(4-nitrophenyl)methyl (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[7-[3-[(4-nitrophenyl)methoxycarbonyl-[N'-[(4-nitrophenyl)methoxycarbonyl]carbamimidoyl]amino]propylsulfanyl]imidazo[5,1-b][1,3]thiazol-2-yl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

C42H39N9O14S2 — CID 91562436

About (4-nitrophenyl)methyl (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[7-[3-[(4-nitrophenyl)methoxycarbonyl-[N'-[(4-nitrophenyl)methoxycarbonyl]carbamimidoyl]amino]propylsulfanyl]imidazo[5,1-b][1,3]thiazol-2-yl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

(4-nitrophenyl)methyl (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[7-[3-[(4-nitrophenyl)methoxycarbonyl-[N'-[(4-nitrophenyl)methoxycarbonyl]carbamimidoyl]amino]propylsulfanyl]imidazo[5,1-b][1,3]thiazol-2-yl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (PubChem CID 91562436) has the molecular formula C42H39N9O14S2 and a molecular weight of 957.96 g/mol. Its IUPAC name is (4-nitrophenyl)methyl (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[7-[3-[(4-nitrophenyl)methoxycarbonyl-[N'-[(4-nitrophenyl)methoxycarbonyl]carbamimidoyl]amino]propylsulfanyl]imidazo[5,1-b][1,3]thiazol-2-yl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: (4-nitrophenyl)methyl (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[7-[3-[(4-nitrophenyl)methoxycarbonyl-[N'-[(4-nitrophenyl)methoxycarbonyl]carbamimidoyl]amino]propylsulfanyl]imidazo[5,1-b][1,3]thiazol-2-yl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
• PubChem CID: 91562436
• Molecular Formula: C42H39N9O14S2
• Molecular Weight: 957.96 g/mol
• Exact Mass: 957.21
• IUPAC Name: (4-nitrophenyl)methyl (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[7-[3-[(4-nitrophenyl)methoxycarbonyl-[N'-[(4-nitrophenyl)methoxycarbonyl]carbamimidoyl]amino]propylsulfanyl]imidazo[5,1-b][1,3]thiazol-2-yl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
• SMILES: C[C@@H](O)[C@H]1C(=O)N2C(C(=O)OCc3ccc([N+](=O)[O-])cc3)=C(c3cn4cnc(SCCCN(C(=O)OCc5ccc([N+](=O)[O-])cc5)C(N)=NC(=O)OCc5ccc([N+](=O)[O-])cc5)c4s3)[C@H](C)[C@H]12
• InChI: InChI=1S/C42H39N9O14S2/c1-23-32(35(48-34(23)33(24(2)52)37(48)53)39(54)63-19-25-4-10-28(11-5-25)49(57)58)31-18-46-22-44-36(38(46)67-31)66-17-3-16-47(42(56)65-21-27-8-14-30(15-9-27)51(61)62)40(43)45-41(55)64-20-26-6-12-29(13-7-26)50(59)60/h4-15,18,22-24,33-34,52H,3,16-17,19-21H2,1-2H3,(H2,43,45,55)/t23-,24+,33+,34+/m0/s1
• InChIKey: VRUSMJPIUIDUEW-YRGAUTQOSA-N
• XLogP: 6.20
• TPSA: 307.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 18
• Rotatable Bonds: 17
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	957.96
LogP ≤ 5	6.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[7-[3-[(4-nitrophenyl)methoxycarbonyl-[N'-[(4-nitrophenyl)methoxycarbonyl]carbamimidoyl]amino]propylsulfanyl]imidazo[5,1-b][1,3]thiazol-2-yl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

The IUPAC name of (4-nitrophenyl)methyl (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[7-[3-[(4-nitrophenyl)methoxycarbonyl-[N'-[(4-nitrophenyl)methoxycarbonyl]carbamimidoyl]amino]propylsulfanyl]imidazo[5,1-b][1,3]thiazol-2-yl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (CID 91562436) is (4-nitrophenyl)methyl (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[7-[3-[(4-nitrophenyl)methoxycarbonyl-[N'-[(4-nitrophenyl)methoxycarbonyl]carbamimidoyl]amino]propylsulfanyl]imidazo[5,1-b][1,3]thiazol-2-yl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

What is the SMILES notation for (4-nitrophenyl)methyl (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[7-[3-[(4-nitrophenyl)methoxycarbonyl-[N'-[(4-nitrophenyl)methoxycarbonyl]carbamimidoyl]amino]propylsulfanyl]imidazo[5,1-b][1,3]thiazol-2-yl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

The canonical SMILES for (4-nitrophenyl)methyl (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[7-[3-[(4-nitrophenyl)methoxycarbonyl-[N'-[(4-nitrophenyl)methoxycarbonyl]carbamimidoyl]amino]propylsulfanyl]imidazo[5,1-b][1,3]thiazol-2-yl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is C[C@@H](O)[C@H]1C(=O)N2C(C(=O)OCc3ccc([N+](=O)[O-])cc3)=C(c3cn4cnc(SCCCN(C(=O)OCc5ccc([N+](=O)[O-])cc5)C(N)=NC(=O)OCc5ccc([N+](=O)[O-])cc5)c4s3)[C@H](C)[C@H]12.

What is the InChIKey of (4-nitrophenyl)methyl (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[7-[3-[(4-nitrophenyl)methoxycarbonyl-[N'-[(4-nitrophenyl)methoxycarbonyl]carbamimidoyl]amino]propylsulfanyl]imidazo[5,1-b][1,3]thiazol-2-yl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

The InChIKey is VRUSMJPIUIDUEW-YRGAUTQOSA-N. The full InChI is InChI=1S/C42H39N9O14S2/c1-23-32(35(48-34(23)33(24(2)52)37(48)53)39(54)63-19-25-4-10-28(11-5-25)49(57)58)31-18-46-22-44-36(38(46)67-31)66-17-3-16-47(42(56)65-21-27-8-14-30(15-9-27)51(61)62)40(43)45-41(55)64-20-26-6-12-29(13-7-26)50(59)60/h4-15,18,22-24,33-34,52H,3,16-17,19-21H2,1-2H3,(H2,43,45,55)/t23-,24+,33+,34+/m0/s1.

What are the key properties of (4-nitrophenyl)methyl (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[7-[3-[(4-nitrophenyl)methoxycarbonyl-[N'-[(4-nitrophenyl)methoxycarbonyl]carbamimidoyl]amino]propylsulfanyl]imidazo[5,1-b][1,3]thiazol-2-yl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

(4-nitrophenyl)methyl (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[7-[3-[(4-nitrophenyl)methoxycarbonyl-[N'-[(4-nitrophenyl)methoxycarbonyl]carbamimidoyl]amino]propylsulfanyl]imidazo[5,1-b][1,3]thiazol-2-yl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate has a molecular weight of 957.96 g/mol, XLogP of 6.20, 17 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (4-nitrophenyl)methyl (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[7-[3-[(4-nitrophenyl)methoxycarbonyl-[N'-[(4-nitrophenyl)methoxycarbonyl]carbamimidoyl]amino]propylsulfanyl]imidazo[5,1-b][1,3]thiazol-2-yl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is sourced from PubChem (CID 91562436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).