(6R,7R)-3-[[1-(dimethylamino)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-carboxylate

C31H34N8O8S2 — CID 177404459

About (6R,7R)-3-[[1-(dimethylamino)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-carboxylate

(6R,7R)-3-[[1-(dimethylamino)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-carboxylate (PubChem CID 177404459) has the molecular formula C31H34N8O8S2 and a molecular weight of 710.80 g/mol. Its IUPAC name is (6R,7R)-3-[[1-(dimethylamino)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-carboxylate.

Molecular Properties

• Compound Name: (6R,7R)-3-[[1-(dimethylamino)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-carboxylate
• PubChem CID: 177404459
• Molecular Formula: C31H34N8O8S2
• Molecular Weight: 710.80 g/mol
• Exact Mass: 710.19
• IUPAC Name: (6R,7R)-3-[[1-(dimethylamino)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-carboxylate
• SMILES: CCN1CCN(C(=O)NC(C(=O)N[C@]2(NC=O)C(=O)N3C(C(=O)[O-])=C(CSc4cc[n+](N(C)C)cc4)CS[C@@H]32)c2ccccc2)C(=O)C1=O
• InChI: InChI=1S/C31H34N8O8S2/c1-4-36-14-15-38(26(43)25(36)42)30(47)33-22(19-8-6-5-7-9-19)24(41)34-31(32-18-40)28(46)39-23(27(44)45)20(17-49-29(31)39)16-48-21-10-12-37(13-11-21)35(2)3/h5-13,18,22,29H,4,14-17H2,1-3H3,(H3-,32,33,34,40,41,44,45,47)/t22?,29-,31-/m1/s1
• InChIKey: JBKFCTDWDMXTOV-NJLJKATFSA-N
• XLogP: -2.12
• TPSA: 195.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	710.80
LogP ≤ 5	-2.12
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6R,7R)-3-[[1-(dimethylamino)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-carboxylate?

The IUPAC name of (6R,7R)-3-[[1-(dimethylamino)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-carboxylate (CID 177404459) is (6R,7R)-3-[[1-(dimethylamino)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-carboxylate.

What is the SMILES notation for (6R,7R)-3-[[1-(dimethylamino)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-carboxylate?

The canonical SMILES for (6R,7R)-3-[[1-(dimethylamino)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-carboxylate is CCN1CCN(C(=O)NC(C(=O)N[C@]2(NC=O)C(=O)N3C(C(=O)[O-])=C(CSc4cc[n+](N(C)C)cc4)CS[C@@H]32)c2ccccc2)C(=O)C1=O.

What is the InChIKey of (6R,7R)-3-[[1-(dimethylamino)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-carboxylate?

The InChIKey is JBKFCTDWDMXTOV-NJLJKATFSA-N. The full InChI is InChI=1S/C31H34N8O8S2/c1-4-36-14-15-38(26(43)25(36)42)30(47)33-22(19-8-6-5-7-9-19)24(41)34-31(32-18-40)28(46)39-23(27(44)45)20(17-49-29(31)39)16-48-21-10-12-37(13-11-21)35(2)3/h5-13,18,22,29H,4,14-17H2,1-3H3,(H3-,32,33,34,40,41,44,45,47)/t22?,29-,31-/m1/s1.

What are the key properties of (6R,7R)-3-[[1-(dimethylamino)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-carboxylate?

(6R,7R)-3-[[1-(dimethylamino)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-carboxylate has a molecular weight of 710.80 g/mol, XLogP of -2.12, 12 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7R)-3-[[1-(dimethylamino)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-carboxylate is sourced from PubChem (CID 177404459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).