(4-methoxyphenyl)methyl 3-[[4-[5-[(Z)-4-(cyanoamino)-4-oxobut-2-en-2-yl]-1H-pyrrol-3-yl]pyridin-1-ium-1-yl]methyl]-7-[[(2E)-2-ethoxyimino-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C40H44N7O9S+ — CID 91470948

About (4-methoxyphenyl)methyl 3-[[4-[5-[(Z)-4-(cyanoamino)-4-oxobut-2-en-2-yl]-1H-pyrrol-3-yl]pyridin-1-ium-1-yl]methyl]-7-[[(2E)-2-ethoxyimino-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

(4-methoxyphenyl)methyl 3-[[4-[5-[(Z)-4-(cyanoamino)-4-oxobut-2-en-2-yl]-1H-pyrrol-3-yl]pyridin-1-ium-1-yl]methyl]-7-[[(2E)-2-ethoxyimino-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 91470948) has the molecular formula C40H44N7O9S+ and a molecular weight of 798.90 g/mol. Its IUPAC name is (4-methoxyphenyl)methyl 3-[[4-[5-[(Z)-4-(cyanoamino)-4-oxobut-2-en-2-yl]-1H-pyrrol-3-yl]pyridin-1-ium-1-yl]methyl]-7-[[(2E)-2-ethoxyimino-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: (4-methoxyphenyl)methyl 3-[[4-[5-[(Z)-4-(cyanoamino)-4-oxobut-2-en-2-yl]-1H-pyrrol-3-yl]pyridin-1-ium-1-yl]methyl]-7-[[(2E)-2-ethoxyimino-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 91470948
• Molecular Formula: C40H44N7O9S+
• Molecular Weight: 798.90 g/mol
• Exact Mass: 798.29
• IUPAC Name: (4-methoxyphenyl)methyl 3-[[4-[5-[(Z)-4-(cyanoamino)-4-oxobut-2-en-2-yl]-1H-pyrrol-3-yl]pyridin-1-ium-1-yl]methyl]-7-[[(2E)-2-ethoxyimino-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: CCO/N=C(\CC(=O)OC(C)(C)C)C(=O)NC1C(=O)N2C(C(=O)OCc3ccc(OC)cc3)=C(C[n+]3ccc(-c4c[nH]c(/C(C)=C\C(=O)NC#N)c4)cc3)CSC12
• InChI: InChI=1S/C40H43N7O9S/c1-7-55-45-31(18-33(49)56-40(3,4)5)36(50)44-34-37(51)47-35(39(52)54-21-25-8-10-29(53-6)11-9-25)28(22-57-38(34)47)20-46-14-12-26(13-15-46)27-17-30(42-19-27)24(2)16-32(48)43-23-41/h8-17,19,34,38H,7,18,20-22H2,1-6H3,(H2,43,44,48,50)/p+1/b24-16-,45-31+
• InChIKey: CZQIJBWYBAIJRM-SGNSYNKVSA-O
• XLogP: 3.50
• TPSA: 205.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	798.90
LogP ≤ 5	3.50
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl)methyl 3-[[4-[5-[(Z)-4-(cyanoamino)-4-oxobut-2-en-2-yl]-1H-pyrrol-3-yl]pyridin-1-ium-1-yl]methyl]-7-[[(2E)-2-ethoxyimino-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of (4-methoxyphenyl)methyl 3-[[4-[5-[(Z)-4-(cyanoamino)-4-oxobut-2-en-2-yl]-1H-pyrrol-3-yl]pyridin-1-ium-1-yl]methyl]-7-[[(2E)-2-ethoxyimino-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 91470948) is (4-methoxyphenyl)methyl 3-[[4-[5-[(Z)-4-(cyanoamino)-4-oxobut-2-en-2-yl]-1H-pyrrol-3-yl]pyridin-1-ium-1-yl]methyl]-7-[[(2E)-2-ethoxyimino-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

What is the SMILES notation for (4-methoxyphenyl)methyl 3-[[4-[5-[(Z)-4-(cyanoamino)-4-oxobut-2-en-2-yl]-1H-pyrrol-3-yl]pyridin-1-ium-1-yl]methyl]-7-[[(2E)-2-ethoxyimino-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for (4-methoxyphenyl)methyl 3-[[4-[5-[(Z)-4-(cyanoamino)-4-oxobut-2-en-2-yl]-1H-pyrrol-3-yl]pyridin-1-ium-1-yl]methyl]-7-[[(2E)-2-ethoxyimino-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is CCO/N=C(\CC(=O)OC(C)(C)C)C(=O)NC1C(=O)N2C(C(=O)OCc3ccc(OC)cc3)=C(C[n+]3ccc(-c4c[nH]c(/C(C)=C\C(=O)NC#N)c4)cc3)CSC12.

What is the InChIKey of (4-methoxyphenyl)methyl 3-[[4-[5-[(Z)-4-(cyanoamino)-4-oxobut-2-en-2-yl]-1H-pyrrol-3-yl]pyridin-1-ium-1-yl]methyl]-7-[[(2E)-2-ethoxyimino-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is CZQIJBWYBAIJRM-SGNSYNKVSA-O. The full InChI is InChI=1S/C40H43N7O9S/c1-7-55-45-31(18-33(49)56-40(3,4)5)36(50)44-34-37(51)47-35(39(52)54-21-25-8-10-29(53-6)11-9-25)28(22-57-38(34)47)20-46-14-12-26(13-15-46)27-17-30(42-19-27)24(2)16-32(48)43-23-41/h8-17,19,34,38H,7,18,20-22H2,1-6H3,(H2,43,44,48,50)/p+1/b24-16-,45-31+.

What are the key properties of (4-methoxyphenyl)methyl 3-[[4-[5-[(Z)-4-(cyanoamino)-4-oxobut-2-en-2-yl]-1H-pyrrol-3-yl]pyridin-1-ium-1-yl]methyl]-7-[[(2E)-2-ethoxyimino-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

(4-methoxyphenyl)methyl 3-[[4-[5-[(Z)-4-(cyanoamino)-4-oxobut-2-en-2-yl]-1H-pyrrol-3-yl]pyridin-1-ium-1-yl]methyl]-7-[[(2E)-2-ethoxyimino-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 798.90 g/mol, XLogP of 3.50, 15 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (4-methoxyphenyl)methyl 3-[[4-[5-[(Z)-4-(cyanoamino)-4-oxobut-2-en-2-yl]-1H-pyrrol-3-yl]pyridin-1-ium-1-yl]methyl]-7-[[(2E)-2-ethoxyimino-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 91470948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).