2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[2-[3-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]-6'-methyl-4-oxospiro[5H-1,3,5-benzothiadiazepine-2,7'-pyrazolo[1,5-b][1,2,4]triazole]-2'-yl]propyl]propanamide;phenyl N-[2-[1-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]propanoylamino]propan-2-yl]-6-methyl-7-(2-nitrophenyl)sulfanylpyrazolo[1,5-b][1,2,4]triazol-7-yl]-N-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]carbamate

C98H130N18O13S4 — CID 91157955

About 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[2-[3-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]-6'-methyl-4-oxospiro[5H-1,3,5-benzothiadiazepine-2,7'-pyrazolo[1,5-b][1,2,4]triazole]-2'-yl]propyl]propanamide;phenyl N-[2-[1-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]propanoylamino]propan-2-yl]-6-methyl-7-(2-nitrophenyl)sulfanylpyrazolo[1,5-b][1,2,4]triazol-7-yl]-N-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]carbamate

2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[2-[3-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]-6'-methyl-4-oxospiro[5H-1,3,5-benzothiadiazepine-2,7'-pyrazolo[1,5-b][1,2,4]triazole]-2'-yl]propyl]propanamide;phenyl N-[2-[1-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]propanoylamino]propan-2-yl]-6-methyl-7-(2-nitrophenyl)sulfanylpyrazolo[1,5-b][1,2,4]triazol-7-yl]-N-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]carbamate (PubChem CID 91157955) has the molecular formula C98H130N18O13S4 and a molecular weight of 1896.50 g/mol. Its IUPAC name is 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[2-[3-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]-6'-methyl-4-oxospiro[5H-1,3,5-benzothiadiazepine-2,7'-pyrazolo[1,5-b][1,2,4]triazole]-2'-yl]propyl]propanamide;phenyl N-[2-[1-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]propanoylamino]propan-2-yl]-6-methyl-7-(2-nitrophenyl)sulfanylpyrazolo[1,5-b][1,2,4]triazol-7-yl]-N-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]carbamate.

Molecular Properties

• Compound Name: 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[2-[3-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]-6'-methyl-4-oxospiro[5H-1,3,5-benzothiadiazepine-2,7'-pyrazolo[1,5-b][1,2,4]triazole]-2'-yl]propyl]propanamide;phenyl N-[2-[1-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]propanoylamino]propan-2-yl]-6-methyl-7-(2-nitrophenyl)sulfanylpyrazolo[1,5-b][1,2,4]triazol-7-yl]-N-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]carbamate
• PubChem CID: 91157955
• Molecular Formula: C98H130N18O13S4
• Molecular Weight: 1896.50 g/mol
• Exact Mass: 1894.89
• IUPAC Name: 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[2-[3-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]-6'-methyl-4-oxospiro[5H-1,3,5-benzothiadiazepine-2,7'-pyrazolo[1,5-b][1,2,4]triazole]-2'-yl]propyl]propanamide;phenyl N-[2-[1-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]propanoylamino]propan-2-yl]-6-methyl-7-(2-nitrophenyl)sulfanylpyrazolo[1,5-b][1,2,4]triazol-7-yl]-N-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]carbamate
• SMILES: CCN(CCNS(C)(=O)=O)c1ccc(N(C(=O)Oc2ccccc2)C2(Sc3ccccc3[N+](=O)[O-])C(C)=Nn3nc(C(C)CNC(=O)C(C)Oc4ccc(C(C)(C)CC)cc4C(C)(C)CC)nc32)c(C)c1.CCN(CCNS(C)(=O)=O)c1ccc(N2C(=O)Nc3ccccc3SC23C(C)=Nn2nc(C(C)CNC(=O)C(C)Oc4ccc(C(C)(C)CC)cc4C(C)(C)CC)nc23)c(C)c1
• InChI: InChI=1S/C52H67N9O8S2.C46H63N9O5S2/c1-13-50(8,9)38-25-28-44(41(32-38)51(10,11)14-2)68-36(6)47(62)53-33-35(5)46-55-48-52(37(7)56-60(48)57-46,70-45-24-20-19-23-43(45)61(64)65)59(49(63)69-40-21-17-16-18-22-40)42-27-26-39(31-34(42)4)58(15-3)30-29-54-71(12,66)67;1-13-44(8,9)33-20-23-38(35(27-33)45(10,11)14-2)60-31(6)41(56)47-28-30(5)40-50-42-46(32(7)51-55(42)52-40)54(43(57)49-36-18-16-17-19-39(36)61-46)37-22-21-34(26-29(37)4)53(15-3)25-24-48-62(12,58)59/h16-28,31-32,35-36,54H,13-15,29-30,33H2,1-12H3,(H,53,62);16-23,26-27,30-31,48H,13-15,24-25,28H2,1-12H3,(H,47,56)(H,49,57)
• InChIKey: NZZACDJBGCNQGG-UHFFFAOYSA-N
• XLogP: 18.08
• TPSA: 366.64 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 25
• Rotatable Bonds: 39
• Heavy Atoms: 133
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1896.50
LogP ≤ 5	18.08
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[2-[3-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]-6'-methyl-4-oxospiro[5H-1,3,5-benzothiadiazepine-2,7'-pyrazolo[1,5-b][1,2,4]triazole]-2'-yl]propyl]propanamide;phenyl N-[2-[1-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]propanoylamino]propan-2-yl]-6-methyl-7-(2-nitrophenyl)sulfanylpyrazolo[1,5-b][1,2,4]triazol-7-yl]-N-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]carbamate?

The IUPAC name of 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[2-[3-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]-6'-methyl-4-oxospiro[5H-1,3,5-benzothiadiazepine-2,7'-pyrazolo[1,5-b][1,2,4]triazole]-2'-yl]propyl]propanamide;phenyl N-[2-[1-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]propanoylamino]propan-2-yl]-6-methyl-7-(2-nitrophenyl)sulfanylpyrazolo[1,5-b][1,2,4]triazol-7-yl]-N-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]carbamate (CID 91157955) is 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[2-[3-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]-6'-methyl-4-oxospiro[5H-1,3,5-benzothiadiazepine-2,7'-pyrazolo[1,5-b][1,2,4]triazole]-2'-yl]propyl]propanamide;phenyl N-[2-[1-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]propanoylamino]propan-2-yl]-6-methyl-7-(2-nitrophenyl)sulfanylpyrazolo[1,5-b][1,2,4]triazol-7-yl]-N-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]carbamate.

What is the SMILES notation for 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[2-[3-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]-6'-methyl-4-oxospiro[5H-1,3,5-benzothiadiazepine-2,7'-pyrazolo[1,5-b][1,2,4]triazole]-2'-yl]propyl]propanamide;phenyl N-[2-[1-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]propanoylamino]propan-2-yl]-6-methyl-7-(2-nitrophenyl)sulfanylpyrazolo[1,5-b][1,2,4]triazol-7-yl]-N-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]carbamate?

The canonical SMILES for 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[2-[3-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]-6'-methyl-4-oxospiro[5H-1,3,5-benzothiadiazepine-2,7'-pyrazolo[1,5-b][1,2,4]triazole]-2'-yl]propyl]propanamide;phenyl N-[2-[1-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]propanoylamino]propan-2-yl]-6-methyl-7-(2-nitrophenyl)sulfanylpyrazolo[1,5-b][1,2,4]triazol-7-yl]-N-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]carbamate is CCN(CCNS(C)(=O)=O)c1ccc(N(C(=O)Oc2ccccc2)C2(Sc3ccccc3[N+](=O)[O-])C(C)=Nn3nc(C(C)CNC(=O)C(C)Oc4ccc(C(C)(C)CC)cc4C(C)(C)CC)nc32)c(C)c1.CCN(CCNS(C)(=O)=O)c1ccc(N2C(=O)Nc3ccccc3SC23C(C)=Nn2nc(C(C)CNC(=O)C(C)Oc4ccc(C(C)(C)CC)cc4C(C)(C)CC)nc23)c(C)c1.

What is the InChIKey of 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[2-[3-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]-6'-methyl-4-oxospiro[5H-1,3,5-benzothiadiazepine-2,7'-pyrazolo[1,5-b][1,2,4]triazole]-2'-yl]propyl]propanamide;phenyl N-[2-[1-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]propanoylamino]propan-2-yl]-6-methyl-7-(2-nitrophenyl)sulfanylpyrazolo[1,5-b][1,2,4]triazol-7-yl]-N-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]carbamate?

The InChIKey is NZZACDJBGCNQGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H67N9O8S2.C46H63N9O5S2/c1-13-50(8,9)38-25-28-44(41(32-38)51(10,11)14-2)68-36(6)47(62)53-33-35(5)46-55-48-52(37(7)56-60(48)57-46,70-45-24-20-19-23-43(45)61(64)65)59(49(63)69-40-21-17-16-18-22-40)42-27-26-39(31-34(42)4)58(15-3)30-29-54-71(12,66)67;1-13-44(8,9)33-20-23-38(35(27-33)45(10,11)14-2)60-31(6)41(56)47-28-30(5)40-50-42-46(32(7)51-55(42)52-40)54(43(57)49-36-18-16-17-19-39(36)61-46)37-22-21-34(26-29(37)4)53(15-3)25-24-48-62(12,58)59/h16-28,31-32,35-36,54H,13-15,29-30,33H2,1-12H3,(H,53,62);16-23,26-27,30-31,48H,13-15,24-25,28H2,1-12H3,(H,47,56)(H,49,57).

What are the key properties of 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[2-[3-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]-6'-methyl-4-oxospiro[5H-1,3,5-benzothiadiazepine-2,7'-pyrazolo[1,5-b][1,2,4]triazole]-2'-yl]propyl]propanamide;phenyl N-[2-[1-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]propanoylamino]propan-2-yl]-6-methyl-7-(2-nitrophenyl)sulfanylpyrazolo[1,5-b][1,2,4]triazol-7-yl]-N-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]carbamate?

2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[2-[3-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]-6'-methyl-4-oxospiro[5H-1,3,5-benzothiadiazepine-2,7'-pyrazolo[1,5-b][1,2,4]triazole]-2'-yl]propyl]propanamide;phenyl N-[2-[1-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]propanoylamino]propan-2-yl]-6-methyl-7-(2-nitrophenyl)sulfanylpyrazolo[1,5-b][1,2,4]triazol-7-yl]-N-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]carbamate has a molecular weight of 1896.50 g/mol, XLogP of 18.08, 39 rotatable bonds, 5 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[2-[3-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]-6'-methyl-4-oxospiro[5H-1,3,5-benzothiadiazepine-2,7'-pyrazolo[1,5-b][1,2,4]triazole]-2'-yl]propyl]propanamide;phenyl N-[2-[1-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]propanoylamino]propan-2-yl]-6-methyl-7-(2-nitrophenyl)sulfanylpyrazolo[1,5-b][1,2,4]triazol-7-yl]-N-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]carbamate is sourced from PubChem (CID 91157955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).