(6S,7R)-3-(iodomethyl)-8-oxo-7-[[2-prop-2-ynoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C35H28IN5O5S2 — CID 57201002

About (6S,7R)-3-(iodomethyl)-8-oxo-7-[[2-prop-2-ynoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6S,7R)-3-(iodomethyl)-8-oxo-7-[[2-prop-2-ynoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 57201002) has the molecular formula C35H28IN5O5S2 and a molecular weight of 789.68 g/mol. Its IUPAC name is (6S,7R)-3-(iodomethyl)-8-oxo-7-[[2-prop-2-ynoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6S,7R)-3-(iodomethyl)-8-oxo-7-[[2-prop-2-ynoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 57201002
• Molecular Formula: C35H28IN5O5S2
• Molecular Weight: 789.68 g/mol
• Exact Mass: 789.06
• IUPAC Name: (6S,7R)-3-(iodomethyl)-8-oxo-7-[[2-prop-2-ynoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: C#CCON=C(C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CI)CS[C@@H]12)c1csc(NC(c2ccccc2)(c2ccccc2)c2ccccc2)n1
• InChI: InChI=1S/C35H28IN5O5S2/c1-2-18-46-40-27(30(42)38-28-31(43)41-29(33(44)45)22(19-36)20-47-32(28)41)26-21-48-34(37-26)39-35(23-12-6-3-7-13-23,24-14-8-4-9-15-24)25-16-10-5-11-17-25/h1,3-17,21,28,32H,18-20H2,(H,37,39)(H,38,42)(H,44,45)/t28-,32+/m1/s1
• InChIKey: GEPRVGKIDRQAPA-NSJVFKKDSA-N
• XLogP: 5.07
• TPSA: 133.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	789.68
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6S,7R)-3-(iodomethyl)-8-oxo-7-[[2-prop-2-ynoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6S,7R)-3-(iodomethyl)-8-oxo-7-[[2-prop-2-ynoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 57201002) is (6S,7R)-3-(iodomethyl)-8-oxo-7-[[2-prop-2-ynoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6S,7R)-3-(iodomethyl)-8-oxo-7-[[2-prop-2-ynoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6S,7R)-3-(iodomethyl)-8-oxo-7-[[2-prop-2-ynoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is C#CCON=C(C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CI)CS[C@@H]12)c1csc(NC(c2ccccc2)(c2ccccc2)c2ccccc2)n1.

What is the InChIKey of (6S,7R)-3-(iodomethyl)-8-oxo-7-[[2-prop-2-ynoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is GEPRVGKIDRQAPA-NSJVFKKDSA-N. The full InChI is InChI=1S/C35H28IN5O5S2/c1-2-18-46-40-27(30(42)38-28-31(43)41-29(33(44)45)22(19-36)20-47-32(28)41)26-21-48-34(37-26)39-35(23-12-6-3-7-13-23,24-14-8-4-9-15-24)25-16-10-5-11-17-25/h1,3-17,21,28,32H,18-20H2,(H,37,39)(H,38,42)(H,44,45)/t28-,32+/m1/s1.

What are the key properties of (6S,7R)-3-(iodomethyl)-8-oxo-7-[[2-prop-2-ynoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6S,7R)-3-(iodomethyl)-8-oxo-7-[[2-prop-2-ynoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 789.68 g/mol, XLogP of 5.07, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (6S,7R)-3-(iodomethyl)-8-oxo-7-[[2-prop-2-ynoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 57201002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).