(6S)-7-[[3-hydroxy-2-[2-(tritylamino)-1,3-thiazol-4-yl]propanoyl]amino]-8-oxo-3-(2-pyridin-3-ylsulfanylethenyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C39H33N5O5S3 — CID 56622944

About (6S)-7-[[3-hydroxy-2-[2-(tritylamino)-1,3-thiazol-4-yl]propanoyl]amino]-8-oxo-3-(2-pyridin-3-ylsulfanylethenyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6S)-7-[[3-hydroxy-2-[2-(tritylamino)-1,3-thiazol-4-yl]propanoyl]amino]-8-oxo-3-(2-pyridin-3-ylsulfanylethenyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 56622944) has the molecular formula C39H33N5O5S3 and a molecular weight of 747.92 g/mol. Its IUPAC name is (6S)-7-[[3-hydroxy-2-[2-(tritylamino)-1,3-thiazol-4-yl]propanoyl]amino]-8-oxo-3-(2-pyridin-3-ylsulfanylethenyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6S)-7-[[3-hydroxy-2-[2-(tritylamino)-1,3-thiazol-4-yl]propanoyl]amino]-8-oxo-3-(2-pyridin-3-ylsulfanylethenyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 56622944
• Molecular Formula: C39H33N5O5S3
• Molecular Weight: 747.92 g/mol
• Exact Mass: 747.16
• IUPAC Name: (6S)-7-[[3-hydroxy-2-[2-(tritylamino)-1,3-thiazol-4-yl]propanoyl]amino]-8-oxo-3-(2-pyridin-3-ylsulfanylethenyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: O=C(O)C1=C(C=CSc2cccnc2)CS[C@H]2C(NC(=O)C(CO)c3csc(NC(c4ccccc4)(c4ccccc4)c4ccccc4)n3)C(=O)N12
• InChI: InChI=1S/C39H33N5O5S3/c45-22-30(34(46)42-32-35(47)44-33(37(48)49)25(23-51-36(32)44)18-20-50-29-17-10-19-40-21-29)31-24-52-38(41-31)43-39(26-11-4-1-5-12-26,27-13-6-2-7-14-27)28-15-8-3-9-16-28/h1-21,24,30,32,36,45H,22-23H2,(H,41,43)(H,42,46)(H,48,49)/t30?,32?,36-/m0/s1
• InChIKey: XMCFHPKWLWZYNS-UJTZPXGOSA-N
• XLogP: 6.06
• TPSA: 144.75 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	747.92
LogP ≤ 5	6.06
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6S)-7-[[3-hydroxy-2-[2-(tritylamino)-1,3-thiazol-4-yl]propanoyl]amino]-8-oxo-3-(2-pyridin-3-ylsulfanylethenyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6S)-7-[[3-hydroxy-2-[2-(tritylamino)-1,3-thiazol-4-yl]propanoyl]amino]-8-oxo-3-(2-pyridin-3-ylsulfanylethenyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 56622944) is (6S)-7-[[3-hydroxy-2-[2-(tritylamino)-1,3-thiazol-4-yl]propanoyl]amino]-8-oxo-3-(2-pyridin-3-ylsulfanylethenyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6S)-7-[[3-hydroxy-2-[2-(tritylamino)-1,3-thiazol-4-yl]propanoyl]amino]-8-oxo-3-(2-pyridin-3-ylsulfanylethenyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6S)-7-[[3-hydroxy-2-[2-(tritylamino)-1,3-thiazol-4-yl]propanoyl]amino]-8-oxo-3-(2-pyridin-3-ylsulfanylethenyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is O=C(O)C1=C(C=CSc2cccnc2)CS[C@H]2C(NC(=O)C(CO)c3csc(NC(c4ccccc4)(c4ccccc4)c4ccccc4)n3)C(=O)N12.

What is the InChIKey of (6S)-7-[[3-hydroxy-2-[2-(tritylamino)-1,3-thiazol-4-yl]propanoyl]amino]-8-oxo-3-(2-pyridin-3-ylsulfanylethenyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is XMCFHPKWLWZYNS-UJTZPXGOSA-N. The full InChI is InChI=1S/C39H33N5O5S3/c45-22-30(34(46)42-32-35(47)44-33(37(48)49)25(23-51-36(32)44)18-20-50-29-17-10-19-40-21-29)31-24-52-38(41-31)43-39(26-11-4-1-5-12-26,27-13-6-2-7-14-27)28-15-8-3-9-16-28/h1-21,24,30,32,36,45H,22-23H2,(H,41,43)(H,42,46)(H,48,49)/t30?,32?,36-/m0/s1.

What are the key properties of (6S)-7-[[3-hydroxy-2-[2-(tritylamino)-1,3-thiazol-4-yl]propanoyl]amino]-8-oxo-3-(2-pyridin-3-ylsulfanylethenyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6S)-7-[[3-hydroxy-2-[2-(tritylamino)-1,3-thiazol-4-yl]propanoyl]amino]-8-oxo-3-(2-pyridin-3-ylsulfanylethenyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 747.92 g/mol, XLogP of 6.06, 13 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-7-[[3-hydroxy-2-[2-(tritylamino)-1,3-thiazol-4-yl]propanoyl]amino]-8-oxo-3-(2-pyridin-3-ylsulfanylethenyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 56622944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).