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

C25H29N3O18S3 — CID 163055960

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

(6R,7S)-7-[[(5S)-5-amino-5-carboxypentanoyl]amino]-3-[[(Z)-3-(3,4-disulfooxyphenyl)-2-methoxyprop-2-enoyl]oxymethyl]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 163055960) has the molecular formula C25H29N3O18S3 and a molecular weight of 755.71 g/mol. Its IUPAC name is (6R,7S)-7-[[(5S)-5-amino-5-carboxypentanoyl]amino]-3-[[(Z)-3-(3,4-disulfooxyphenyl)-2-methoxyprop-2-enoyl]oxymethyl]-7-methoxy-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]-3-[[(Z)-3-(3,4-disulfooxyphenyl)-2-methoxyprop-2-enoyl]oxymethyl]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 163055960
• Molecular Formula: C25H29N3O18S3
• Molecular Weight: 755.71 g/mol
• Exact Mass: 755.06
• IUPAC Name: (6R,7S)-7-[[(5S)-5-amino-5-carboxypentanoyl]amino]-3-[[(Z)-3-(3,4-disulfooxyphenyl)-2-methoxyprop-2-enoyl]oxymethyl]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: CO/C(=C\c1ccc(OS(=O)(=O)O)c(OS(=O)(=O)O)c1)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/C25H29N3O18S3/c1-42-17(9-12-6-7-15(45-48(36,37)38)16(8-12)46-49(39,40)41)22(34)44-10-13-11-47-24-25(43-2,23(35)28(24)19(13)21(32)33)27-18(29)5-3-4-14(26)20(30)31/h6-9,14,24H,3-5,10-11,26H2,1-2H3,(H,27,29)(H,30,31)(H,32,33)(H,36,37,38)(H,39,40,41)/b17-9-/t14-,24+,25-/m0/s1
• InChIKey: QULNZXPTKFLKNY-IZTKOPJFSA-N
• XLogP: -1.12
• TPSA: 321.99 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 16
• Rotatable Bonds: 17
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	755.71
LogP ≤ 5	-1.12
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	16

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]-3-[[(Z)-3-(3,4-disulfooxyphenyl)-2-methoxyprop-2-enoyl]oxymethyl]-7-methoxy-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]-3-[[(Z)-3-(3,4-disulfooxyphenyl)-2-methoxyprop-2-enoyl]oxymethyl]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 163055960) is (6R,7S)-7-[[(5S)-5-amino-5-carboxypentanoyl]amino]-3-[[(Z)-3-(3,4-disulfooxyphenyl)-2-methoxyprop-2-enoyl]oxymethyl]-7-methoxy-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]-3-[[(Z)-3-(3,4-disulfooxyphenyl)-2-methoxyprop-2-enoyl]oxymethyl]-7-methoxy-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]-3-[[(Z)-3-(3,4-disulfooxyphenyl)-2-methoxyprop-2-enoyl]oxymethyl]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CO/C(=C\c1ccc(OS(=O)(=O)O)c(OS(=O)(=O)O)c1)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]-3-[[(Z)-3-(3,4-disulfooxyphenyl)-2-methoxyprop-2-enoyl]oxymethyl]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is QULNZXPTKFLKNY-IZTKOPJFSA-N. The full InChI is InChI=1S/C25H29N3O18S3/c1-42-17(9-12-6-7-15(45-48(36,37)38)16(8-12)46-49(39,40)41)22(34)44-10-13-11-47-24-25(43-2,23(35)28(24)19(13)21(32)33)27-18(29)5-3-4-14(26)20(30)31/h6-9,14,24H,3-5,10-11,26H2,1-2H3,(H,27,29)(H,30,31)(H,32,33)(H,36,37,38)(H,39,40,41)/b17-9-/t14-,24+,25-/m0/s1.

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

(6R,7S)-7-[[(5S)-5-amino-5-carboxypentanoyl]amino]-3-[[(Z)-3-(3,4-disulfooxyphenyl)-2-methoxyprop-2-enoyl]oxymethyl]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 755.71 g/mol, XLogP of -1.12, 17 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7S)-7-[[(5S)-5-amino-5-carboxypentanoyl]amino]-3-[[(Z)-3-(3,4-disulfooxyphenyl)-2-methoxyprop-2-enoyl]oxymethyl]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 163055960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).