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

C25H29N3O10S — CID 163016503

About (6R,7S)-7-[[(5S)-5-amino-5-carboxypentanoyl]amino]-7-methoxy-3-[[(Z)-2-methoxy-3-phenylprop-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-[[(Z)-2-methoxy-3-phenylprop-2-enoyl]oxymethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 163016503) has the molecular formula C25H29N3O10S and a molecular weight of 563.59 g/mol. Its IUPAC name is (6R,7S)-7-[[(5S)-5-amino-5-carboxypentanoyl]amino]-7-methoxy-3-[[(Z)-2-methoxy-3-phenylprop-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-[[(Z)-2-methoxy-3-phenylprop-2-enoyl]oxymethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 163016503
• Molecular Formula: C25H29N3O10S
• Molecular Weight: 563.59 g/mol
• Exact Mass: 563.16
• IUPAC Name: (6R,7S)-7-[[(5S)-5-amino-5-carboxypentanoyl]amino]-7-methoxy-3-[[(Z)-2-methoxy-3-phenylprop-2-enoyl]oxymethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: CO/C(=C\c1ccccc1)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/C25H29N3O10S/c1-36-17(11-14-7-4-3-5-8-14)22(34)38-12-15-13-39-24-25(37-2,23(35)28(24)19(15)21(32)33)27-18(29)10-6-9-16(26)20(30)31/h3-5,7-8,11,16,24H,6,9-10,12-13,26H2,1-2H3,(H,27,29)(H,30,31)(H,32,33)/b17-11-/t16-,24+,25-/m0/s1
• InChIKey: YZXBRSYKUQZYNR-SKWFBTEFSA-N
• XLogP: 0.51
• TPSA: 194.79 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.59
LogP ≤ 5	0.51
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

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'}

Frequently Asked Questions

What is the IUPAC name of (6R,7S)-7-[[(5S)-5-amino-5-carboxypentanoyl]amino]-7-methoxy-3-[[(Z)-2-methoxy-3-phenylprop-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-[[(Z)-2-methoxy-3-phenylprop-2-enoyl]oxymethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 163016503) is (6R,7S)-7-[[(5S)-5-amino-5-carboxypentanoyl]amino]-7-methoxy-3-[[(Z)-2-methoxy-3-phenylprop-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-[[(Z)-2-methoxy-3-phenylprop-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-[[(Z)-2-methoxy-3-phenylprop-2-enoyl]oxymethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CO/C(=C\c1ccccc1)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-[[(Z)-2-methoxy-3-phenylprop-2-enoyl]oxymethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is YZXBRSYKUQZYNR-SKWFBTEFSA-N. The full InChI is InChI=1S/C25H29N3O10S/c1-36-17(11-14-7-4-3-5-8-14)22(34)38-12-15-13-39-24-25(37-2,23(35)28(24)19(15)21(32)33)27-18(29)10-6-9-16(26)20(30)31/h3-5,7-8,11,16,24H,6,9-10,12-13,26H2,1-2H3,(H,27,29)(H,30,31)(H,32,33)/b17-11-/t16-,24+,25-/m0/s1.

What are the key properties of (6R,7S)-7-[[(5S)-5-amino-5-carboxypentanoyl]amino]-7-methoxy-3-[[(Z)-2-methoxy-3-phenylprop-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-[[(Z)-2-methoxy-3-phenylprop-2-enoyl]oxymethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 563.59 g/mol, XLogP of 0.51, 13 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7S)-7-[[(5S)-5-amino-5-carboxypentanoyl]amino]-7-methoxy-3-[[(Z)-2-methoxy-3-phenylprop-2-enoyl]oxymethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 163016503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).