10(25)7-11(9)12-8-30-19(21)22-12/h8-11,14-15,17,25H,3-7H2,1-2H3,(H2,21,22)(H,23,26)(H,28,29)/t9?,10-,11-,14-,15+,17-/m1/s1
InChIKeyLCPKCVLMZIMMKS-NLJGRNJMSA-N
MW468.60 g/mol
LogP1.38
Rot. Bonds6

About (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

(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 (PubChem CID 88634672) has the molecular formula C20H28N4O5S2 and a molecular weight of 468.60 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID88634672
Molecular FormulaC20H28N4O5S2
Molecular Weight468.60 g/mol
Exact Mass468.15
IUPAC Name(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
SMILESCC1(C)S[C@@H]2[C@H](NC(=O)CCC3CC[C@@H](O)C[C@H]3c3csc(N)n3)C(=O)N2[C@H]1C(=O)O
InChIInChI=1S/C20H28N4O5S2/c1-20(2)15(18(28)29)24-16(27)14(17(24)31-20)23-13(26)6-4-9-3-5-10(25)7-11(9)12-8-30-19(21)22-12/h8-11,14-15,17,25H,3-7H2,1-2H3,(H2,21,22)(H,23,26)(H,28,29)/t9?,10-,11-,14-,15+,17-/m1/s1
InChIKeyLCPKCVLMZIMMKS-NLJGRNJMSA-N
XLogP1.38
TPSA145.85 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.60
LogP ≤ 51.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze (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 with MolForge

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Related Compounds

(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
(2S,5R,6R)-6-[(4-methoxy-4-oxobutanoyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 108797573
3,3-dimethyl-7-oxo-6-[(2-triethylsilylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 23266708
(2S,5R,6R)-6-[(5-amino-5-carboxypentanoyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 10044005
(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
(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
(2S,5R,6R)-6-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[(3S,5S)-5-carboxypyrrolidin-3-yl]oxyiminoacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 88627236
(2S,5R,6R)-3,3-dimethyl-6-[(2-naphthalen-1-ylacetyl)amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 108797426
(2R,5S,6R)-6-[[(6R)-6-[(2-aminoacetyl)amino]-6-carboxyhexanoyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 46936797
(2S,5R,6R)-3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid azide
CID 86736687
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC1(C)S[C@@H]2[C@H](NC(=O)CCC3CC[C@@H](O)C[C@H]3c3csc(N)n3)C(=O)N2[C@H]1C(=O)O.
What is the InChIKey of (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?
The InChIKey is LCPKCVLMZIMMKS-NLJGRNJMSA-N. The full InChI is InChI=1S/C20H28N4O5S2/c1-20(2)15(18(28)29)24-16(27)14(17(24)31-20)23-13(26)6-4-9-3-5-10(25)7-11(9)12-8-30-19(21)22-12/h8-11,14-15,17,25H,3-7H2,1-2H3,(H2,21,22)(H,23,26)(H,28,29)/t9?,10-,11-,14-,15+,17-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 468.60 g/mol, XLogP of 1.38, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 88634672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).