3-tert-butyl-6-[5-[3-cyano-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzothiophen-4-yl]-1-methyl-4-(1-methylindazol-5-yl)imidazol-2-yl]-2-azaspiro[3.3]heptane-2-carboxylic acid

C37H41N7O4S — CID 174227600

IUPAC3-tert-butyl-6-[5-[3-cyano-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzothiophen-4-yl]-1-methyl-4-(1-methylindazol-5-yl)imidazol-2-yl]-2-azaspiro[3.3]heptane-2-carboxylic acid
SMILESCn1c(C2CC3(C2)CN(C(=O)O)C3C(C)(C)C)nc(-c2ccc3c(cnn3C)c2)c1-c1cccc2sc(NC(=O)OC(C)(C)C)c(C#N)c12
InChIInChI=1S/C37H41N7O4S/c1-35(2,3)32-37(19-44(32)34(46)47)15-22(16-37)30-40-28(20-12-13-25-21(14-20)18-39-43(25)8)29(42(30)7)23-10-9-11-26-27(23)24(17-38)31(49-26)41-33(45)48-36(4,5)6/h9-14,18,22,32H,15-16,19H2,1-8H3,(H,41,45)(H,46,47)
InChIKeyHSEWJLNSOPEONM-UHFFFAOYSA-N
MW679.85 g/mol
LogP8.35
Rot. Bonds4

About 3-tert-butyl-6-[5-[3-cyano-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzothiophen-4-yl]-1-methyl-4-(1-methylindazol-5-yl)imidazol-2-yl]-2-azaspiro[3.3]heptane-2-carboxylic acid

3-tert-butyl-6-[5-[3-cyano-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzothiophen-4-yl]-1-methyl-4-(1-methylindazol-5-yl)imidazol-2-yl]-2-azaspiro[3.3]heptane-2-carboxylic acid (PubChem CID 174227600) has the molecular formula C37H41N7O4S and a molecular weight of 679.85 g/mol. Its IUPAC name is 3-tert-butyl-6-[5-[3-cyano-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzothiophen-4-yl]-1-methyl-4-(1-methylindazol-5-yl)imidazol-2-yl]-2-azaspiro[3.3]heptane-2-carboxylic acid.

Molecular Properties

Compound Name3-tert-butyl-6-[5-[3-cyano-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzothiophen-4-yl]-1-methyl-4-(1-methylindazol-5-yl)imidazol-2-yl]-2-azaspiro[3.3]heptane-2-carboxylic acid
PubChem CID174227600
Molecular FormulaC37H41N7O4S
Molecular Weight679.85 g/mol
Exact Mass679.29
IUPAC Name3-tert-butyl-6-[5-[3-cyano-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzothiophen-4-yl]-1-methyl-4-(1-methylindazol-5-yl)imidazol-2-yl]-2-azaspiro[3.3]heptane-2-carboxylic acid
SMILESCn1c(C2CC3(C2)CN(C(=O)O)C3C(C)(C)C)nc(-c2ccc3c(cnn3C)c2)c1-c1cccc2sc(NC(=O)OC(C)(C)C)c(C#N)c12
InChIInChI=1S/C37H41N7O4S/c1-35(2,3)32-37(19-44(32)34(46)47)15-22(16-37)30-40-28(20-12-13-25-21(14-20)18-39-43(25)8)29(42(30)7)23-10-9-11-26-27(23)24(17-38)31(49-26)41-33(45)48-36(4,5)6/h9-14,18,22,32H,15-16,19H2,1-8H3,(H,41,45)(H,46,47)
InChIKeyHSEWJLNSOPEONM-UHFFFAOYSA-N
XLogP8.35
TPSA138.30 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500679.85
LogP ≤ 58.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-6-[5-[3-cyano-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzothiophen-4-yl]-1-methyl-4-(1-methylindazol-5-yl)imidazol-2-yl]-2-azaspiro[3.3]heptane-2-carboxylic acid?
The IUPAC name of 3-tert-butyl-6-[5-[3-cyano-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzothiophen-4-yl]-1-methyl-4-(1-methylindazol-5-yl)imidazol-2-yl]-2-azaspiro[3.3]heptane-2-carboxylic acid (CID 174227600) is 3-tert-butyl-6-[5-[3-cyano-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzothiophen-4-yl]-1-methyl-4-(1-methylindazol-5-yl)imidazol-2-yl]-2-azaspiro[3.3]heptane-2-carboxylic acid.
What is the SMILES notation for 3-tert-butyl-6-[5-[3-cyano-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzothiophen-4-yl]-1-methyl-4-(1-methylindazol-5-yl)imidazol-2-yl]-2-azaspiro[3.3]heptane-2-carboxylic acid?
The canonical SMILES for 3-tert-butyl-6-[5-[3-cyano-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzothiophen-4-yl]-1-methyl-4-(1-methylindazol-5-yl)imidazol-2-yl]-2-azaspiro[3.3]heptane-2-carboxylic acid is Cn1c(C2CC3(C2)CN(C(=O)O)C3C(C)(C)C)nc(-c2ccc3c(cnn3C)c2)c1-c1cccc2sc(NC(=O)OC(C)(C)C)c(C#N)c12.
What is the InChIKey of 3-tert-butyl-6-[5-[3-cyano-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzothiophen-4-yl]-1-methyl-4-(1-methylindazol-5-yl)imidazol-2-yl]-2-azaspiro[3.3]heptane-2-carboxylic acid?
The InChIKey is HSEWJLNSOPEONM-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H41N7O4S/c1-35(2,3)32-37(19-44(32)34(46)47)15-22(16-37)30-40-28(20-12-13-25-21(14-20)18-39-43(25)8)29(42(30)7)23-10-9-11-26-27(23)24(17-38)31(49-26)41-33(45)48-36(4,5)6/h9-14,18,22,32H,15-16,19H2,1-8H3,(H,41,45)(H,46,47).
What are the key properties of 3-tert-butyl-6-[5-[3-cyano-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzothiophen-4-yl]-1-methyl-4-(1-methylindazol-5-yl)imidazol-2-yl]-2-azaspiro[3.3]heptane-2-carboxylic acid?
3-tert-butyl-6-[5-[3-cyano-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzothiophen-4-yl]-1-methyl-4-(1-methylindazol-5-yl)imidazol-2-yl]-2-azaspiro[3.3]heptane-2-carboxylic acid has a molecular weight of 679.85 g/mol, XLogP of 8.35, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-6-[5-[3-cyano-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzothiophen-4-yl]-1-methyl-4-(1-methylindazol-5-yl)imidazol-2-yl]-2-azaspiro[3.3]heptane-2-carboxylic acid is sourced from PubChem (CID 174227600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).