(6R,7S)-7-[[(5S)-5-amino-5-carboxypentanoyl]amino]-7-methoxy-3-[[2-methoxy-3-(4-sulfooxyphenyl)prop-2-enoyl]oxymethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C25H29N3O14S2 — CID 163001260

About (6R,7S)-7-[[(5S)-5-amino-5-carboxypentanoyl]amino]-7-methoxy-3-[[2-methoxy-3-(4-sulfooxyphenyl)prop-2-enoyl]oxymethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R,7S)-7-[[(5S)-5-amino-5-carboxypentanoyl]amino]-7-methoxy-3-[[2-methoxy-3-(4-sulfooxyphenyl)prop-2-enoyl]oxymethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 163001260) has the molecular formula C25H29N3O14S2 and a molecular weight of 659.65 g/mol. Its IUPAC name is (6R,7S)-7-[[(5S)-5-amino-5-carboxypentanoyl]amino]-7-methoxy-3-[[2-methoxy-3-(4-sulfooxyphenyl)prop-2-enoyl]oxymethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6R,7S)-7-[[(5S)-5-amino-5-carboxypentanoyl]amino]-7-methoxy-3-[[2-methoxy-3-(4-sulfooxyphenyl)prop-2-enoyl]oxymethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 163001260
• Molecular Formula: C25H29N3O14S2
• Molecular Weight: 659.65 g/mol
• Exact Mass: 659.11
• IUPAC Name: (6R,7S)-7-[[(5S)-5-amino-5-carboxypentanoyl]amino]-7-methoxy-3-[[2-methoxy-3-(4-sulfooxyphenyl)prop-2-enoyl]oxymethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: COC(=Cc1ccc(OS(=O)(=O)O)cc1)C(=O)OCC1=C(C(=O)O)N2C(=O)[C@](NC(=O)CCC[C@H](N)C(=O)O)(OC)[C@H]2SC1
• InChI: InChI=1S/C25H29N3O14S2/c1-39-17(10-13-6-8-15(9-7-13)42-44(36,37)38)22(34)41-11-14-12-43-24-25(40-2,23(35)28(24)19(14)21(32)33)27-18(29)5-3-4-16(26)20(30)31/h6-10,16,24H,3-5,11-12,26H2,1-2H3,(H,27,29)(H,30,31)(H,32,33)(H,36,37,38)/t16-,24+,25-/m0/s1
• InChIKey: AGMXVTRKEHGDRH-CSKMKTBNSA-N
• XLogP: -0.31
• TPSA: 258.39 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 15
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	659.65
LogP ≤ 5	-0.31
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6R,7S)-7-[[(5S)-5-amino-5-carboxypentanoyl]amino]-7-methoxy-3-[[2-methoxy-3-(4-sulfooxyphenyl)prop-2-enoyl]oxymethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6R,7S)-7-[[(5S)-5-amino-5-carboxypentanoyl]amino]-7-methoxy-3-[[2-methoxy-3-(4-sulfooxyphenyl)prop-2-enoyl]oxymethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 163001260) is (6R,7S)-7-[[(5S)-5-amino-5-carboxypentanoyl]amino]-7-methoxy-3-[[2-methoxy-3-(4-sulfooxyphenyl)prop-2-enoyl]oxymethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6R,7S)-7-[[(5S)-5-amino-5-carboxypentanoyl]amino]-7-methoxy-3-[[2-methoxy-3-(4-sulfooxyphenyl)prop-2-enoyl]oxymethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6R,7S)-7-[[(5S)-5-amino-5-carboxypentanoyl]amino]-7-methoxy-3-[[2-methoxy-3-(4-sulfooxyphenyl)prop-2-enoyl]oxymethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is COC(=Cc1ccc(OS(=O)(=O)O)cc1)C(=O)OCC1=C(C(=O)O)N2C(=O)[C@](NC(=O)CCC[C@H](N)C(=O)O)(OC)[C@H]2SC1.

What is the InChIKey of (6R,7S)-7-[[(5S)-5-amino-5-carboxypentanoyl]amino]-7-methoxy-3-[[2-methoxy-3-(4-sulfooxyphenyl)prop-2-enoyl]oxymethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is AGMXVTRKEHGDRH-CSKMKTBNSA-N. The full InChI is InChI=1S/C25H29N3O14S2/c1-39-17(10-13-6-8-15(9-7-13)42-44(36,37)38)22(34)41-11-14-12-43-24-25(40-2,23(35)28(24)19(14)21(32)33)27-18(29)5-3-4-16(26)20(30)31/h6-10,16,24H,3-5,11-12,26H2,1-2H3,(H,27,29)(H,30,31)(H,32,33)(H,36,37,38)/t16-,24+,25-/m0/s1.

What are the key properties of (6R,7S)-7-[[(5S)-5-amino-5-carboxypentanoyl]amino]-7-methoxy-3-[[2-methoxy-3-(4-sulfooxyphenyl)prop-2-enoyl]oxymethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6R,7S)-7-[[(5S)-5-amino-5-carboxypentanoyl]amino]-7-methoxy-3-[[2-methoxy-3-(4-sulfooxyphenyl)prop-2-enoyl]oxymethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 659.65 g/mol, XLogP of -0.31, 15 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7S)-7-[[(5S)-5-amino-5-carboxypentanoyl]amino]-7-methoxy-3-[[2-methoxy-3-(4-sulfooxyphenyl)prop-2-enoyl]oxymethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 163001260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).