ethyl 2-[5-[(2S)-3-(4-nitrophenyl)-2-[[4-[N,N,N'-tris[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]phenyl]methylamino]propanoyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]acetate

C43H55N5O11S — CID 70248219

About ethyl 2-[5-[(2S)-3-(4-nitrophenyl)-2-[[4-[N,N,N'-tris[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]phenyl]methylamino]propanoyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]acetate

ethyl 2-[5-[(2S)-3-(4-nitrophenyl)-2-[[4-[N,N,N'-tris[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]phenyl]methylamino]propanoyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]acetate (PubChem CID 70248219) has the molecular formula C43H55N5O11S and a molecular weight of 850.00 g/mol. Its IUPAC name is ethyl 2-[5-[(2S)-3-(4-nitrophenyl)-2-[[4-[N,N,N'-tris[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]phenyl]methylamino]propanoyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[5-[(2S)-3-(4-nitrophenyl)-2-[[4-[N,N,N'-tris[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]phenyl]methylamino]propanoyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]acetate
• PubChem CID: 70248219
• Molecular Formula: C43H55N5O11S
• Molecular Weight: 850.00 g/mol
• Exact Mass: 849.36
• IUPAC Name: ethyl 2-[5-[(2S)-3-(4-nitrophenyl)-2-[[4-[N,N,N'-tris[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]phenyl]methylamino]propanoyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]acetate
• SMILES: CCOC(=O)Cc1cc2c(s1)CCN(C(=O)[C@H](Cc1ccc([N+](=O)[O-])cc1)NCc1ccc(C(=NC(=O)OC(C)(C)C)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)cc1)C2
• InChI: InChI=1S/C43H55N5O11S/c1-11-56-35(49)24-32-23-30-26-46(21-20-34(30)60-32)37(50)33(22-27-14-18-31(19-15-27)48(54)55)44-25-28-12-16-29(17-13-28)36(45-38(51)57-41(2,3)4)47(39(52)58-42(5,6)7)40(53)59-43(8,9)10/h12-19,23,33,44H,11,20-22,24-26H2,1-10H3/t33-/m0/s1
• InChIKey: JKCVGARCJDNHKF-XIFFEERXSA-N
• XLogP: 7.90
• TPSA: 196.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	850.00
LogP ≤ 5	7.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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 ethyl 2-[5-[(2S)-3-(4-nitrophenyl)-2-[[4-[N,N,N'-tris[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]phenyl]methylamino]propanoyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]acetate?

The IUPAC name of ethyl 2-[5-[(2S)-3-(4-nitrophenyl)-2-[[4-[N,N,N'-tris[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]phenyl]methylamino]propanoyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]acetate (CID 70248219) is ethyl 2-[5-[(2S)-3-(4-nitrophenyl)-2-[[4-[N,N,N'-tris[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]phenyl]methylamino]propanoyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]acetate.

What is the SMILES notation for ethyl 2-[5-[(2S)-3-(4-nitrophenyl)-2-[[4-[N,N,N'-tris[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]phenyl]methylamino]propanoyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]acetate?

The canonical SMILES for ethyl 2-[5-[(2S)-3-(4-nitrophenyl)-2-[[4-[N,N,N'-tris[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]phenyl]methylamino]propanoyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]acetate is CCOC(=O)Cc1cc2c(s1)CCN(C(=O)[C@H](Cc1ccc([N+](=O)[O-])cc1)NCc1ccc(C(=NC(=O)OC(C)(C)C)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)cc1)C2.

What is the InChIKey of ethyl 2-[5-[(2S)-3-(4-nitrophenyl)-2-[[4-[N,N,N'-tris[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]phenyl]methylamino]propanoyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]acetate?

The InChIKey is JKCVGARCJDNHKF-XIFFEERXSA-N. The full InChI is InChI=1S/C43H55N5O11S/c1-11-56-35(49)24-32-23-30-26-46(21-20-34(30)60-32)37(50)33(22-27-14-18-31(19-15-27)48(54)55)44-25-28-12-16-29(17-13-28)36(45-38(51)57-41(2,3)4)47(39(52)58-42(5,6)7)40(53)59-43(8,9)10/h12-19,23,33,44H,11,20-22,24-26H2,1-10H3/t33-/m0/s1.

What are the key properties of ethyl 2-[5-[(2S)-3-(4-nitrophenyl)-2-[[4-[N,N,N'-tris[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]phenyl]methylamino]propanoyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]acetate?

ethyl 2-[5-[(2S)-3-(4-nitrophenyl)-2-[[4-[N,N,N'-tris[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]phenyl]methylamino]propanoyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]acetate has a molecular weight of 850.00 g/mol, XLogP of 7.90, 11 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[5-[(2S)-3-(4-nitrophenyl)-2-[[4-[N,N,N'-tris[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]phenyl]methylamino]propanoyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]acetate is sourced from PubChem (CID 70248219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).