(2S,5R,6R)-6-[[(2R)-2-(4-hydroxyphenyl)-2-[2-(4-sulfamoylphenyl)ethylcarbamothioylamino]acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

C25H29N5O7S3 — CID 177375841

About (2S,5R,6R)-6-[[(2R)-2-(4-hydroxyphenyl)-2-[2-(4-sulfamoylphenyl)ethylcarbamothioylamino]acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

(2S,5R,6R)-6-[[(2R)-2-(4-hydroxyphenyl)-2-[2-(4-sulfamoylphenyl)ethylcarbamothioylamino]acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (PubChem CID 177375841) has the molecular formula C25H29N5O7S3 and a molecular weight of 607.74 g/mol. Its IUPAC name is (2S,5R,6R)-6-[[(2R)-2-(4-hydroxyphenyl)-2-[2-(4-sulfamoylphenyl)ethylcarbamothioylamino]acetyl]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-[[(2R)-2-(4-hydroxyphenyl)-2-[2-(4-sulfamoylphenyl)ethylcarbamothioylamino]acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
• PubChem CID: 177375841
• Molecular Formula: C25H29N5O7S3
• Molecular Weight: 607.74 g/mol
• Exact Mass: 607.12
• IUPAC Name: (2S,5R,6R)-6-[[(2R)-2-(4-hydroxyphenyl)-2-[2-(4-sulfamoylphenyl)ethylcarbamothioylamino]acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
• SMILES: CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](NC(=S)NCCc3ccc(S(N)(=O)=O)cc3)c3ccc(O)cc3)C(=O)N2[C@H]1C(=O)O
• InChI: InChI=1S/C25H29N5O7S3/c1-25(2)19(23(34)35)30-21(33)18(22(30)39-25)28-20(32)17(14-5-7-15(31)8-6-14)29-24(38)27-12-11-13-3-9-16(10-4-13)40(26,36)37/h3-10,17-19,22,31H,11-12H2,1-2H3,(H,28,32)(H,34,35)(H2,26,36,37)(H2,27,29,38)/t17-,18-,19+,22-/m1/s1
• InChIKey: UJPAMHNIWGNIRH-NXWNEQKCSA-N
• XLogP: 0.42
• TPSA: 191.16 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.74
LogP ≤ 5	0.42
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,5R,6R)-6-[[(2R)-2-(4-hydroxyphenyl)-2-[2-(4-sulfamoylphenyl)ethylcarbamothioylamino]acetyl]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-[[(2R)-2-(4-hydroxyphenyl)-2-[2-(4-sulfamoylphenyl)ethylcarbamothioylamino]acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (CID 177375841) is (2S,5R,6R)-6-[[(2R)-2-(4-hydroxyphenyl)-2-[2-(4-sulfamoylphenyl)ethylcarbamothioylamino]acetyl]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-[[(2R)-2-(4-hydroxyphenyl)-2-[2-(4-sulfamoylphenyl)ethylcarbamothioylamino]acetyl]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-[[(2R)-2-(4-hydroxyphenyl)-2-[2-(4-sulfamoylphenyl)ethylcarbamothioylamino]acetyl]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@H](NC(=S)NCCc3ccc(S(N)(=O)=O)cc3)c3ccc(O)cc3)C(=O)N2[C@H]1C(=O)O.

What is the InChIKey of (2S,5R,6R)-6-[[(2R)-2-(4-hydroxyphenyl)-2-[2-(4-sulfamoylphenyl)ethylcarbamothioylamino]acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?

The InChIKey is UJPAMHNIWGNIRH-NXWNEQKCSA-N. The full InChI is InChI=1S/C25H29N5O7S3/c1-25(2)19(23(34)35)30-21(33)18(22(30)39-25)28-20(32)17(14-5-7-15(31)8-6-14)29-24(38)27-12-11-13-3-9-16(10-4-13)40(26,36)37/h3-10,17-19,22,31H,11-12H2,1-2H3,(H,28,32)(H,34,35)(H2,26,36,37)(H2,27,29,38)/t17-,18-,19+,22-/m1/s1.

What are the key properties of (2S,5R,6R)-6-[[(2R)-2-(4-hydroxyphenyl)-2-[2-(4-sulfamoylphenyl)ethylcarbamothioylamino]acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?

(2S,5R,6R)-6-[[(2R)-2-(4-hydroxyphenyl)-2-[2-(4-sulfamoylphenyl)ethylcarbamothioylamino]acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid has a molecular weight of 607.74 g/mol, XLogP of 0.42, 9 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,5R,6R)-6-[[(2R)-2-(4-hydroxyphenyl)-2-[2-(4-sulfamoylphenyl)ethylcarbamothioylamino]acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is sourced from PubChem (CID 177375841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).