(4R,5S,6S)-6-[1-(methanesulfonamido)ethyl]-4-methyl-3-[(3S,5S)-5-(4-methylpiperazine-1-carbonyl)pyrrolidin-3-yl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

C21H33N5O6S2 — CID 170348983

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

(4R,5S,6S)-6-[1-(methanesulfonamido)ethyl]-4-methyl-3-[(3S,5S)-5-(4-methylpiperazine-1-carbonyl)pyrrolidin-3-yl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 170348983) has the molecular formula C21H33N5O6S2 and a molecular weight of 515.66 g/mol. Its IUPAC name is (4R,5S,6S)-6-[1-(methanesulfonamido)ethyl]-4-methyl-3-[(3S,5S)-5-(4-methylpiperazine-1-carbonyl)pyrrolidin-3-yl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (4R,5S,6S)-6-[1-(methanesulfonamido)ethyl]-4-methyl-3-[(3S,5S)-5-(4-methylpiperazine-1-carbonyl)pyrrolidin-3-yl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
• PubChem CID: 170348983
• Molecular Formula: C21H33N5O6S2
• Molecular Weight: 515.66 g/mol
• Exact Mass: 515.19
• IUPAC Name: (4R,5S,6S)-6-[1-(methanesulfonamido)ethyl]-4-methyl-3-[(3S,5S)-5-(4-methylpiperazine-1-carbonyl)pyrrolidin-3-yl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
• SMILES: CC(NS(C)(=O)=O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](C(=O)N4CCN(C)CC4)C3)[C@H](C)[C@H]12
• InChI: InChI=1S/C21H33N5O6S2/c1-11-16-15(12(2)23-34(4,31)32)20(28)26(16)17(21(29)30)18(11)33-13-9-14(22-10-13)19(27)25-7-5-24(3)6-8-25/h11-16,22-23H,5-10H2,1-4H3,(H,29,30)/t11-,12?,13+,14+,15-,16-/m1/s1
• InChIKey: HEGODIRYNNPONK-VSMMWRHRSA-N
• XLogP: -1.07
• TPSA: 139.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.66
LogP ≤ 5	-1.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of (4R,5S,6S)-6-[1-(methanesulfonamido)ethyl]-4-methyl-3-[(3S,5S)-5-(4-methylpiperazine-1-carbonyl)pyrrolidin-3-yl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 170348983) is (4R,5S,6S)-6-[1-(methanesulfonamido)ethyl]-4-methyl-3-[(3S,5S)-5-(4-methylpiperazine-1-carbonyl)pyrrolidin-3-yl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

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

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

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

The InChIKey is HEGODIRYNNPONK-VSMMWRHRSA-N. The full InChI is InChI=1S/C21H33N5O6S2/c1-11-16-15(12(2)23-34(4,31)32)20(28)26(16)17(21(29)30)18(11)33-13-9-14(22-10-13)19(27)25-7-5-24(3)6-8-25/h11-16,22-23H,5-10H2,1-4H3,(H,29,30)/t11-,12?,13+,14+,15-,16-/m1/s1.

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

(4R,5S,6S)-6-[1-(methanesulfonamido)ethyl]-4-methyl-3-[(3S,5S)-5-(4-methylpiperazine-1-carbonyl)pyrrolidin-3-yl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 515.66 g/mol, XLogP of -1.07, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,5S,6S)-6-[1-(methanesulfonamido)ethyl]-4-methyl-3-[(3S,5S)-5-(4-methylpiperazine-1-carbonyl)pyrrolidin-3-yl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 170348983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).