(6R,7R)-3-[(1-aminotetrazol-5-yl)sulfanylmethyl]-7-[[(2E)-2-cyclopentyloxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C38H36N10O5S3 — CID 131714584

About (6R,7R)-3-[(1-aminotetrazol-5-yl)sulfanylmethyl]-7-[[(2E)-2-cyclopentyloxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R,7R)-3-[(1-aminotetrazol-5-yl)sulfanylmethyl]-7-[[(2E)-2-cyclopentyloxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 131714584) has the molecular formula C38H36N10O5S3 and a molecular weight of 808.97 g/mol. Its IUPAC name is (6R,7R)-3-[(1-aminotetrazol-5-yl)sulfanylmethyl]-7-[[(2E)-2-cyclopentyloxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6R,7R)-3-[(1-aminotetrazol-5-yl)sulfanylmethyl]-7-[[(2E)-2-cyclopentyloxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 131714584
• Molecular Formula: C38H36N10O5S3
• Molecular Weight: 808.97 g/mol
• Exact Mass: 808.20
• IUPAC Name: (6R,7R)-3-[(1-aminotetrazol-5-yl)sulfanylmethyl]-7-[[(2E)-2-cyclopentyloxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: Nn1nnnc1SCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N/OC3CCCC3)c3csc(NC(c4ccccc4)(c4ccccc4)c4ccccc4)n3)[C@H]2SC1
• InChI: InChI=1S/C38H36N10O5S3/c39-48-37(43-45-46-48)56-21-23-20-54-34-30(33(50)47(34)31(23)35(51)52)41-32(49)29(44-53-27-18-10-11-19-27)28-22-55-36(40-28)42-38(24-12-4-1-5-13-24,25-14-6-2-7-15-25)26-16-8-3-9-17-26/h1-9,12-17,22,27,30,34H,10-11,18-21,39H2,(H,40,42)(H,41,49)(H,51,52)/b44-29+/t30-,34-/m1/s1
• InChIKey: RIOAESMNIGBVDM-LUBCKKOGSA-N
• XLogP: 4.44
• TPSA: 202.84 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 14
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	808.97
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (6R,7R)-3-[(1-aminotetrazol-5-yl)sulfanylmethyl]-7-[[(2E)-2-cyclopentyloxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 131714584) is (6R,7R)-3-[(1-aminotetrazol-5-yl)sulfanylmethyl]-7-[[(2E)-2-cyclopentyloxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

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

The canonical SMILES for (6R,7R)-3-[(1-aminotetrazol-5-yl)sulfanylmethyl]-7-[[(2E)-2-cyclopentyloxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is Nn1nnnc1SCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N/OC3CCCC3)c3csc(NC(c4ccccc4)(c4ccccc4)c4ccccc4)n3)[C@H]2SC1.

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

The InChIKey is RIOAESMNIGBVDM-LUBCKKOGSA-N. The full InChI is InChI=1S/C38H36N10O5S3/c39-48-37(43-45-46-48)56-21-23-20-54-34-30(33(50)47(34)31(23)35(51)52)41-32(49)29(44-53-27-18-10-11-19-27)28-22-55-36(40-28)42-38(24-12-4-1-5-13-24,25-14-6-2-7-15-25)26-16-8-3-9-17-26/h1-9,12-17,22,27,30,34H,10-11,18-21,39H2,(H,40,42)(H,41,49)(H,51,52)/b44-29+/t30-,34-/m1/s1.

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

(6R,7R)-3-[(1-aminotetrazol-5-yl)sulfanylmethyl]-7-[[(2E)-2-cyclopentyloxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 808.97 g/mol, XLogP of 4.44, 14 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7R)-3-[(1-aminotetrazol-5-yl)sulfanylmethyl]-7-[[(2E)-2-cyclopentyloxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 131714584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).