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

C25H29N3O12S — CID 163078877

About (6R,7S)-7-[[(5S)-5-amino-5-carboxypentanoyl]amino]-3-[[(Z)-3-(3,4-dihydroxyphenyl)-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-dihydroxyphenyl)-2-methoxyprop-2-enoyl]oxymethyl]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 163078877) has the molecular formula C25H29N3O12S and a molecular weight of 595.58 g/mol. Its IUPAC name is (6R,7S)-7-[[(5S)-5-amino-5-carboxypentanoyl]amino]-3-[[(Z)-3-(3,4-dihydroxyphenyl)-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-dihydroxyphenyl)-2-methoxyprop-2-enoyl]oxymethyl]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 163078877
• Molecular Formula: C25H29N3O12S
• Molecular Weight: 595.58 g/mol
• Exact Mass: 595.15
• IUPAC Name: (6R,7S)-7-[[(5S)-5-amino-5-carboxypentanoyl]amino]-3-[[(Z)-3-(3,4-dihydroxyphenyl)-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(O)c(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/C25H29N3O12S/c1-38-17(9-12-6-7-15(29)16(30)8-12)22(36)40-10-13-11-41-24-25(39-2,23(37)28(24)19(13)21(34)35)27-18(31)5-3-4-14(26)20(32)33/h6-9,14,24,29-30H,3-5,10-11,26H2,1-2H3,(H,27,31)(H,32,33)(H,34,35)/b17-9-/t14-,24+,25-/m0/s1
• InChIKey: NJZVVAVNQYLLCW-IZTKOPJFSA-N
• XLogP: -0.08
• TPSA: 235.25 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	595.58
LogP ≤ 5	-0.08
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'catechol', '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]-3-[[(Z)-3-(3,4-dihydroxyphenyl)-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-dihydroxyphenyl)-2-methoxyprop-2-enoyl]oxymethyl]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 163078877) is (6R,7S)-7-[[(5S)-5-amino-5-carboxypentanoyl]amino]-3-[[(Z)-3-(3,4-dihydroxyphenyl)-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-dihydroxyphenyl)-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-dihydroxyphenyl)-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(O)c(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-dihydroxyphenyl)-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 NJZVVAVNQYLLCW-IZTKOPJFSA-N. The full InChI is InChI=1S/C25H29N3O12S/c1-38-17(9-12-6-7-15(29)16(30)8-12)22(36)40-10-13-11-41-24-25(39-2,23(37)28(24)19(13)21(34)35)27-18(31)5-3-4-14(26)20(32)33/h6-9,14,24,29-30H,3-5,10-11,26H2,1-2H3,(H,27,31)(H,32,33)(H,34,35)/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-dihydroxyphenyl)-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-dihydroxyphenyl)-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 595.58 g/mol, XLogP of -0.08, 13 rotatable bonds, 6 hydrogen bond donors, and 12 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-dihydroxyphenyl)-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 163078877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).