(6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[[1-[3-(4-benzylpiperazin-1-yl)propyl]tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid

C29H37N11O5S3 — CID 173412156

About (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[[1-[3-(4-benzylpiperazin-1-yl)propyl]tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid

(6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[[1-[3-(4-benzylpiperazin-1-yl)propyl]tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid (PubChem CID 173412156) has the molecular formula C29H37N11O5S3 and a molecular weight of 715.89 g/mol. Its IUPAC name is (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[[1-[3-(4-benzylpiperazin-1-yl)propyl]tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid.

Molecular Properties

• Compound Name: (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[[1-[3-(4-benzylpiperazin-1-yl)propyl]tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
• PubChem CID: 173412156
• Molecular Formula: C29H37N11O5S3
• Molecular Weight: 715.89 g/mol
• Exact Mass: 715.21
• IUPAC Name: (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[[1-[3-(4-benzylpiperazin-1-yl)propyl]tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
• SMILES: CON=C(C(=O)NC1C(=O)N2CC(CSc3nnnn3CCCN3CCN(Cc4ccccc4)CC3)(C(=O)O)CS[C@H]12)c1csc(N)n1
• InChI: InChI=1S/C29H37N11O5S3/c1-45-34-21(20-15-46-27(30)31-20)23(41)32-22-24(42)39-16-29(26(43)44,17-47-25(22)39)18-48-28-33-35-36-40(28)9-5-8-37-10-12-38(13-11-37)14-19-6-3-2-4-7-19/h2-4,6-7,15,22,25H,5,8-14,16-18H2,1H3,(H2,30,31)(H,32,41)(H,43,44)/t22?,25-,29?/m1/s1
• InChIKey: IYFJCOJFVMUKQM-OHIJIFGTSA-N
• XLogP: 0.53
• TPSA: 197.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 14
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	715.89
LogP ≤ 5	0.53
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[[1-[3-(4-benzylpiperazin-1-yl)propyl]tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?

The IUPAC name of (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[[1-[3-(4-benzylpiperazin-1-yl)propyl]tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid (CID 173412156) is (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[[1-[3-(4-benzylpiperazin-1-yl)propyl]tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid.

What is the SMILES notation for (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[[1-[3-(4-benzylpiperazin-1-yl)propyl]tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?

The canonical SMILES for (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[[1-[3-(4-benzylpiperazin-1-yl)propyl]tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid is CON=C(C(=O)NC1C(=O)N2CC(CSc3nnnn3CCCN3CCN(Cc4ccccc4)CC3)(C(=O)O)CS[C@H]12)c1csc(N)n1.

What is the InChIKey of (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[[1-[3-(4-benzylpiperazin-1-yl)propyl]tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?

The InChIKey is IYFJCOJFVMUKQM-OHIJIFGTSA-N. The full InChI is InChI=1S/C29H37N11O5S3/c1-45-34-21(20-15-46-27(30)31-20)23(41)32-22-24(42)39-16-29(26(43)44,17-47-25(22)39)18-48-28-33-35-36-40(28)9-5-8-37-10-12-38(13-11-37)14-19-6-3-2-4-7-19/h2-4,6-7,15,22,25H,5,8-14,16-18H2,1H3,(H2,30,31)(H,32,41)(H,43,44)/t22?,25-,29?/m1/s1.

What are the key properties of (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[[1-[3-(4-benzylpiperazin-1-yl)propyl]tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?

(6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[[1-[3-(4-benzylpiperazin-1-yl)propyl]tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid has a molecular weight of 715.89 g/mol, XLogP of 0.53, 14 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[[1-[3-(4-benzylpiperazin-1-yl)propyl]tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid is sourced from PubChem (CID 173412156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).