[2-tert-butyl-5-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-N-methoxycarbonyl-2-methylanilino]-6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonylpyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate

C39H56N8O9S — CID 22957672

IUPAC[2-tert-butyl-5-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-N-methoxycarbonyl-2-methylanilino]-6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonylpyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate
SMILES[C-]#[N+]C1=C(C(=O)OC2C(C)CC(C)CC2C)c2nc(C(C)(C)C)nn2C1(OC(=O)N1CCOCC1)N(C(=O)OC)c1ccc(N(CC)CCNS(C)(=O)=O)cc1C
InChIInChI=1S/C39H56N8O9S/c1-12-44(16-15-41-57(11,51)52)28-13-14-29(25(3)23-28)46(37(50)53-10)39(56-36(49)45-17-19-54-20-18-45)32(40-9)30(33-42-35(38(6,7)8)43-47(33)39)34(48)55-31-26(4)21-24(2)22-27(31)5/h13-14,23-24,26-27,31,41H,12,15-22H2,1-8,10-11H3
InChIKeyPCZDYGKASVGVPM-UHFFFAOYSA-N
MW812.99 g/mol
LogP4.87
Rot. Bonds11

About [2-tert-butyl-5-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-N-methoxycarbonyl-2-methylanilino]-6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonylpyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate

[2-tert-butyl-5-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-N-methoxycarbonyl-2-methylanilino]-6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonylpyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate (PubChem CID 22957672) has the molecular formula C39H56N8O9S and a molecular weight of 812.99 g/mol. Its IUPAC name is [2-tert-butyl-5-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-N-methoxycarbonyl-2-methylanilino]-6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonylpyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate.

Molecular Properties

Compound Name[2-tert-butyl-5-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-N-methoxycarbonyl-2-methylanilino]-6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonylpyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate
PubChem CID22957672
Molecular FormulaC39H56N8O9S
Molecular Weight812.99 g/mol
Exact Mass812.39
IUPAC Name[2-tert-butyl-5-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-N-methoxycarbonyl-2-methylanilino]-6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonylpyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate
SMILES[C-]#[N+]C1=C(C(=O)OC2C(C)CC(C)CC2C)c2nc(C(C)(C)C)nn2C1(OC(=O)N1CCOCC1)N(C(=O)OC)c1ccc(N(CC)CCNS(C)(=O)=O)cc1C
InChIInChI=1S/C39H56N8O9S/c1-12-44(16-15-41-57(11,51)52)28-13-14-29(25(3)23-28)46(37(50)53-10)39(56-36(49)45-17-19-54-20-18-45)32(40-9)30(33-42-35(38(6,7)8)43-47(33)39)34(48)55-31-26(4)21-24(2)22-27(31)5/h13-14,23-24,26-27,31,41H,12,15-22H2,1-8,10-11H3
InChIKeyPCZDYGKASVGVPM-UHFFFAOYSA-N
XLogP4.87
TPSA179.09 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500812.99
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-tert-butyl-5-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-N-methoxycarbonyl-2-methylanilino]-6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonylpyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate?
The IUPAC name of [2-tert-butyl-5-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-N-methoxycarbonyl-2-methylanilino]-6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonylpyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate (CID 22957672) is [2-tert-butyl-5-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-N-methoxycarbonyl-2-methylanilino]-6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonylpyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate.
What is the SMILES notation for [2-tert-butyl-5-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-N-methoxycarbonyl-2-methylanilino]-6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonylpyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate?
The canonical SMILES for [2-tert-butyl-5-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-N-methoxycarbonyl-2-methylanilino]-6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonylpyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate is [C-]#[N+]C1=C(C(=O)OC2C(C)CC(C)CC2C)c2nc(C(C)(C)C)nn2C1(OC(=O)N1CCOCC1)N(C(=O)OC)c1ccc(N(CC)CCNS(C)(=O)=O)cc1C.
What is the InChIKey of [2-tert-butyl-5-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-N-methoxycarbonyl-2-methylanilino]-6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonylpyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate?
The InChIKey is PCZDYGKASVGVPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H56N8O9S/c1-12-44(16-15-41-57(11,51)52)28-13-14-29(25(3)23-28)46(37(50)53-10)39(56-36(49)45-17-19-54-20-18-45)32(40-9)30(33-42-35(38(6,7)8)43-47(33)39)34(48)55-31-26(4)21-24(2)22-27(31)5/h13-14,23-24,26-27,31,41H,12,15-22H2,1-8,10-11H3.
What are the key properties of [2-tert-butyl-5-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-N-methoxycarbonyl-2-methylanilino]-6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonylpyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate?
[2-tert-butyl-5-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-N-methoxycarbonyl-2-methylanilino]-6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonylpyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate has a molecular weight of 812.99 g/mol, XLogP of 4.87, 11 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [2-tert-butyl-5-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-N-methoxycarbonyl-2-methylanilino]-6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonylpyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate is sourced from PubChem (CID 22957672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).