(6S,7S)-7-[[5-carboxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-7-methoxy-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C20H29N3O9S — CID 22796665

About (6S,7S)-7-[[5-carboxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-7-methoxy-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6S,7S)-7-[[5-carboxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-7-methoxy-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 22796665) has the molecular formula C20H29N3O9S and a molecular weight of 487.53 g/mol. Its IUPAC name is (6S,7S)-7-[[5-carboxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-7-methoxy-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6S,7S)-7-[[5-carboxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-7-methoxy-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 22796665
• Molecular Formula: C20H29N3O9S
• Molecular Weight: 487.53 g/mol
• Exact Mass: 487.16
• IUPAC Name: (6S,7S)-7-[[5-carboxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-7-methoxy-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: CO[C@@]1(NC(=O)CCCC(NC(=O)OC(C)(C)C)C(=O)O)C(=O)N2C(C(=O)O)=C(C)CS[C@H]21
• InChI: InChI=1S/C20H29N3O9S/c1-10-9-33-17-20(31-5,16(29)23(17)13(10)15(27)28)22-12(24)8-6-7-11(14(25)26)21-18(30)32-19(2,3)4/h11,17H,6-9H2,1-5H3,(H,21,30)(H,22,24)(H,25,26)(H,27,28)/t11?,17-,20-/m0/s1
• InChIKey: FPVJPCIMUIFXCJ-NBNIPZBGSA-N
• XLogP: 0.87
• TPSA: 171.57 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	487.53
LogP ≤ 5	0.87
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6S,7S)-7-[[5-carboxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-7-methoxy-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6S,7S)-7-[[5-carboxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-7-methoxy-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 22796665) is (6S,7S)-7-[[5-carboxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-7-methoxy-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6S,7S)-7-[[5-carboxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-7-methoxy-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6S,7S)-7-[[5-carboxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-7-methoxy-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CO[C@@]1(NC(=O)CCCC(NC(=O)OC(C)(C)C)C(=O)O)C(=O)N2C(C(=O)O)=C(C)CS[C@H]21.

What is the InChIKey of (6S,7S)-7-[[5-carboxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-7-methoxy-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is FPVJPCIMUIFXCJ-NBNIPZBGSA-N. The full InChI is InChI=1S/C20H29N3O9S/c1-10-9-33-17-20(31-5,16(29)23(17)13(10)15(27)28)22-12(24)8-6-7-11(14(25)26)21-18(30)32-19(2,3)4/h11,17H,6-9H2,1-5H3,(H,21,30)(H,22,24)(H,25,26)(H,27,28)/t11?,17-,20-/m0/s1.

What are the key properties of (6S,7S)-7-[[5-carboxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-7-methoxy-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6S,7S)-7-[[5-carboxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-7-methoxy-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 487.53 g/mol, XLogP of 0.87, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (6S,7S)-7-[[5-carboxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-7-methoxy-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 22796665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).