2-[4-tert-butyl-2-[5-[6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-methoxyanilino]phenoxy]decanoic acid;sulfur dioxide

C43H57N5O8S — CID 91356374

IUPAC2-[4-tert-butyl-2-[5-[6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-methoxyanilino]phenoxy]decanoic acid;sulfur dioxide
SMILESO=S=O.[C-]#[N+]c1cn2[nH]c(-c3ccc(OC)c(Nc4cc(C(C)(C)C)ccc4OC(CCCCCCCC)C(=O)O)c3)nc2c1C(=O)OC1C(C)CC(C)CC1C
InChIInChI=1S/C43H57N5O6.O2S/c1-10-11-12-13-14-15-16-36(41(49)50)53-35-20-18-30(43(5,6)7)24-32(35)45-31-23-29(17-19-34(31)52-9)39-46-40-37(33(44-8)25-48(40)47-39)42(51)54-38-27(3)21-26(2)22-28(38)4;1-3-2/h17-20,23-28,36,38,45H,10-16,21-22H2,1-7,9H3,(H,46,47)(H,49,50);
InChIKeyLXENSYMWOGKVSC-UHFFFAOYSA-N
MW804.02 g/mol
LogP10.07
Rot. Bonds16

About 2-[4-tert-butyl-2-[5-[6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-methoxyanilino]phenoxy]decanoic acid;sulfur dioxide

2-[4-tert-butyl-2-[5-[6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-methoxyanilino]phenoxy]decanoic acid;sulfur dioxide (PubChem CID 91356374) has the molecular formula C43H57N5O8S and a molecular weight of 804.02 g/mol. Its IUPAC name is 2-[4-tert-butyl-2-[5-[6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-methoxyanilino]phenoxy]decanoic acid;sulfur dioxide.

Molecular Properties

Compound Name2-[4-tert-butyl-2-[5-[6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-methoxyanilino]phenoxy]decanoic acid;sulfur dioxide
PubChem CID91356374
Molecular FormulaC43H57N5O8S
Molecular Weight804.02 g/mol
Exact Mass803.39
IUPAC Name2-[4-tert-butyl-2-[5-[6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-methoxyanilino]phenoxy]decanoic acid;sulfur dioxide
SMILESO=S=O.[C-]#[N+]c1cn2[nH]c(-c3ccc(OC)c(Nc4cc(C(C)(C)C)ccc4OC(CCCCCCCC)C(=O)O)c3)nc2c1C(=O)OC1C(C)CC(C)CC1C
InChIInChI=1S/C43H57N5O6.O2S/c1-10-11-12-13-14-15-16-36(41(49)50)53-35-20-18-30(43(5,6)7)24-32(35)45-31-23-29(17-19-34(31)52-9)39-46-40-37(33(44-8)25-48(40)47-39)42(51)54-38-27(3)21-26(2)22-28(38)4;1-3-2/h17-20,23-28,36,38,45H,10-16,21-22H2,1-7,9H3,(H,46,47)(H,49,50);
InChIKeyLXENSYMWOGKVSC-UHFFFAOYSA-N
XLogP10.07
TPSA165.68 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500804.02
LogP ≤ 510.07
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-tert-butyl-2-[5-[6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-methoxyanilino]phenoxy]decanoic acid;sulfur dioxide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-tert-butyl-2-[5-[6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-methoxyanilino]phenoxy]decanoic acid;sulfur dioxide?
The IUPAC name of 2-[4-tert-butyl-2-[5-[6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-methoxyanilino]phenoxy]decanoic acid;sulfur dioxide (CID 91356374) is 2-[4-tert-butyl-2-[5-[6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-methoxyanilino]phenoxy]decanoic acid;sulfur dioxide.
What is the SMILES notation for 2-[4-tert-butyl-2-[5-[6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-methoxyanilino]phenoxy]decanoic acid;sulfur dioxide?
The canonical SMILES for 2-[4-tert-butyl-2-[5-[6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-methoxyanilino]phenoxy]decanoic acid;sulfur dioxide is O=S=O.[C-]#[N+]c1cn2[nH]c(-c3ccc(OC)c(Nc4cc(C(C)(C)C)ccc4OC(CCCCCCCC)C(=O)O)c3)nc2c1C(=O)OC1C(C)CC(C)CC1C.
What is the InChIKey of 2-[4-tert-butyl-2-[5-[6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-methoxyanilino]phenoxy]decanoic acid;sulfur dioxide?
The InChIKey is LXENSYMWOGKVSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H57N5O6.O2S/c1-10-11-12-13-14-15-16-36(41(49)50)53-35-20-18-30(43(5,6)7)24-32(35)45-31-23-29(17-19-34(31)52-9)39-46-40-37(33(44-8)25-48(40)47-39)42(51)54-38-27(3)21-26(2)22-28(38)4;1-3-2/h17-20,23-28,36,38,45H,10-16,21-22H2,1-7,9H3,(H,46,47)(H,49,50);.
What are the key properties of 2-[4-tert-butyl-2-[5-[6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-methoxyanilino]phenoxy]decanoic acid;sulfur dioxide?
2-[4-tert-butyl-2-[5-[6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-methoxyanilino]phenoxy]decanoic acid;sulfur dioxide has a molecular weight of 804.02 g/mol, XLogP of 10.07, 16 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-tert-butyl-2-[5-[6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-methoxyanilino]phenoxy]decanoic acid;sulfur dioxide is sourced from PubChem (CID 91356374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).