(4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-3-[(3S,5R)-5-[4-(2-hydroxyethyl)piperazine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;hydrochloride

C21H33ClN4O6S — CID 67618036

About (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-3-[(3S,5R)-5-[4-(2-hydroxyethyl)piperazine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;hydrochloride

(4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-3-[(3S,5R)-5-[4-(2-hydroxyethyl)piperazine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;hydrochloride (PubChem CID 67618036) has the molecular formula C21H33ClN4O6S and a molecular weight of 505.04 g/mol. Its IUPAC name is (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-3-[(3S,5R)-5-[4-(2-hydroxyethyl)piperazine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;hydrochloride.

Molecular Properties

• Compound Name: (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-3-[(3S,5R)-5-[4-(2-hydroxyethyl)piperazine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;hydrochloride
• PubChem CID: 67618036
• Molecular Formula: C21H33ClN4O6S
• Molecular Weight: 505.04 g/mol
• Exact Mass: 504.18
• IUPAC Name: (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-3-[(3S,5R)-5-[4-(2-hydroxyethyl)piperazine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;hydrochloride
• SMILES: C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@@H](C(=O)N4CCN(CCO)CC4)C3)[C@H](C)[C@H]12.Cl
• InChI: InChI=1S/C21H32N4O6S.ClH/c1-11-16-15(12(2)27)20(29)25(16)17(21(30)31)18(11)32-13-9-14(22-10-13)19(28)24-5-3-23(4-6-24)7-8-26;/h11-16,22,26-27H,3-10H2,1-2H3,(H,30,31);1H/t11-,12-,13+,14-,15-,16-;/m1./s1
• InChIKey: TYRZESQFUOKEQS-STLYBCKASA-N
• XLogP: -0.84
• TPSA: 133.65 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.04
LogP ≤ 5	-0.84
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-3-[(3S,5R)-5-[4-(2-hydroxyethyl)piperazine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;hydrochloride?

The IUPAC name of (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-3-[(3S,5R)-5-[4-(2-hydroxyethyl)piperazine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;hydrochloride (CID 67618036) is (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-3-[(3S,5R)-5-[4-(2-hydroxyethyl)piperazine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;hydrochloride.

What is the SMILES notation for (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-3-[(3S,5R)-5-[4-(2-hydroxyethyl)piperazine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;hydrochloride?

The canonical SMILES for (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-3-[(3S,5R)-5-[4-(2-hydroxyethyl)piperazine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;hydrochloride is C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@@H](C(=O)N4CCN(CCO)CC4)C3)[C@H](C)[C@H]12.Cl.

What is the InChIKey of (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-3-[(3S,5R)-5-[4-(2-hydroxyethyl)piperazine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;hydrochloride?

The InChIKey is TYRZESQFUOKEQS-STLYBCKASA-N. The full InChI is InChI=1S/C21H32N4O6S.ClH/c1-11-16-15(12(2)27)20(29)25(16)17(21(30)31)18(11)32-13-9-14(22-10-13)19(28)24-5-3-23(4-6-24)7-8-26;/h11-16,22,26-27H,3-10H2,1-2H3,(H,30,31);1H/t11-,12-,13+,14-,15-,16-;/m1./s1.

What are the key properties of (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-3-[(3S,5R)-5-[4-(2-hydroxyethyl)piperazine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;hydrochloride?

(4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-3-[(3S,5R)-5-[4-(2-hydroxyethyl)piperazine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;hydrochloride has a molecular weight of 505.04 g/mol, XLogP of -0.84, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-3-[(3S,5R)-5-[4-(2-hydroxyethyl)piperazine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;hydrochloride is sourced from PubChem (CID 67618036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).