(4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-3-[1-[4-[[(2S)-2-(hydroxymethyl)-3-methylbutanoyl]amino]-1,3-thiazol-2-yl]azetidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

C22H30N4O6S2 — CID 58595170

IUPAC(4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-3-[1-[4-[[(2S)-2-(hydroxymethyl)-3-methylbutanoyl]amino]-1,3-thiazol-2-yl]azetidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESCC(C)[C@@H](CO)C(=O)Nc1csc(N2CC(SC3=C(C(=O)O)N4C(=O)[C@H]([C@@H](C)O)[C@H]4[C@H]3C)C2)n1
InChIInChI=1S/C22H30N4O6S2/c1-9(2)13(7-27)19(29)23-14-8-33-22(24-14)25-5-12(6-25)34-18-10(3)16-15(11(4)28)20(30)26(16)17(18)21(31)32/h8-13,15-16,27-28H,5-7H2,1-4H3,(H,23,29)(H,31,32)/t10-,11-,13-,15-,16-/m1/s1
InChIKeyKNMDDSKCASEWTR-DCXAKIHSSA-N
MW510.64 g/mol
LogP1.42
Rot. Bonds9

About (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-3-[1-[4-[[(2S)-2-(hydroxymethyl)-3-methylbutanoyl]amino]-1,3-thiazol-2-yl]azetidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

(4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-3-[1-[4-[[(2S)-2-(hydroxymethyl)-3-methylbutanoyl]amino]-1,3-thiazol-2-yl]azetidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 58595170) has the molecular formula C22H30N4O6S2 and a molecular weight of 510.64 g/mol. Its IUPAC name is (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-3-[1-[4-[[(2S)-2-(hydroxymethyl)-3-methylbutanoyl]amino]-1,3-thiazol-2-yl]azetidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-3-[1-[4-[[(2S)-2-(hydroxymethyl)-3-methylbutanoyl]amino]-1,3-thiazol-2-yl]azetidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
PubChem CID58595170
Molecular FormulaC22H30N4O6S2
Molecular Weight510.64 g/mol
Exact Mass510.16
IUPAC Name(4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-3-[1-[4-[[(2S)-2-(hydroxymethyl)-3-methylbutanoyl]amino]-1,3-thiazol-2-yl]azetidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESCC(C)[C@@H](CO)C(=O)Nc1csc(N2CC(SC3=C(C(=O)O)N4C(=O)[C@H]([C@@H](C)O)[C@H]4[C@H]3C)C2)n1
InChIInChI=1S/C22H30N4O6S2/c1-9(2)13(7-27)19(29)23-14-8-33-22(24-14)25-5-12(6-25)34-18-10(3)16-15(11(4)28)20(30)26(16)17(18)21(31)32/h8-13,15-16,27-28H,5-7H2,1-4H3,(H,23,29)(H,31,32)/t10-,11-,13-,15-,16-/m1/s1
InChIKeyKNMDDSKCASEWTR-DCXAKIHSSA-N
XLogP1.42
TPSA143.30 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.64
LogP ≤ 51.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-3-[1-[4-[[(2S)-2-(hydroxymethyl)-3-methylbutanoyl]amino]-1,3-thiazol-2-yl]azetidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid with MolForge

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Related Compounds

(4R)-6-(1-hydroxyethyl)-4-methyl-3-[1-[4-(methylcarbamoyl)-1,3-thiazol-2-yl]azetidin-3-yl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 10276330
(4R)-3-[1-[4-(dimethylcarbamoyl)-1,3-thiazol-2-yl]azetidin-3-yl]sulfanyl-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 10162489
(4R,5S,6S)-3-[1-[4-(cyclopropylcarbamoyl)-1,3-thiazol-2-yl]azetidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 58595070
(4R,5S,6S)-3-[1-[4-(azetidine-1-carbonyl)-1,3-thiazol-2-yl]azetidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 58595164
(4R)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[1-[4-(piperazine-1-carbonyl)-1,3-thiazol-2-yl]azetidin-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 10097231
sodium (4R)-6-(1-hydroxyethyl)-3-[1-[4-(hydroxymethyl)-1,3-thiazol-2-yl]azetidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 23708957
2-[3-[[(4R,5S,6S)-2-carboxylato-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]sulfanyl]azetidin-1-yl]-1,3-thiazole-4-carboxylate
CID 58595111
(4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[1-[4-(phenylcarbamoyl)-1,3-thiazol-2-yl]azetidin-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 58595195
(4R)-6-(1-hydroxyethyl)-4-methyl-3-[1-[4-(methylcarbamoyl)-1,3-thiazol-2-yl]piperidin-4-yl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 10141098
(4R,5S,6S)-3-[1-(4-carbamoyl-1,3-thiazol-2-yl)piperidin-4-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 58595143
sodium (4R)-3-[1-(4-carbamoyl-1,3-thiazol-2-yl)azetidin-3-yl]sulfanyl-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 23676540
(4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[1-[4-[[1-(2-methylpropanoyloxymethoxycarbonyl)pyrrolidin-3-yl]carbamoyl]-1,3-thiazol-2-yl]azetidin-3-yl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 10032039

Frequently Asked Questions

What is the IUPAC name of (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-3-[1-[4-[[(2S)-2-(hydroxymethyl)-3-methylbutanoyl]amino]-1,3-thiazol-2-yl]azetidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The IUPAC name of (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-3-[1-[4-[[(2S)-2-(hydroxymethyl)-3-methylbutanoyl]amino]-1,3-thiazol-2-yl]azetidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 58595170) is (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-3-[1-[4-[[(2S)-2-(hydroxymethyl)-3-methylbutanoyl]amino]-1,3-thiazol-2-yl]azetidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.
What is the SMILES notation for (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-3-[1-[4-[[(2S)-2-(hydroxymethyl)-3-methylbutanoyl]amino]-1,3-thiazol-2-yl]azetidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The canonical SMILES for (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-3-[1-[4-[[(2S)-2-(hydroxymethyl)-3-methylbutanoyl]amino]-1,3-thiazol-2-yl]azetidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is CC(C)[C@@H](CO)C(=O)Nc1csc(N2CC(SC3=C(C(=O)O)N4C(=O)[C@H]([C@@H](C)O)[C@H]4[C@H]3C)C2)n1.
What is the InChIKey of (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-3-[1-[4-[[(2S)-2-(hydroxymethyl)-3-methylbutanoyl]amino]-1,3-thiazol-2-yl]azetidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The InChIKey is KNMDDSKCASEWTR-DCXAKIHSSA-N. The full InChI is InChI=1S/C22H30N4O6S2/c1-9(2)13(7-27)19(29)23-14-8-33-22(24-14)25-5-12(6-25)34-18-10(3)16-15(11(4)28)20(30)26(16)17(18)21(31)32/h8-13,15-16,27-28H,5-7H2,1-4H3,(H,23,29)(H,31,32)/t10-,11-,13-,15-,16-/m1/s1.
What are the key properties of (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-3-[1-[4-[[(2S)-2-(hydroxymethyl)-3-methylbutanoyl]amino]-1,3-thiazol-2-yl]azetidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
(4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-3-[1-[4-[[(2S)-2-(hydroxymethyl)-3-methylbutanoyl]amino]-1,3-thiazol-2-yl]azetidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 510.64 g/mol, XLogP of 1.42, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-3-[1-[4-[[(2S)-2-(hydroxymethyl)-3-methylbutanoyl]amino]-1,3-thiazol-2-yl]azetidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 58595170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).