ethyl 4-[(3S)-3-[3-[[(Z)-2-benzamido-3-(4-nitrophenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate

C35H28N4O8S — CID 99679842

About ethyl 4-[(3S)-3-[3-[[(Z)-2-benzamido-3-(4-nitrophenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate

ethyl 4-[(3S)-3-[3-[[(Z)-2-benzamido-3-(4-nitrophenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate (PubChem CID 99679842) has the molecular formula C35H28N4O8S and a molecular weight of 664.70 g/mol. Its IUPAC name is ethyl 4-[(3S)-3-[3-[[(Z)-2-benzamido-3-(4-nitrophenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate.

Molecular Properties

• Compound Name: ethyl 4-[(3S)-3-[3-[[(Z)-2-benzamido-3-(4-nitrophenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate
• PubChem CID: 99679842
• Molecular Formula: C35H28N4O8S
• Molecular Weight: 664.70 g/mol
• Exact Mass: 664.16
• IUPAC Name: ethyl 4-[(3S)-3-[3-[[(Z)-2-benzamido-3-(4-nitrophenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate
• SMILES: CCOC(=O)c1ccc(N2C(=O)C[C@H](Sc3cccc(NC(=O)/C(=C/c4ccc([N+](=O)[O-])cc4)NC(=O)c4ccccc4)c3)C2=O)cc1
• InChI: InChI=1S/C35H28N4O8S/c1-2-47-35(44)24-13-17-26(18-14-24)38-31(40)21-30(34(38)43)48-28-10-6-9-25(20-28)36-33(42)29(37-32(41)23-7-4-3-5-8-23)19-22-11-15-27(16-12-22)39(45)46/h3-20,30H,2,21H2,1H3,(H,36,42)(H,37,41)/b29-19-/t30-/m0/s1
• InChIKey: POEHSGDNAQLDHB-LVBXYETJSA-N
• XLogP: 5.61
• TPSA: 165.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	664.70
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(3S)-3-[3-[[(Z)-2-benzamido-3-(4-nitrophenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate?

The IUPAC name of ethyl 4-[(3S)-3-[3-[[(Z)-2-benzamido-3-(4-nitrophenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate (CID 99679842) is ethyl 4-[(3S)-3-[3-[[(Z)-2-benzamido-3-(4-nitrophenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate.

What is the SMILES notation for ethyl 4-[(3S)-3-[3-[[(Z)-2-benzamido-3-(4-nitrophenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate?

The canonical SMILES for ethyl 4-[(3S)-3-[3-[[(Z)-2-benzamido-3-(4-nitrophenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate is CCOC(=O)c1ccc(N2C(=O)C[C@H](Sc3cccc(NC(=O)/C(=C/c4ccc([N+](=O)[O-])cc4)NC(=O)c4ccccc4)c3)C2=O)cc1.

What is the InChIKey of ethyl 4-[(3S)-3-[3-[[(Z)-2-benzamido-3-(4-nitrophenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate?

The InChIKey is POEHSGDNAQLDHB-LVBXYETJSA-N. The full InChI is InChI=1S/C35H28N4O8S/c1-2-47-35(44)24-13-17-26(18-14-24)38-31(40)21-30(34(38)43)48-28-10-6-9-25(20-28)36-33(42)29(37-32(41)23-7-4-3-5-8-23)19-22-11-15-27(16-12-22)39(45)46/h3-20,30H,2,21H2,1H3,(H,36,42)(H,37,41)/b29-19-/t30-/m0/s1.

What are the key properties of ethyl 4-[(3S)-3-[3-[[(Z)-2-benzamido-3-(4-nitrophenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate?

ethyl 4-[(3S)-3-[3-[[(Z)-2-benzamido-3-(4-nitrophenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate has a molecular weight of 664.70 g/mol, XLogP of 5.61, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[(3S)-3-[3-[[(Z)-2-benzamido-3-(4-nitrophenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate is sourced from PubChem (CID 99679842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).