(6R,7R)-3-[[1-[[(2S)-2-amino-3-methoxy-3-oxopropyl]amino]pyridin-1-ium-4-yl]sulfanylmethyl]-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C23H27N8O7S3+ — CID 57179796

About (6R,7R)-3-[[1-[[(2S)-2-amino-3-methoxy-3-oxopropyl]amino]pyridin-1-ium-4-yl]sulfanylmethyl]-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R,7R)-3-[[1-[[(2S)-2-amino-3-methoxy-3-oxopropyl]amino]pyridin-1-ium-4-yl]sulfanylmethyl]-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 57179796) has the molecular formula C23H27N8O7S3+ and a molecular weight of 623.72 g/mol. Its IUPAC name is (6R,7R)-3-[[1-[[(2S)-2-amino-3-methoxy-3-oxopropyl]amino]pyridin-1-ium-4-yl]sulfanylmethyl]-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6R,7R)-3-[[1-[[(2S)-2-amino-3-methoxy-3-oxopropyl]amino]pyridin-1-ium-4-yl]sulfanylmethyl]-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 57179796
• Molecular Formula: C23H27N8O7S3+
• Molecular Weight: 623.72 g/mol
• Exact Mass: 623.12
• IUPAC Name: (6R,7R)-3-[[1-[[(2S)-2-amino-3-methoxy-3-oxopropyl]amino]pyridin-1-ium-4-yl]sulfanylmethyl]-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: CON=C(C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3cc[n+](NC[C@H](N)C(=O)OC)cc3)CS[C@H]12)c1csc(N)n1
• InChI: InChI=1S/C23H26N8O7S3/c1-37-22(36)13(24)7-26-30-5-3-12(4-6-30)39-8-11-9-40-20-16(19(33)31(20)17(11)21(34)35)28-18(32)15(29-38-2)14-10-41-23(25)27-14/h3-6,10,13,16,20,26H,7-9,24H2,1-2H3,(H3-,25,27,28,32,34,35)/p+1/t13-,16+,20+/m0/s1
• InChIKey: YDEIOOLZOJEDTB-GQWAEJPESA-O
• XLogP: -1.06
• TPSA: 215.44 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	623.72
LogP ≤ 5	-1.06
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', '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)-3-[[1-[[(2S)-2-amino-3-methoxy-3-oxopropyl]amino]pyridin-1-ium-4-yl]sulfanylmethyl]-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6R,7R)-3-[[1-[[(2S)-2-amino-3-methoxy-3-oxopropyl]amino]pyridin-1-ium-4-yl]sulfanylmethyl]-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 57179796) is (6R,7R)-3-[[1-[[(2S)-2-amino-3-methoxy-3-oxopropyl]amino]pyridin-1-ium-4-yl]sulfanylmethyl]-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]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-[[(2S)-2-amino-3-methoxy-3-oxopropyl]amino]pyridin-1-ium-4-yl]sulfanylmethyl]-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6R,7R)-3-[[1-[[(2S)-2-amino-3-methoxy-3-oxopropyl]amino]pyridin-1-ium-4-yl]sulfanylmethyl]-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CON=C(C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3cc[n+](NC[C@H](N)C(=O)OC)cc3)CS[C@H]12)c1csc(N)n1.

What is the InChIKey of (6R,7R)-3-[[1-[[(2S)-2-amino-3-methoxy-3-oxopropyl]amino]pyridin-1-ium-4-yl]sulfanylmethyl]-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is YDEIOOLZOJEDTB-GQWAEJPESA-O. The full InChI is InChI=1S/C23H26N8O7S3/c1-37-22(36)13(24)7-26-30-5-3-12(4-6-30)39-8-11-9-40-20-16(19(33)31(20)17(11)21(34)35)28-18(32)15(29-38-2)14-10-41-23(25)27-14/h3-6,10,13,16,20,26H,7-9,24H2,1-2H3,(H3-,25,27,28,32,34,35)/p+1/t13-,16+,20+/m0/s1.

What are the key properties of (6R,7R)-3-[[1-[[(2S)-2-amino-3-methoxy-3-oxopropyl]amino]pyridin-1-ium-4-yl]sulfanylmethyl]-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6R,7R)-3-[[1-[[(2S)-2-amino-3-methoxy-3-oxopropyl]amino]pyridin-1-ium-4-yl]sulfanylmethyl]-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 623.72 g/mol, XLogP of -1.06, 12 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7R)-3-[[1-[[(2S)-2-amino-3-methoxy-3-oxopropyl]amino]pyridin-1-ium-4-yl]sulfanylmethyl]-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 57179796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).