(2,6-dimethylcyclohexyl) 5-(diethylcarbamoyloxy)-2-[5-[2-(2,4-dimethylphenoxy)butanoylamino]-2-methoxyphenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;(2,4,6-trimethylcyclohexyl) 5-[bis(prop-2-enyl)carbamoyloxy]-2-[5-(dodecylsulfonylamino)-2-methoxyphenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;(2,4,6-trimethylcyclohexyl) 2-[2-butan-2-yloxy-5-(methanesulfonamido)phenyl]-5-(diphenylcarbamoyloxy)-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;(2,4,6-trimethylcyclohexyl) 5-[(cyclopropylideneamino)-[(Z)-propylideneamino]carbamoyl]oxy-6-isocyano-2-[5-(methanesulfonamido)-2-methoxyphenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate

C152H190N26O28S3 — CID 54253008

About (2,6-dimethylcyclohexyl) 5-(diethylcarbamoyloxy)-2-[5-[2-(2,4-dimethylphenoxy)butanoylamino]-2-methoxyphenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;(2,4,6-trimethylcyclohexyl) 5-[bis(prop-2-enyl)carbamoyloxy]-2-[5-(dodecylsulfonylamino)-2-methoxyphenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;(2,4,6-trimethylcyclohexyl) 2-[2-butan-2-yloxy-5-(methanesulfonamido)phenyl]-5-(diphenylcarbamoyloxy)-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;(2,4,6-trimethylcyclohexyl) 5-[(cyclopropylideneamino)-[(Z)-propylideneamino]carbamoyl]oxy-6-isocyano-2-[5-(methanesulfonamido)-2-methoxyphenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate

(2,6-dimethylcyclohexyl) 5-(diethylcarbamoyloxy)-2-[5-[2-(2,4-dimethylphenoxy)butanoylamino]-2-methoxyphenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;(2,4,6-trimethylcyclohexyl) 5-[bis(prop-2-enyl)carbamoyloxy]-2-[5-(dodecylsulfonylamino)-2-methoxyphenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;(2,4,6-trimethylcyclohexyl) 2-[2-butan-2-yloxy-5-(methanesulfonamido)phenyl]-5-(diphenylcarbamoyloxy)-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;(2,4,6-trimethylcyclohexyl) 5-[(cyclopropylideneamino)-[(Z)-propylideneamino]carbamoyl]oxy-6-isocyano-2-[5-(methanesulfonamido)-2-methoxyphenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate (PubChem CID 54253008) has the molecular formula C152H190N26O28S3 and a molecular weight of 2925.55 g/mol. Its IUPAC name is (2,6-dimethylcyclohexyl) 5-(diethylcarbamoyloxy)-2-[5-[2-(2,4-dimethylphenoxy)butanoylamino]-2-methoxyphenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;(2,4,6-trimethylcyclohexyl) 5-[bis(prop-2-enyl)carbamoyloxy]-2-[5-(dodecylsulfonylamino)-2-methoxyphenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;(2,4,6-trimethylcyclohexyl) 2-[2-butan-2-yloxy-5-(methanesulfonamido)phenyl]-5-(diphenylcarbamoyloxy)-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;(2,4,6-trimethylcyclohexyl) 5-[(cyclopropylideneamino)-[(Z)-propylideneamino]carbamoyl]oxy-6-isocyano-2-[5-(methanesulfonamido)-2-methoxyphenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate.

Molecular Properties

• Compound Name: (2,6-dimethylcyclohexyl) 5-(diethylcarbamoyloxy)-2-[5-[2-(2,4-dimethylphenoxy)butanoylamino]-2-methoxyphenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;(2,4,6-trimethylcyclohexyl) 5-[bis(prop-2-enyl)carbamoyloxy]-2-[5-(dodecylsulfonylamino)-2-methoxyphenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;(2,4,6-trimethylcyclohexyl) 2-[2-butan-2-yloxy-5-(methanesulfonamido)phenyl]-5-(diphenylcarbamoyloxy)-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;(2,4,6-trimethylcyclohexyl) 5-[(cyclopropylideneamino)-[(Z)-propylideneamino]carbamoyl]oxy-6-isocyano-2-[5-(methanesulfonamido)-2-methoxyphenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
• PubChem CID: 54253008
• Molecular Formula: C152H190N26O28S3
• Molecular Weight: 2925.55 g/mol
• Exact Mass: 2923.34
• IUPAC Name: (2,6-dimethylcyclohexyl) 5-(diethylcarbamoyloxy)-2-[5-[2-(2,4-dimethylphenoxy)butanoylamino]-2-methoxyphenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;(2,4,6-trimethylcyclohexyl) 5-[bis(prop-2-enyl)carbamoyloxy]-2-[5-(dodecylsulfonylamino)-2-methoxyphenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;(2,4,6-trimethylcyclohexyl) 2-[2-butan-2-yloxy-5-(methanesulfonamido)phenyl]-5-(diphenylcarbamoyloxy)-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;(2,4,6-trimethylcyclohexyl) 5-[(cyclopropylideneamino)-[(Z)-propylideneamino]carbamoyl]oxy-6-isocyano-2-[5-(methanesulfonamido)-2-methoxyphenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
• SMILES: [C-]#[N+]c1c(C(=O)OC2C(C)CC(C)CC2C)c2nc(-c3cc(NS(=O)(=O)CCCCCCCCCCCC)ccc3OC)[nH]n2c1OC(=O)N(CC=C)CC=C.[C-]#[N+]c1c(C(=O)OC2C(C)CC(C)CC2C)c2nc(-c3cc(NS(C)(=O)=O)ccc3OC(C)CC)[nH]n2c1OC(=O)N(c1ccccc1)c1ccccc1.[C-]#[N+]c1c(C(=O)OC2C(C)CC(C)CC2C)c2nc(-c3cc(NS(C)(=O)=O)ccc3OC)[nH]n2c1OC(=O)N(N=C1CC1)/N=C\CC.[C-]#[N+]c1c(C(=O)OC2C(C)CCCC2C)c2nc(-c3cc(NC(=O)C(CC)Oc4ccc(C)cc4C)ccc3OC)[nH]n2c1OC(=O)N(CC)CC
• InChI: InChI=1S/C42H60N6O7S.C40H44N6O7S.C39H48N6O7.C31H38N8O7S/c1-9-12-13-14-15-16-17-18-19-20-25-56(51,52)46-32-21-22-34(53-8)33(28-32)38-44-39-35(41(49)54-37-30(5)26-29(4)27-31(37)6)36(43-7)40(48(39)45-38)55-42(50)47(23-10-2)24-11-3;1-8-27(5)51-32-20-19-28(44-54(7,49)50)23-31(32)36-42-37-33(39(47)52-35-25(3)21-24(2)22-26(35)4)34(41-6)38(46(37)43-36)53-40(48)45(29-15-11-9-12-16-29)30-17-13-10-14-18-30;1-10-28(50-29-18-16-22(4)20-25(29)7)36(46)41-26-17-19-30(49-9)27(21-26)34-42-35-31(38(47)51-33-23(5)14-13-15-24(33)6)32(40-8)37(45(35)43-34)52-39(48)44(11-2)12-3;1-8-13-33-39(35-20-9-10-20)31(41)46-29-25(32-5)24(30(40)45-26-18(3)14-17(2)15-19(26)4)28-34-27(36-38(28)29)22-16-21(37-47(7,42)43)11-12-23(22)44-6/h10-11,21-22,28-31,37,46H,2-3,9,12-20,23-27H2,1,4-6,8H3,(H,44,45);9-20,23-27,35,44H,8,21-22H2,1-5,7H3,(H,42,43);16-21,23-24,28,33H,10-15H2,1-7,9H3,(H,41,46)(H,42,43);11-13,16-19,26,37H,8-10,14-15H2,1-4,6-7H3,(H,34,36)/b;;;33-13-
• InChIKey: QYBSLLSDQZBNDS-URWAPOHASA-N
• XLogP: 32.90
• TPSA: 611.64 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 38
• Rotatable Bonds: 55
• Heavy Atoms: 209
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2925.55
LogP ≤ 5	32.90
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	38

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2,6-dimethylcyclohexyl) 5-(diethylcarbamoyloxy)-2-[5-[2-(2,4-dimethylphenoxy)butanoylamino]-2-methoxyphenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;(2,4,6-trimethylcyclohexyl) 5-[bis(prop-2-enyl)carbamoyloxy]-2-[5-(dodecylsulfonylamino)-2-methoxyphenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;(2,4,6-trimethylcyclohexyl) 2-[2-butan-2-yloxy-5-(methanesulfonamido)phenyl]-5-(diphenylcarbamoyloxy)-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;(2,4,6-trimethylcyclohexyl) 5-[(cyclopropylideneamino)-[(Z)-propylideneamino]carbamoyl]oxy-6-isocyano-2-[5-(methanesulfonamido)-2-methoxyphenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?

The IUPAC name of (2,6-dimethylcyclohexyl) 5-(diethylcarbamoyloxy)-2-[5-[2-(2,4-dimethylphenoxy)butanoylamino]-2-methoxyphenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;(2,4,6-trimethylcyclohexyl) 5-[bis(prop-2-enyl)carbamoyloxy]-2-[5-(dodecylsulfonylamino)-2-methoxyphenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;(2,4,6-trimethylcyclohexyl) 2-[2-butan-2-yloxy-5-(methanesulfonamido)phenyl]-5-(diphenylcarbamoyloxy)-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;(2,4,6-trimethylcyclohexyl) 5-[(cyclopropylideneamino)-[(Z)-propylideneamino]carbamoyl]oxy-6-isocyano-2-[5-(methanesulfonamido)-2-methoxyphenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate (CID 54253008) is (2,6-dimethylcyclohexyl) 5-(diethylcarbamoyloxy)-2-[5-[2-(2,4-dimethylphenoxy)butanoylamino]-2-methoxyphenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;(2,4,6-trimethylcyclohexyl) 5-[bis(prop-2-enyl)carbamoyloxy]-2-[5-(dodecylsulfonylamino)-2-methoxyphenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;(2,4,6-trimethylcyclohexyl) 2-[2-butan-2-yloxy-5-(methanesulfonamido)phenyl]-5-(diphenylcarbamoyloxy)-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;(2,4,6-trimethylcyclohexyl) 5-[(cyclopropylideneamino)-[(Z)-propylideneamino]carbamoyl]oxy-6-isocyano-2-[5-(methanesulfonamido)-2-methoxyphenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate.

What is the SMILES notation for (2,6-dimethylcyclohexyl) 5-(diethylcarbamoyloxy)-2-[5-[2-(2,4-dimethylphenoxy)butanoylamino]-2-methoxyphenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;(2,4,6-trimethylcyclohexyl) 5-[bis(prop-2-enyl)carbamoyloxy]-2-[5-(dodecylsulfonylamino)-2-methoxyphenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;(2,4,6-trimethylcyclohexyl) 2-[2-butan-2-yloxy-5-(methanesulfonamido)phenyl]-5-(diphenylcarbamoyloxy)-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;(2,4,6-trimethylcyclohexyl) 5-[(cyclopropylideneamino)-[(Z)-propylideneamino]carbamoyl]oxy-6-isocyano-2-[5-(methanesulfonamido)-2-methoxyphenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?

The canonical SMILES for (2,6-dimethylcyclohexyl) 5-(diethylcarbamoyloxy)-2-[5-[2-(2,4-dimethylphenoxy)butanoylamino]-2-methoxyphenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;(2,4,6-trimethylcyclohexyl) 5-[bis(prop-2-enyl)carbamoyloxy]-2-[5-(dodecylsulfonylamino)-2-methoxyphenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;(2,4,6-trimethylcyclohexyl) 2-[2-butan-2-yloxy-5-(methanesulfonamido)phenyl]-5-(diphenylcarbamoyloxy)-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;(2,4,6-trimethylcyclohexyl) 5-[(cyclopropylideneamino)-[(Z)-propylideneamino]carbamoyl]oxy-6-isocyano-2-[5-(methanesulfonamido)-2-methoxyphenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate is [C-]#[N+]c1c(C(=O)OC2C(C)CC(C)CC2C)c2nc(-c3cc(NS(=O)(=O)CCCCCCCCCCCC)ccc3OC)[nH]n2c1OC(=O)N(CC=C)CC=C.[C-]#[N+]c1c(C(=O)OC2C(C)CC(C)CC2C)c2nc(-c3cc(NS(C)(=O)=O)ccc3OC(C)CC)[nH]n2c1OC(=O)N(c1ccccc1)c1ccccc1.[C-]#[N+]c1c(C(=O)OC2C(C)CC(C)CC2C)c2nc(-c3cc(NS(C)(=O)=O)ccc3OC)[nH]n2c1OC(=O)N(N=C1CC1)/N=C\CC.[C-]#[N+]c1c(C(=O)OC2C(C)CCCC2C)c2nc(-c3cc(NC(=O)C(CC)Oc4ccc(C)cc4C)ccc3OC)[nH]n2c1OC(=O)N(CC)CC.

What is the InChIKey of (2,6-dimethylcyclohexyl) 5-(diethylcarbamoyloxy)-2-[5-[2-(2,4-dimethylphenoxy)butanoylamino]-2-methoxyphenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;(2,4,6-trimethylcyclohexyl) 5-[bis(prop-2-enyl)carbamoyloxy]-2-[5-(dodecylsulfonylamino)-2-methoxyphenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;(2,4,6-trimethylcyclohexyl) 2-[2-butan-2-yloxy-5-(methanesulfonamido)phenyl]-5-(diphenylcarbamoyloxy)-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;(2,4,6-trimethylcyclohexyl) 5-[(cyclopropylideneamino)-[(Z)-propylideneamino]carbamoyl]oxy-6-isocyano-2-[5-(methanesulfonamido)-2-methoxyphenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?

The InChIKey is QYBSLLSDQZBNDS-URWAPOHASA-N. The full InChI is InChI=1S/C42H60N6O7S.C40H44N6O7S.C39H48N6O7.C31H38N8O7S/c1-9-12-13-14-15-16-17-18-19-20-25-56(51,52)46-32-21-22-34(53-8)33(28-32)38-44-39-35(41(49)54-37-30(5)26-29(4)27-31(37)6)36(43-7)40(48(39)45-38)55-42(50)47(23-10-2)24-11-3;1-8-27(5)51-32-20-19-28(44-54(7,49)50)23-31(32)36-42-37-33(39(47)52-35-25(3)21-24(2)22-26(35)4)34(41-6)38(46(37)43-36)53-40(48)45(29-15-11-9-12-16-29)30-17-13-10-14-18-30;1-10-28(50-29-18-16-22(4)20-25(29)7)36(46)41-26-17-19-30(49-9)27(21-26)34-42-35-31(38(47)51-33-23(5)14-13-15-24(33)6)32(40-8)37(45(35)43-34)52-39(48)44(11-2)12-3;1-8-13-33-39(35-20-9-10-20)31(41)46-29-25(32-5)24(30(40)45-26-18(3)14-17(2)15-19(26)4)28-34-27(36-38(28)29)22-16-21(37-47(7,42)43)11-12-23(22)44-6/h10-11,21-22,28-31,37,46H,2-3,9,12-20,23-27H2,1,4-6,8H3,(H,44,45);9-20,23-27,35,44H,8,21-22H2,1-5,7H3,(H,42,43);16-21,23-24,28,33H,10-15H2,1-7,9H3,(H,41,46)(H,42,43);11-13,16-19,26,37H,8-10,14-15H2,1-4,6-7H3,(H,34,36)/b;;;33-13-.

What are the key properties of (2,6-dimethylcyclohexyl) 5-(diethylcarbamoyloxy)-2-[5-[2-(2,4-dimethylphenoxy)butanoylamino]-2-methoxyphenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;(2,4,6-trimethylcyclohexyl) 5-[bis(prop-2-enyl)carbamoyloxy]-2-[5-(dodecylsulfonylamino)-2-methoxyphenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;(2,4,6-trimethylcyclohexyl) 2-[2-butan-2-yloxy-5-(methanesulfonamido)phenyl]-5-(diphenylcarbamoyloxy)-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;(2,4,6-trimethylcyclohexyl) 5-[(cyclopropylideneamino)-[(Z)-propylideneamino]carbamoyl]oxy-6-isocyano-2-[5-(methanesulfonamido)-2-methoxyphenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?

(2,6-dimethylcyclohexyl) 5-(diethylcarbamoyloxy)-2-[5-[2-(2,4-dimethylphenoxy)butanoylamino]-2-methoxyphenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;(2,4,6-trimethylcyclohexyl) 5-[bis(prop-2-enyl)carbamoyloxy]-2-[5-(dodecylsulfonylamino)-2-methoxyphenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;(2,4,6-trimethylcyclohexyl) 2-[2-butan-2-yloxy-5-(methanesulfonamido)phenyl]-5-(diphenylcarbamoyloxy)-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;(2,4,6-trimethylcyclohexyl) 5-[(cyclopropylideneamino)-[(Z)-propylideneamino]carbamoyl]oxy-6-isocyano-2-[5-(methanesulfonamido)-2-methoxyphenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate has a molecular weight of 2925.55 g/mol, XLogP of 32.90, 55 rotatable bonds, 8 hydrogen bond donors, and 38 hydrogen bond acceptors.

Where does this data come from?

All data for (2,6-dimethylcyclohexyl) 5-(diethylcarbamoyloxy)-2-[5-[2-(2,4-dimethylphenoxy)butanoylamino]-2-methoxyphenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;(2,4,6-trimethylcyclohexyl) 5-[bis(prop-2-enyl)carbamoyloxy]-2-[5-(dodecylsulfonylamino)-2-methoxyphenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;(2,4,6-trimethylcyclohexyl) 2-[2-butan-2-yloxy-5-(methanesulfonamido)phenyl]-5-(diphenylcarbamoyloxy)-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;(2,4,6-trimethylcyclohexyl) 5-[(cyclopropylideneamino)-[(Z)-propylideneamino]carbamoyl]oxy-6-isocyano-2-[5-(methanesulfonamido)-2-methoxyphenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate is sourced from PubChem (CID 54253008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).