(3R,5R,6R)-6-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-phenylacetyl]amino]-3-[3-[(4-nitrophenyl)methylideneamino]-2-oxoimidazolidin-1-yl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid

C31H31N9O10S — CID 54319029

About (3R,5R,6R)-6-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-phenylacetyl]amino]-3-[3-[(4-nitrophenyl)methylideneamino]-2-oxoimidazolidin-1-yl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid

(3R,5R,6R)-6-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-phenylacetyl]amino]-3-[3-[(4-nitrophenyl)methylideneamino]-2-oxoimidazolidin-1-yl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid (PubChem CID 54319029) has the molecular formula C31H31N9O10S and a molecular weight of 721.71 g/mol. Its IUPAC name is (3R,5R,6R)-6-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-phenylacetyl]amino]-3-[3-[(4-nitrophenyl)methylideneamino]-2-oxoimidazolidin-1-yl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid.

Molecular Properties

• Compound Name: (3R,5R,6R)-6-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-phenylacetyl]amino]-3-[3-[(4-nitrophenyl)methylideneamino]-2-oxoimidazolidin-1-yl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid
• PubChem CID: 54319029
• Molecular Formula: C31H31N9O10S
• Molecular Weight: 721.71 g/mol
• Exact Mass: 721.19
• IUPAC Name: (3R,5R,6R)-6-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-phenylacetyl]amino]-3-[3-[(4-nitrophenyl)methylideneamino]-2-oxoimidazolidin-1-yl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid
• SMILES: CCN1CCN(C(=O)NC(C(=O)N[C@@H]2C(=O)N3C[C@@](C(=O)O)(N4CCN(N=Cc5ccc([N+](=O)[O-])cc5)C4=O)S[C@H]23)c2ccccc2)C(=O)C1=O
• InChI: InChI=1S/C31H31N9O10S/c1-2-35-12-13-36(26(44)25(35)43)29(47)34-21(19-6-4-3-5-7-19)23(41)33-22-24(42)37-17-31(28(45)46,51-27(22)37)38-14-15-39(30(38)48)32-16-18-8-10-20(11-9-18)40(49)50/h3-11,16,21-22,27H,2,12-15,17H2,1H3,(H,33,41)(H,34,47)(H,45,46)/t21?,22-,27-,31-/m1/s1
• InChIKey: SQHJNWFWYSHACQ-AGDYYQGASA-N
• XLogP: -0.01
• TPSA: 235.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	721.71
LogP ≤ 5	-0.01
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R,5R,6R)-6-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-phenylacetyl]amino]-3-[3-[(4-nitrophenyl)methylideneamino]-2-oxoimidazolidin-1-yl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid?

The IUPAC name of (3R,5R,6R)-6-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-phenylacetyl]amino]-3-[3-[(4-nitrophenyl)methylideneamino]-2-oxoimidazolidin-1-yl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid (CID 54319029) is (3R,5R,6R)-6-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-phenylacetyl]amino]-3-[3-[(4-nitrophenyl)methylideneamino]-2-oxoimidazolidin-1-yl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid.

What is the SMILES notation for (3R,5R,6R)-6-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-phenylacetyl]amino]-3-[3-[(4-nitrophenyl)methylideneamino]-2-oxoimidazolidin-1-yl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid?

The canonical SMILES for (3R,5R,6R)-6-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-phenylacetyl]amino]-3-[3-[(4-nitrophenyl)methylideneamino]-2-oxoimidazolidin-1-yl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid is CCN1CCN(C(=O)NC(C(=O)N[C@@H]2C(=O)N3C[C@@](C(=O)O)(N4CCN(N=Cc5ccc([N+](=O)[O-])cc5)C4=O)S[C@H]23)c2ccccc2)C(=O)C1=O.

What is the InChIKey of (3R,5R,6R)-6-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-phenylacetyl]amino]-3-[3-[(4-nitrophenyl)methylideneamino]-2-oxoimidazolidin-1-yl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid?

The InChIKey is SQHJNWFWYSHACQ-AGDYYQGASA-N. The full InChI is InChI=1S/C31H31N9O10S/c1-2-35-12-13-36(26(44)25(35)43)29(47)34-21(19-6-4-3-5-7-19)23(41)33-22-24(42)37-17-31(28(45)46,51-27(22)37)38-14-15-39(30(38)48)32-16-18-8-10-20(11-9-18)40(49)50/h3-11,16,21-22,27H,2,12-15,17H2,1H3,(H,33,41)(H,34,47)(H,45,46)/t21?,22-,27-,31-/m1/s1.

What are the key properties of (3R,5R,6R)-6-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-phenylacetyl]amino]-3-[3-[(4-nitrophenyl)methylideneamino]-2-oxoimidazolidin-1-yl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid?

(3R,5R,6R)-6-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-phenylacetyl]amino]-3-[3-[(4-nitrophenyl)methylideneamino]-2-oxoimidazolidin-1-yl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid has a molecular weight of 721.71 g/mol, XLogP of -0.01, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,5R,6R)-6-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-phenylacetyl]amino]-3-[3-[(4-nitrophenyl)methylideneamino]-2-oxoimidazolidin-1-yl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid is sourced from PubChem (CID 54319029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).