(6R,7R)-3-[4-(4-hydroxyanilino)-4-oxo-1-(2-oxopyrrolidin-3-ylidene)-2-pyridin-4-ylbutyl]-8-oxo-7-[(2-pyridin-4-ylsulfanylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C33H30N6O7S2 — CID 69468704

About (6R,7R)-3-[4-(4-hydroxyanilino)-4-oxo-1-(2-oxopyrrolidin-3-ylidene)-2-pyridin-4-ylbutyl]-8-oxo-7-[(2-pyridin-4-ylsulfanylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R,7R)-3-[4-(4-hydroxyanilino)-4-oxo-1-(2-oxopyrrolidin-3-ylidene)-2-pyridin-4-ylbutyl]-8-oxo-7-[(2-pyridin-4-ylsulfanylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 69468704) has the molecular formula C33H30N6O7S2 and a molecular weight of 686.77 g/mol. Its IUPAC name is (6R,7R)-3-[4-(4-hydroxyanilino)-4-oxo-1-(2-oxopyrrolidin-3-ylidene)-2-pyridin-4-ylbutyl]-8-oxo-7-[(2-pyridin-4-ylsulfanylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6R,7R)-3-[4-(4-hydroxyanilino)-4-oxo-1-(2-oxopyrrolidin-3-ylidene)-2-pyridin-4-ylbutyl]-8-oxo-7-[(2-pyridin-4-ylsulfanylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 69468704
• Molecular Formula: C33H30N6O7S2
• Molecular Weight: 686.77 g/mol
• Exact Mass: 686.16
• IUPAC Name: (6R,7R)-3-[4-(4-hydroxyanilino)-4-oxo-1-(2-oxopyrrolidin-3-ylidene)-2-pyridin-4-ylbutyl]-8-oxo-7-[(2-pyridin-4-ylsulfanylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: O=C(CC(C(=C1CCNC1=O)C1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)CSc3ccncc3)[C@H]2SC1)c1ccncc1)Nc1ccc(O)cc1
• InChI: InChI=1S/C33H30N6O7S2/c40-20-3-1-19(2-4-20)37-25(41)15-23(18-5-10-34-11-6-18)27(22-9-14-36-30(22)43)24-16-48-32-28(31(44)39(32)29(24)33(45)46)38-26(42)17-47-21-7-12-35-13-8-21/h1-8,10-13,23,28,32,40H,9,14-17H2,(H,36,43)(H,37,41)(H,38,42)(H,45,46)/t23?,28-,32-/m1/s1
• InChIKey: AENMNTVGHXFMDO-GVZDDMRXSA-N
• XLogP: 2.64
• TPSA: 190.92 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	686.77
LogP ≤ 5	2.64
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6R,7R)-3-[4-(4-hydroxyanilino)-4-oxo-1-(2-oxopyrrolidin-3-ylidene)-2-pyridin-4-ylbutyl]-8-oxo-7-[(2-pyridin-4-ylsulfanylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6R,7R)-3-[4-(4-hydroxyanilino)-4-oxo-1-(2-oxopyrrolidin-3-ylidene)-2-pyridin-4-ylbutyl]-8-oxo-7-[(2-pyridin-4-ylsulfanylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 69468704) is (6R,7R)-3-[4-(4-hydroxyanilino)-4-oxo-1-(2-oxopyrrolidin-3-ylidene)-2-pyridin-4-ylbutyl]-8-oxo-7-[(2-pyridin-4-ylsulfanylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6R,7R)-3-[4-(4-hydroxyanilino)-4-oxo-1-(2-oxopyrrolidin-3-ylidene)-2-pyridin-4-ylbutyl]-8-oxo-7-[(2-pyridin-4-ylsulfanylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6R,7R)-3-[4-(4-hydroxyanilino)-4-oxo-1-(2-oxopyrrolidin-3-ylidene)-2-pyridin-4-ylbutyl]-8-oxo-7-[(2-pyridin-4-ylsulfanylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is O=C(CC(C(=C1CCNC1=O)C1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)CSc3ccncc3)[C@H]2SC1)c1ccncc1)Nc1ccc(O)cc1.

What is the InChIKey of (6R,7R)-3-[4-(4-hydroxyanilino)-4-oxo-1-(2-oxopyrrolidin-3-ylidene)-2-pyridin-4-ylbutyl]-8-oxo-7-[(2-pyridin-4-ylsulfanylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is AENMNTVGHXFMDO-GVZDDMRXSA-N. The full InChI is InChI=1S/C33H30N6O7S2/c40-20-3-1-19(2-4-20)37-25(41)15-23(18-5-10-34-11-6-18)27(22-9-14-36-30(22)43)24-16-48-32-28(31(44)39(32)29(24)33(45)46)38-26(42)17-47-21-7-12-35-13-8-21/h1-8,10-13,23,28,32,40H,9,14-17H2,(H,36,43)(H,37,41)(H,38,42)(H,45,46)/t23?,28-,32-/m1/s1.

What are the key properties of (6R,7R)-3-[4-(4-hydroxyanilino)-4-oxo-1-(2-oxopyrrolidin-3-ylidene)-2-pyridin-4-ylbutyl]-8-oxo-7-[(2-pyridin-4-ylsulfanylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6R,7R)-3-[4-(4-hydroxyanilino)-4-oxo-1-(2-oxopyrrolidin-3-ylidene)-2-pyridin-4-ylbutyl]-8-oxo-7-[(2-pyridin-4-ylsulfanylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 686.77 g/mol, XLogP of 2.64, 11 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7R)-3-[4-(4-hydroxyanilino)-4-oxo-1-(2-oxopyrrolidin-3-ylidene)-2-pyridin-4-ylbutyl]-8-oxo-7-[(2-pyridin-4-ylsulfanylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 69468704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).