(6R,7R)-3-[[1-[(3,4-dihydroxybenzoyl)-methylamino]pyridin-1-ium-4-yl]sulfanylmethyl]-7-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-phenylacetyl]amino]-7-formamido-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C37H37N8O11S2+ — CID 177486628

About (6R,7R)-3-[[1-[(3,4-dihydroxybenzoyl)-methylamino]pyridin-1-ium-4-yl]sulfanylmethyl]-7-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-phenylacetyl]amino]-7-formamido-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R,7R)-3-[[1-[(3,4-dihydroxybenzoyl)-methylamino]pyridin-1-ium-4-yl]sulfanylmethyl]-7-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-phenylacetyl]amino]-7-formamido-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 177486628) has the molecular formula C37H37N8O11S2+ and a molecular weight of 833.88 g/mol. Its IUPAC name is (6R,7R)-3-[[1-[(3,4-dihydroxybenzoyl)-methylamino]pyridin-1-ium-4-yl]sulfanylmethyl]-7-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-phenylacetyl]amino]-7-formamido-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6R,7R)-3-[[1-[(3,4-dihydroxybenzoyl)-methylamino]pyridin-1-ium-4-yl]sulfanylmethyl]-7-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-phenylacetyl]amino]-7-formamido-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 177486628
• Molecular Formula: C37H37N8O11S2+
• Molecular Weight: 833.88 g/mol
• Exact Mass: 833.20
• IUPAC Name: (6R,7R)-3-[[1-[(3,4-dihydroxybenzoyl)-methylamino]pyridin-1-ium-4-yl]sulfanylmethyl]-7-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-phenylacetyl]amino]-7-formamido-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: CCN1CCN(C(=O)NC(C(=O)N[C@]2(NC=O)C(=O)N3C(C(=O)O)=C(CSc4cc[n+](N(C)C(=O)c5ccc(O)c(O)c5)cc4)CS[C@@H]32)c2ccccc2)C(=O)C1=O
• InChI: InChI=1S/C37H36N8O11S2/c1-3-42-15-16-44(32(52)31(42)51)36(56)39-27(21-7-5-4-6-8-21)29(49)40-37(38-20-46)34(55)45-28(33(53)54)23(19-58-35(37)45)18-57-24-11-13-43(14-12-24)41(2)30(50)22-9-10-25(47)26(48)17-22/h4-14,17,20,27,35H,3,15-16,18-19H2,1-2H3,(H5-,38,39,40,46,47,48,49,50,51,52,53,54,56)/p+1/t27?,35-,37-/m1/s1
• InChIKey: LMDLJFHIUYVGLP-QPUDVFROSA-O
• XLogP: -0.16
• TPSA: 250.18 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	833.88
LogP ≤ 5	-0.16
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': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6R,7R)-3-[[1-[(3,4-dihydroxybenzoyl)-methylamino]pyridin-1-ium-4-yl]sulfanylmethyl]-7-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-phenylacetyl]amino]-7-formamido-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6R,7R)-3-[[1-[(3,4-dihydroxybenzoyl)-methylamino]pyridin-1-ium-4-yl]sulfanylmethyl]-7-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-phenylacetyl]amino]-7-formamido-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 177486628) is (6R,7R)-3-[[1-[(3,4-dihydroxybenzoyl)-methylamino]pyridin-1-ium-4-yl]sulfanylmethyl]-7-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-phenylacetyl]amino]-7-formamido-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6R,7R)-3-[[1-[(3,4-dihydroxybenzoyl)-methylamino]pyridin-1-ium-4-yl]sulfanylmethyl]-7-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-phenylacetyl]amino]-7-formamido-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6R,7R)-3-[[1-[(3,4-dihydroxybenzoyl)-methylamino]pyridin-1-ium-4-yl]sulfanylmethyl]-7-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-phenylacetyl]amino]-7-formamido-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CCN1CCN(C(=O)NC(C(=O)N[C@]2(NC=O)C(=O)N3C(C(=O)O)=C(CSc4cc[n+](N(C)C(=O)c5ccc(O)c(O)c5)cc4)CS[C@@H]32)c2ccccc2)C(=O)C1=O.

What is the InChIKey of (6R,7R)-3-[[1-[(3,4-dihydroxybenzoyl)-methylamino]pyridin-1-ium-4-yl]sulfanylmethyl]-7-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-phenylacetyl]amino]-7-formamido-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is LMDLJFHIUYVGLP-QPUDVFROSA-O. The full InChI is InChI=1S/C37H36N8O11S2/c1-3-42-15-16-44(32(52)31(42)51)36(56)39-27(21-7-5-4-6-8-21)29(49)40-37(38-20-46)34(55)45-28(33(53)54)23(19-58-35(37)45)18-57-24-11-13-43(14-12-24)41(2)30(50)22-9-10-25(47)26(48)17-22/h4-14,17,20,27,35H,3,15-16,18-19H2,1-2H3,(H5-,38,39,40,46,47,48,49,50,51,52,53,54,56)/p+1/t27?,35-,37-/m1/s1.

What are the key properties of (6R,7R)-3-[[1-[(3,4-dihydroxybenzoyl)-methylamino]pyridin-1-ium-4-yl]sulfanylmethyl]-7-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-phenylacetyl]amino]-7-formamido-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6R,7R)-3-[[1-[(3,4-dihydroxybenzoyl)-methylamino]pyridin-1-ium-4-yl]sulfanylmethyl]-7-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-phenylacetyl]amino]-7-formamido-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 833.88 g/mol, XLogP of -0.16, 13 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7R)-3-[[1-[(3,4-dihydroxybenzoyl)-methylamino]pyridin-1-ium-4-yl]sulfanylmethyl]-7-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-phenylacetyl]amino]-7-formamido-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 177486628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).