(6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[[1-[(4-carbamimidoyl-1,3-thiazol-2-yl)methyl]pyrrolo[3,2-c]pyridin-5-ium-5-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C29H28N10O7S3 — CID 129204217

About (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[[1-[(4-carbamimidoyl-1,3-thiazol-2-yl)methyl]pyrrolo[3,2-c]pyridin-5-ium-5-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

(6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[[1-[(4-carbamimidoyl-1,3-thiazol-2-yl)methyl]pyrrolo[3,2-c]pyridin-5-ium-5-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 129204217) has the molecular formula C29H28N10O7S3 and a molecular weight of 724.81 g/mol. Its IUPAC name is (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[[1-[(4-carbamimidoyl-1,3-thiazol-2-yl)methyl]pyrrolo[3,2-c]pyridin-5-ium-5-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[[1-[(4-carbamimidoyl-1,3-thiazol-2-yl)methyl]pyrrolo[3,2-c]pyridin-5-ium-5-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 129204217
• Molecular Formula: C29H28N10O7S3
• Molecular Weight: 724.81 g/mol
• Exact Mass: 724.13
• IUPAC Name: (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[[1-[(4-carbamimidoyl-1,3-thiazol-2-yl)methyl]pyrrolo[3,2-c]pyridin-5-ium-5-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: [H]/N=C(\N)c1csc(Cn2ccc3c[n+](CC4=C(C(=O)[O-])N5C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)O)c6csc(N)n6)[C@H]5SC4)ccc32)n1
• InChI: InChI=1S/C29H28N10O7S3/c1-29(2,27(44)45)46-36-19(15-11-49-28(32)34-15)23(40)35-20-24(41)39-21(26(42)43)14(10-48-25(20)39)8-37-5-4-17-13(7-37)3-6-38(17)9-18-33-16(12-47-18)22(30)31/h3-7,11-12,20,25H,8-10H2,1-2H3,(H7-,30,31,32,34,35,40,42,43,44,45)/b36-19-/t20-,25-/m1/s1
• InChIKey: FPPBEUBOBHXXPT-QYVNGFGISA-N
• XLogP: -0.56
• TPSA: 258.91 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 12
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	724.81
LogP ≤ 5	-0.56
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[[1-[(4-carbamimidoyl-1,3-thiazol-2-yl)methyl]pyrrolo[3,2-c]pyridin-5-ium-5-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[[1-[(4-carbamimidoyl-1,3-thiazol-2-yl)methyl]pyrrolo[3,2-c]pyridin-5-ium-5-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 129204217) is (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[[1-[(4-carbamimidoyl-1,3-thiazol-2-yl)methyl]pyrrolo[3,2-c]pyridin-5-ium-5-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

What is the SMILES notation for (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[[1-[(4-carbamimidoyl-1,3-thiazol-2-yl)methyl]pyrrolo[3,2-c]pyridin-5-ium-5-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[[1-[(4-carbamimidoyl-1,3-thiazol-2-yl)methyl]pyrrolo[3,2-c]pyridin-5-ium-5-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is [H]/N=C(\N)c1csc(Cn2ccc3c[n+](CC4=C(C(=O)[O-])N5C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)O)c6csc(N)n6)[C@H]5SC4)ccc32)n1.

What is the InChIKey of (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[[1-[(4-carbamimidoyl-1,3-thiazol-2-yl)methyl]pyrrolo[3,2-c]pyridin-5-ium-5-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is FPPBEUBOBHXXPT-QYVNGFGISA-N. The full InChI is InChI=1S/C29H28N10O7S3/c1-29(2,27(44)45)46-36-19(15-11-49-28(32)34-15)23(40)35-20-24(41)39-21(26(42)43)14(10-48-25(20)39)8-37-5-4-17-13(7-37)3-6-38(17)9-18-33-16(12-47-18)22(30)31/h3-7,11-12,20,25H,8-10H2,1-2H3,(H7-,30,31,32,34,35,40,42,43,44,45)/b36-19-/t20-,25-/m1/s1.

What are the key properties of (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[[1-[(4-carbamimidoyl-1,3-thiazol-2-yl)methyl]pyrrolo[3,2-c]pyridin-5-ium-5-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

(6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[[1-[(4-carbamimidoyl-1,3-thiazol-2-yl)methyl]pyrrolo[3,2-c]pyridin-5-ium-5-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 724.81 g/mol, XLogP of -0.56, 12 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[[1-[(4-carbamimidoyl-1,3-thiazol-2-yl)methyl]pyrrolo[3,2-c]pyridin-5-ium-5-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 129204217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).