[7-[hydroperoxy-(2,4,6-trimethylcyclohexyl)methyl]-6-isocyano-2-[4-methyl-3-[(5-methyl-2-octoxyphenoxy)sulfinylamino]phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate;[7-[hydroperoxy-(2,4,6-trimethylcyclohexyl)methyl]-6-isocyano-2-(4-methylphenyl)-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] N,N-bis(prop-2-enyl)carbamate;[7-[hydroperoxy-(2,4,6-trimethylcyclohexyl)methyl]-6-isocyano-2-(2-methylphenyl)-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] N,N-dipropylcarbamate

C103H136N16O16S — CID 54101402

About [7-[hydroperoxy-(2,4,6-trimethylcyclohexyl)methyl]-6-isocyano-2-[4-methyl-3-[(5-methyl-2-octoxyphenoxy)sulfinylamino]phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate;[7-[hydroperoxy-(2,4,6-trimethylcyclohexyl)methyl]-6-isocyano-2-(4-methylphenyl)-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] N,N-bis(prop-2-enyl)carbamate;[7-[hydroperoxy-(2,4,6-trimethylcyclohexyl)methyl]-6-isocyano-2-(2-methylphenyl)-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] N,N-dipropylcarbamate

[7-[hydroperoxy-(2,4,6-trimethylcyclohexyl)methyl]-6-isocyano-2-[4-methyl-3-[(5-methyl-2-octoxyphenoxy)sulfinylamino]phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate;[7-[hydroperoxy-(2,4,6-trimethylcyclohexyl)methyl]-6-isocyano-2-(4-methylphenyl)-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] N,N-bis(prop-2-enyl)carbamate;[7-[hydroperoxy-(2,4,6-trimethylcyclohexyl)methyl]-6-isocyano-2-(2-methylphenyl)-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] N,N-dipropylcarbamate (PubChem CID 54101402) has the molecular formula C103H136N16O16S and a molecular weight of 1886.38 g/mol. Its IUPAC name is [7-[hydroperoxy-(2,4,6-trimethylcyclohexyl)methyl]-6-isocyano-2-[4-methyl-3-[(5-methyl-2-octoxyphenoxy)sulfinylamino]phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate;[7-[hydroperoxy-(2,4,6-trimethylcyclohexyl)methyl]-6-isocyano-2-(4-methylphenyl)-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] N,N-bis(prop-2-enyl)carbamate;[7-[hydroperoxy-(2,4,6-trimethylcyclohexyl)methyl]-6-isocyano-2-(2-methylphenyl)-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] N,N-dipropylcarbamate.

Molecular Properties

• Compound Name: [7-[hydroperoxy-(2,4,6-trimethylcyclohexyl)methyl]-6-isocyano-2-[4-methyl-3-[(5-methyl-2-octoxyphenoxy)sulfinylamino]phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate;[7-[hydroperoxy-(2,4,6-trimethylcyclohexyl)methyl]-6-isocyano-2-(4-methylphenyl)-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] N,N-bis(prop-2-enyl)carbamate;[7-[hydroperoxy-(2,4,6-trimethylcyclohexyl)methyl]-6-isocyano-2-(2-methylphenyl)-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] N,N-dipropylcarbamate
• PubChem CID: 54101402
• Molecular Formula: C103H136N16O16S
• Molecular Weight: 1886.38 g/mol
• Exact Mass: 1885.00
• IUPAC Name: [7-[hydroperoxy-(2,4,6-trimethylcyclohexyl)methyl]-6-isocyano-2-[4-methyl-3-[(5-methyl-2-octoxyphenoxy)sulfinylamino]phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate;[7-[hydroperoxy-(2,4,6-trimethylcyclohexyl)methyl]-6-isocyano-2-(4-methylphenyl)-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] N,N-bis(prop-2-enyl)carbamate;[7-[hydroperoxy-(2,4,6-trimethylcyclohexyl)methyl]-6-isocyano-2-(2-methylphenyl)-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] N,N-dipropylcarbamate
• SMILES: [C-]#[N+]c1c(C(OO)C2C(C)CC(C)CC2C)c2nc(-c3ccc(C)c(NS(=O)Oc4cc(C)ccc4OCCCCCCCC)c3)[nH]n2c1OC(=O)N1CCOCC1.[C-]#[N+]c1c(C(OO)C2C(C)CC(C)CC2C)c2nc(-c3ccc(C)cc3)[nH]n2c1OC(=O)N(CC=C)CC=C.[C-]#[N+]c1c(C(OO)C2C(C)CC(C)CC2C)c2nc(-c3ccccc3C)[nH]n2c1OC(=O)N(CCC)CCC
• InChI: InChI=1S/C43H58N6O8S.C30H37N5O4.C30H41N5O4/c1-8-9-10-11-12-13-20-54-34-17-14-27(2)25-35(34)57-58(52)47-33-26-32(16-15-29(33)4)40-45-41-37(39(56-51)36-30(5)23-28(3)24-31(36)6)38(44-7)42(49(41)46-40)55-43(50)48-18-21-53-22-19-48;1-8-14-34(15-9-2)30(36)38-29-25(31-7)24(26(39-37)23-20(5)16-19(4)17-21(23)6)28-32-27(33-35(28)29)22-12-10-18(3)11-13-22;1-8-14-34(15-9-2)30(36)38-29-25(31-7)24(26(39-37)23-20(5)16-18(3)17-21(23)6)28-32-27(33-35(28)29)22-13-11-10-12-19(22)4/h14-17,25-26,28,30-31,36,39,47,51H,8-13,18-24H2,1-6H3,(H,45,46);8-13,19-21,23,26,37H,1-2,14-17H2,3-6H3,(H,32,33);10-13,18,20-21,23,26,37H,8-9,14-17H2,1-6H3,(H,32,33)
• InChIKey: NATFFHBBVVVWOB-UHFFFAOYSA-N
• XLogP: 24.85
• TPSA: 346.14 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 22
• Rotatable Bonds: 35
• Heavy Atoms: 136
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1886.38
LogP ≤ 5	24.85
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [7-[hydroperoxy-(2,4,6-trimethylcyclohexyl)methyl]-6-isocyano-2-[4-methyl-3-[(5-methyl-2-octoxyphenoxy)sulfinylamino]phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate;[7-[hydroperoxy-(2,4,6-trimethylcyclohexyl)methyl]-6-isocyano-2-(4-methylphenyl)-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] N,N-bis(prop-2-enyl)carbamate;[7-[hydroperoxy-(2,4,6-trimethylcyclohexyl)methyl]-6-isocyano-2-(2-methylphenyl)-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] N,N-dipropylcarbamate?

The IUPAC name of [7-[hydroperoxy-(2,4,6-trimethylcyclohexyl)methyl]-6-isocyano-2-[4-methyl-3-[(5-methyl-2-octoxyphenoxy)sulfinylamino]phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate;[7-[hydroperoxy-(2,4,6-trimethylcyclohexyl)methyl]-6-isocyano-2-(4-methylphenyl)-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] N,N-bis(prop-2-enyl)carbamate;[7-[hydroperoxy-(2,4,6-trimethylcyclohexyl)methyl]-6-isocyano-2-(2-methylphenyl)-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] N,N-dipropylcarbamate (CID 54101402) is [7-[hydroperoxy-(2,4,6-trimethylcyclohexyl)methyl]-6-isocyano-2-[4-methyl-3-[(5-methyl-2-octoxyphenoxy)sulfinylamino]phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate;[7-[hydroperoxy-(2,4,6-trimethylcyclohexyl)methyl]-6-isocyano-2-(4-methylphenyl)-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] N,N-bis(prop-2-enyl)carbamate;[7-[hydroperoxy-(2,4,6-trimethylcyclohexyl)methyl]-6-isocyano-2-(2-methylphenyl)-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] N,N-dipropylcarbamate.

What is the SMILES notation for [7-[hydroperoxy-(2,4,6-trimethylcyclohexyl)methyl]-6-isocyano-2-[4-methyl-3-[(5-methyl-2-octoxyphenoxy)sulfinylamino]phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate;[7-[hydroperoxy-(2,4,6-trimethylcyclohexyl)methyl]-6-isocyano-2-(4-methylphenyl)-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] N,N-bis(prop-2-enyl)carbamate;[7-[hydroperoxy-(2,4,6-trimethylcyclohexyl)methyl]-6-isocyano-2-(2-methylphenyl)-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] N,N-dipropylcarbamate?

The canonical SMILES for [7-[hydroperoxy-(2,4,6-trimethylcyclohexyl)methyl]-6-isocyano-2-[4-methyl-3-[(5-methyl-2-octoxyphenoxy)sulfinylamino]phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate;[7-[hydroperoxy-(2,4,6-trimethylcyclohexyl)methyl]-6-isocyano-2-(4-methylphenyl)-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] N,N-bis(prop-2-enyl)carbamate;[7-[hydroperoxy-(2,4,6-trimethylcyclohexyl)methyl]-6-isocyano-2-(2-methylphenyl)-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] N,N-dipropylcarbamate is [C-]#[N+]c1c(C(OO)C2C(C)CC(C)CC2C)c2nc(-c3ccc(C)c(NS(=O)Oc4cc(C)ccc4OCCCCCCCC)c3)[nH]n2c1OC(=O)N1CCOCC1.[C-]#[N+]c1c(C(OO)C2C(C)CC(C)CC2C)c2nc(-c3ccc(C)cc3)[nH]n2c1OC(=O)N(CC=C)CC=C.[C-]#[N+]c1c(C(OO)C2C(C)CC(C)CC2C)c2nc(-c3ccccc3C)[nH]n2c1OC(=O)N(CCC)CCC.

What is the InChIKey of [7-[hydroperoxy-(2,4,6-trimethylcyclohexyl)methyl]-6-isocyano-2-[4-methyl-3-[(5-methyl-2-octoxyphenoxy)sulfinylamino]phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate;[7-[hydroperoxy-(2,4,6-trimethylcyclohexyl)methyl]-6-isocyano-2-(4-methylphenyl)-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] N,N-bis(prop-2-enyl)carbamate;[7-[hydroperoxy-(2,4,6-trimethylcyclohexyl)methyl]-6-isocyano-2-(2-methylphenyl)-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] N,N-dipropylcarbamate?

The InChIKey is NATFFHBBVVVWOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H58N6O8S.C30H37N5O4.C30H41N5O4/c1-8-9-10-11-12-13-20-54-34-17-14-27(2)25-35(34)57-58(52)47-33-26-32(16-15-29(33)4)40-45-41-37(39(56-51)36-30(5)23-28(3)24-31(36)6)38(44-7)42(49(41)46-40)55-43(50)48-18-21-53-22-19-48;1-8-14-34(15-9-2)30(36)38-29-25(31-7)24(26(39-37)23-20(5)16-19(4)17-21(23)6)28-32-27(33-35(28)29)22-12-10-18(3)11-13-22;1-8-14-34(15-9-2)30(36)38-29-25(31-7)24(26(39-37)23-20(5)16-18(3)17-21(23)6)28-32-27(33-35(28)29)22-13-11-10-12-19(22)4/h14-17,25-26,28,30-31,36,39,47,51H,8-13,18-24H2,1-6H3,(H,45,46);8-13,19-21,23,26,37H,1-2,14-17H2,3-6H3,(H,32,33);10-13,18,20-21,23,26,37H,8-9,14-17H2,1-6H3,(H,32,33).

What are the key properties of [7-[hydroperoxy-(2,4,6-trimethylcyclohexyl)methyl]-6-isocyano-2-[4-methyl-3-[(5-methyl-2-octoxyphenoxy)sulfinylamino]phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate;[7-[hydroperoxy-(2,4,6-trimethylcyclohexyl)methyl]-6-isocyano-2-(4-methylphenyl)-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] N,N-bis(prop-2-enyl)carbamate;[7-[hydroperoxy-(2,4,6-trimethylcyclohexyl)methyl]-6-isocyano-2-(2-methylphenyl)-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] N,N-dipropylcarbamate?

[7-[hydroperoxy-(2,4,6-trimethylcyclohexyl)methyl]-6-isocyano-2-[4-methyl-3-[(5-methyl-2-octoxyphenoxy)sulfinylamino]phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate;[7-[hydroperoxy-(2,4,6-trimethylcyclohexyl)methyl]-6-isocyano-2-(4-methylphenyl)-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] N,N-bis(prop-2-enyl)carbamate;[7-[hydroperoxy-(2,4,6-trimethylcyclohexyl)methyl]-6-isocyano-2-(2-methylphenyl)-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] N,N-dipropylcarbamate has a molecular weight of 1886.38 g/mol, XLogP of 24.85, 35 rotatable bonds, 7 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for [7-[hydroperoxy-(2,4,6-trimethylcyclohexyl)methyl]-6-isocyano-2-[4-methyl-3-[(5-methyl-2-octoxyphenoxy)sulfinylamino]phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate;[7-[hydroperoxy-(2,4,6-trimethylcyclohexyl)methyl]-6-isocyano-2-(4-methylphenyl)-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] N,N-bis(prop-2-enyl)carbamate;[7-[hydroperoxy-(2,4,6-trimethylcyclohexyl)methyl]-6-isocyano-2-(2-methylphenyl)-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] N,N-dipropylcarbamate is sourced from PubChem (CID 54101402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).