[2-[4-(2-acetamidoethoxy)-3-(propanoylamino)phenyl]-7-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate

C40H55N7O8 — CID 20603051

IUPAC[2-[4-(2-acetamidoethoxy)-3-(propanoylamino)phenyl]-7-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate
SMILES[C-]#[N+]c1c(C(=O)OC2C(C(C)(C)C)CC(C)CC2C(C)(C)C)c2nc(-c3ccc(OCCNC(C)=O)c(NC(=O)CC)c3)[nH]n2c1OC(=O)N1CCOCC1
InChIInChI=1S/C40H55N7O8/c1-11-30(49)43-28-22-25(12-13-29(28)53-17-14-42-24(3)48)34-44-35-31(32(41-10)36(47(35)45-34)55-38(51)46-15-18-52-19-16-46)37(50)54-33-26(39(4,5)6)20-23(2)21-27(33)40(7,8)9/h12-13,22-23,26-27,33H,11,14-21H2,1-9H3,(H,42,48)(H,43,49)(H,44,45)
InChIKeyABYWBWHOXPDXPV-UHFFFAOYSA-N
MW761.92 g/mol
LogP6.85
Rot. Bonds10

About [2-[4-(2-acetamidoethoxy)-3-(propanoylamino)phenyl]-7-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate

[2-[4-(2-acetamidoethoxy)-3-(propanoylamino)phenyl]-7-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate (PubChem CID 20603051) has the molecular formula C40H55N7O8 and a molecular weight of 761.92 g/mol. Its IUPAC name is [2-[4-(2-acetamidoethoxy)-3-(propanoylamino)phenyl]-7-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate.

Molecular Properties

Compound Name[2-[4-(2-acetamidoethoxy)-3-(propanoylamino)phenyl]-7-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate
PubChem CID20603051
Molecular FormulaC40H55N7O8
Molecular Weight761.92 g/mol
Exact Mass761.41
IUPAC Name[2-[4-(2-acetamidoethoxy)-3-(propanoylamino)phenyl]-7-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate
SMILES[C-]#[N+]c1c(C(=O)OC2C(C(C)(C)C)CC(C)CC2C(C)(C)C)c2nc(-c3ccc(OCCNC(C)=O)c(NC(=O)CC)c3)[nH]n2c1OC(=O)N1CCOCC1
InChIInChI=1S/C40H55N7O8/c1-11-30(49)43-28-22-25(12-13-29(28)53-17-14-42-24(3)48)34-44-35-31(32(41-10)36(47(35)45-34)55-38(51)46-15-18-52-19-16-46)37(50)54-33-26(39(4,5)6)20-23(2)21-27(33)40(7,8)9/h12-13,22-23,26-27,33H,11,14-21H2,1-9H3,(H,42,48)(H,43,49)(H,44,45)
InChIKeyABYWBWHOXPDXPV-UHFFFAOYSA-N
XLogP6.85
TPSA169.95 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500761.92
LogP ≤ 56.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze [2-[4-(2-acetamidoethoxy)-3-(propanoylamino)phenyl]-7-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-[4-(2-acetamidoethoxy)-3-(propanoylamino)phenyl]-7-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate?
The IUPAC name of [2-[4-(2-acetamidoethoxy)-3-(propanoylamino)phenyl]-7-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate (CID 20603051) is [2-[4-(2-acetamidoethoxy)-3-(propanoylamino)phenyl]-7-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate.
What is the SMILES notation for [2-[4-(2-acetamidoethoxy)-3-(propanoylamino)phenyl]-7-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate?
The canonical SMILES for [2-[4-(2-acetamidoethoxy)-3-(propanoylamino)phenyl]-7-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate is [C-]#[N+]c1c(C(=O)OC2C(C(C)(C)C)CC(C)CC2C(C)(C)C)c2nc(-c3ccc(OCCNC(C)=O)c(NC(=O)CC)c3)[nH]n2c1OC(=O)N1CCOCC1.
What is the InChIKey of [2-[4-(2-acetamidoethoxy)-3-(propanoylamino)phenyl]-7-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate?
The InChIKey is ABYWBWHOXPDXPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H55N7O8/c1-11-30(49)43-28-22-25(12-13-29(28)53-17-14-42-24(3)48)34-44-35-31(32(41-10)36(47(35)45-34)55-38(51)46-15-18-52-19-16-46)37(50)54-33-26(39(4,5)6)20-23(2)21-27(33)40(7,8)9/h12-13,22-23,26-27,33H,11,14-21H2,1-9H3,(H,42,48)(H,43,49)(H,44,45).
What are the key properties of [2-[4-(2-acetamidoethoxy)-3-(propanoylamino)phenyl]-7-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate?
[2-[4-(2-acetamidoethoxy)-3-(propanoylamino)phenyl]-7-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate has a molecular weight of 761.92 g/mol, XLogP of 6.85, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(2-acetamidoethoxy)-3-(propanoylamino)phenyl]-7-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate is sourced from PubChem (CID 20603051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).