N-[1-[[5-(3-anilinoprop-1-ynyl)-2-hydroxy-3-iodophenyl]methyl]piperidin-4-yl]-6-[[2-[(3S)-5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-6,7-dimethyl-3H-thieno[2,3-e][1,4]diazepin-3-yl]acetyl]amino]hexanamide

C46H52ClIN8O3S — CID 178034771

About N-[1-[[5-(3-anilinoprop-1-ynyl)-2-hydroxy-3-iodophenyl]methyl]piperidin-4-yl]-6-[[2-[(3S)-5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-6,7-dimethyl-3H-thieno[2,3-e][1,4]diazepin-3-yl]acetyl]amino]hexanamide

N-[1-[[5-(3-anilinoprop-1-ynyl)-2-hydroxy-3-iodophenyl]methyl]piperidin-4-yl]-6-[[2-[(3S)-5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-6,7-dimethyl-3H-thieno[2,3-e][1,4]diazepin-3-yl]acetyl]amino]hexanamide (PubChem CID 178034771) has the molecular formula C46H52ClIN8O3S and a molecular weight of 959.40 g/mol. Its IUPAC name is N-[1-[[5-(3-anilinoprop-1-ynyl)-2-hydroxy-3-iodophenyl]methyl]piperidin-4-yl]-6-[[2-[(3S)-5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-6,7-dimethyl-3H-thieno[2,3-e][1,4]diazepin-3-yl]acetyl]amino]hexanamide.

Molecular Properties

• Compound Name: N-[1-[[5-(3-anilinoprop-1-ynyl)-2-hydroxy-3-iodophenyl]methyl]piperidin-4-yl]-6-[[2-[(3S)-5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-6,7-dimethyl-3H-thieno[2,3-e][1,4]diazepin-3-yl]acetyl]amino]hexanamide
• PubChem CID: 178034771
• Molecular Formula: C46H52ClIN8O3S
• Molecular Weight: 959.40 g/mol
• Exact Mass: 958.26
• IUPAC Name: N-[1-[[5-(3-anilinoprop-1-ynyl)-2-hydroxy-3-iodophenyl]methyl]piperidin-4-yl]-6-[[2-[(3S)-5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-6,7-dimethyl-3H-thieno[2,3-e][1,4]diazepin-3-yl]acetyl]amino]hexanamide
• SMILES: [H]/N=C(\C)N1/C(=N/[H])[C@H](CC(=O)NCCCCCC(=O)NC2CCN(Cc3cc(C#CCNc4ccccc4)cc(I)c3O)CC2)N=C(c2ccc(Cl)cc2)c2c1sc(C)c2C
• InChI: InChI=1S/C46H52ClIN8O3S/c1-29-30(2)60-46-42(29)43(33-15-17-35(47)18-16-33)54-39(45(50)56(46)31(3)49)27-41(58)52-21-9-5-8-14-40(57)53-37-19-23-55(24-20-37)28-34-25-32(26-38(48)44(34)59)11-10-22-51-36-12-6-4-7-13-36/h4,6-7,12-13,15-18,25-26,37,39,49-51,59H,5,8-9,14,19-24,27-28H2,1-3H3,(H,52,58)(H,53,57)/b49-31+,50-45+/t39-/m0/s1
• InChIKey: MABMKDSRMNSWJL-NPSPEFBXSA-N
• XLogP: 8.64
• TPSA: 157.00 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	959.40
LogP ≤ 5	8.64
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', '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': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[1-[[5-(3-anilinoprop-1-ynyl)-2-hydroxy-3-iodophenyl]methyl]piperidin-4-yl]-6-[[2-[(3S)-5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-6,7-dimethyl-3H-thieno[2,3-e][1,4]diazepin-3-yl]acetyl]amino]hexanamide?

The IUPAC name of N-[1-[[5-(3-anilinoprop-1-ynyl)-2-hydroxy-3-iodophenyl]methyl]piperidin-4-yl]-6-[[2-[(3S)-5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-6,7-dimethyl-3H-thieno[2,3-e][1,4]diazepin-3-yl]acetyl]amino]hexanamide (CID 178034771) is N-[1-[[5-(3-anilinoprop-1-ynyl)-2-hydroxy-3-iodophenyl]methyl]piperidin-4-yl]-6-[[2-[(3S)-5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-6,7-dimethyl-3H-thieno[2,3-e][1,4]diazepin-3-yl]acetyl]amino]hexanamide.

What is the SMILES notation for N-[1-[[5-(3-anilinoprop-1-ynyl)-2-hydroxy-3-iodophenyl]methyl]piperidin-4-yl]-6-[[2-[(3S)-5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-6,7-dimethyl-3H-thieno[2,3-e][1,4]diazepin-3-yl]acetyl]amino]hexanamide?

The canonical SMILES for N-[1-[[5-(3-anilinoprop-1-ynyl)-2-hydroxy-3-iodophenyl]methyl]piperidin-4-yl]-6-[[2-[(3S)-5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-6,7-dimethyl-3H-thieno[2,3-e][1,4]diazepin-3-yl]acetyl]amino]hexanamide is [H]/N=C(\C)N1/C(=N/[H])[C@H](CC(=O)NCCCCCC(=O)NC2CCN(Cc3cc(C#CCNc4ccccc4)cc(I)c3O)CC2)N=C(c2ccc(Cl)cc2)c2c1sc(C)c2C.

What is the InChIKey of N-[1-[[5-(3-anilinoprop-1-ynyl)-2-hydroxy-3-iodophenyl]methyl]piperidin-4-yl]-6-[[2-[(3S)-5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-6,7-dimethyl-3H-thieno[2,3-e][1,4]diazepin-3-yl]acetyl]amino]hexanamide?

The InChIKey is MABMKDSRMNSWJL-NPSPEFBXSA-N. The full InChI is InChI=1S/C46H52ClIN8O3S/c1-29-30(2)60-46-42(29)43(33-15-17-35(47)18-16-33)54-39(45(50)56(46)31(3)49)27-41(58)52-21-9-5-8-14-40(57)53-37-19-23-55(24-20-37)28-34-25-32(26-38(48)44(34)59)11-10-22-51-36-12-6-4-7-13-36/h4,6-7,12-13,15-18,25-26,37,39,49-51,59H,5,8-9,14,19-24,27-28H2,1-3H3,(H,52,58)(H,53,57)/b49-31+,50-45+/t39-/m0/s1.

What are the key properties of N-[1-[[5-(3-anilinoprop-1-ynyl)-2-hydroxy-3-iodophenyl]methyl]piperidin-4-yl]-6-[[2-[(3S)-5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-6,7-dimethyl-3H-thieno[2,3-e][1,4]diazepin-3-yl]acetyl]amino]hexanamide?

N-[1-[[5-(3-anilinoprop-1-ynyl)-2-hydroxy-3-iodophenyl]methyl]piperidin-4-yl]-6-[[2-[(3S)-5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-6,7-dimethyl-3H-thieno[2,3-e][1,4]diazepin-3-yl]acetyl]amino]hexanamide has a molecular weight of 959.40 g/mol, XLogP of 8.64, 14 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[[5-(3-anilinoprop-1-ynyl)-2-hydroxy-3-iodophenyl]methyl]piperidin-4-yl]-6-[[2-[(3S)-5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-6,7-dimethyl-3H-thieno[2,3-e][1,4]diazepin-3-yl]acetyl]amino]hexanamide is sourced from PubChem (CID 178034771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).