tert-butyl 3-[[2-(3-cyclopropyl-4-cyclopropylsulfonylphenyl)-3-[(2R,3R,8S)-2,3-diphenyl-1,4-dioxaspiro[4.4]nonan-8-yl]prop-2-enoyl]amino]pyrazole-1-carboxylate

C42H45N3O7S — CID 68670891

IUPACtert-butyl 3-[[2-(3-cyclopropyl-4-cyclopropylsulfonylphenyl)-3-[(2R,3R,8S)-2,3-diphenyl-1,4-dioxaspiro[4.4]nonan-8-yl]prop-2-enoyl]amino]pyrazole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1ccc(NC(=O)C(=C[C@H]2CCC3(C2)O[C@H](c2ccccc2)[C@@H](c2ccccc2)O3)c2ccc(S(=O)(=O)C3CC3)c(C3CC3)c2)n1
InChIInChI=1S/C42H45N3O7S/c1-41(2,3)52-40(47)45-23-21-36(44-45)43-39(46)34(31-16-19-35(33(25-31)28-14-15-28)53(48,49)32-17-18-32)24-27-20-22-42(26-27)50-37(29-10-6-4-7-11-29)38(51-42)30-12-8-5-9-13-30/h4-13,16,19,21,23-25,27-28,32,37-38H,14-15,17-18,20,22,26H2,1-3H3,(H,43,44,46)/t27-,37-,38-/m1/s1
InChIKeyCYLCGIDKSNAGGC-POXJXICBSA-N
MW735.90 g/mol
LogP8.53
Rot. Bonds9

About tert-butyl 3-[[2-(3-cyclopropyl-4-cyclopropylsulfonylphenyl)-3-[(2R,3R,8S)-2,3-diphenyl-1,4-dioxaspiro[4.4]nonan-8-yl]prop-2-enoyl]amino]pyrazole-1-carboxylate

tert-butyl 3-[[2-(3-cyclopropyl-4-cyclopropylsulfonylphenyl)-3-[(2R,3R,8S)-2,3-diphenyl-1,4-dioxaspiro[4.4]nonan-8-yl]prop-2-enoyl]amino]pyrazole-1-carboxylate (PubChem CID 68670891) has the molecular formula C42H45N3O7S and a molecular weight of 735.90 g/mol. Its IUPAC name is tert-butyl 3-[[2-(3-cyclopropyl-4-cyclopropylsulfonylphenyl)-3-[(2R,3R,8S)-2,3-diphenyl-1,4-dioxaspiro[4.4]nonan-8-yl]prop-2-enoyl]amino]pyrazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[2-(3-cyclopropyl-4-cyclopropylsulfonylphenyl)-3-[(2R,3R,8S)-2,3-diphenyl-1,4-dioxaspiro[4.4]nonan-8-yl]prop-2-enoyl]amino]pyrazole-1-carboxylate
PubChem CID68670891
Molecular FormulaC42H45N3O7S
Molecular Weight735.90 g/mol
Exact Mass735.30
IUPAC Nametert-butyl 3-[[2-(3-cyclopropyl-4-cyclopropylsulfonylphenyl)-3-[(2R,3R,8S)-2,3-diphenyl-1,4-dioxaspiro[4.4]nonan-8-yl]prop-2-enoyl]amino]pyrazole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1ccc(NC(=O)C(=C[C@H]2CCC3(C2)O[C@H](c2ccccc2)[C@@H](c2ccccc2)O3)c2ccc(S(=O)(=O)C3CC3)c(C3CC3)c2)n1
InChIInChI=1S/C42H45N3O7S/c1-41(2,3)52-40(47)45-23-21-36(44-45)43-39(46)34(31-16-19-35(33(25-31)28-14-15-28)53(48,49)32-17-18-32)24-27-20-22-42(26-27)50-37(29-10-6-4-7-11-29)38(51-42)30-12-8-5-9-13-30/h4-13,16,19,21,23-25,27-28,32,37-38H,14-15,17-18,20,22,26H2,1-3H3,(H,43,44,46)/t27-,37-,38-/m1/s1
InChIKeyCYLCGIDKSNAGGC-POXJXICBSA-N
XLogP8.53
TPSA125.82 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500735.90
LogP ≤ 58.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze tert-butyl 3-[[2-(3-cyclopropyl-4-cyclopropylsulfonylphenyl)-3-[(2R,3R,8S)-2,3-diphenyl-1,4-dioxaspiro[4.4]nonan-8-yl]prop-2-enoyl]amino]pyrazole-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[2-(3-cyclopropyl-4-cyclopropylsulfonylphenyl)-3-[(2R,3R,8S)-2,3-diphenyl-1,4-dioxaspiro[4.4]nonan-8-yl]prop-2-enoyl]amino]pyrazole-1-carboxylate?
The IUPAC name of tert-butyl 3-[[2-(3-cyclopropyl-4-cyclopropylsulfonylphenyl)-3-[(2R,3R,8S)-2,3-diphenyl-1,4-dioxaspiro[4.4]nonan-8-yl]prop-2-enoyl]amino]pyrazole-1-carboxylate (CID 68670891) is tert-butyl 3-[[2-(3-cyclopropyl-4-cyclopropylsulfonylphenyl)-3-[(2R,3R,8S)-2,3-diphenyl-1,4-dioxaspiro[4.4]nonan-8-yl]prop-2-enoyl]amino]pyrazole-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[2-(3-cyclopropyl-4-cyclopropylsulfonylphenyl)-3-[(2R,3R,8S)-2,3-diphenyl-1,4-dioxaspiro[4.4]nonan-8-yl]prop-2-enoyl]amino]pyrazole-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[2-(3-cyclopropyl-4-cyclopropylsulfonylphenyl)-3-[(2R,3R,8S)-2,3-diphenyl-1,4-dioxaspiro[4.4]nonan-8-yl]prop-2-enoyl]amino]pyrazole-1-carboxylate is CC(C)(C)OC(=O)n1ccc(NC(=O)C(=C[C@H]2CCC3(C2)O[C@H](c2ccccc2)[C@@H](c2ccccc2)O3)c2ccc(S(=O)(=O)C3CC3)c(C3CC3)c2)n1.
What is the InChIKey of tert-butyl 3-[[2-(3-cyclopropyl-4-cyclopropylsulfonylphenyl)-3-[(2R,3R,8S)-2,3-diphenyl-1,4-dioxaspiro[4.4]nonan-8-yl]prop-2-enoyl]amino]pyrazole-1-carboxylate?
The InChIKey is CYLCGIDKSNAGGC-POXJXICBSA-N. The full InChI is InChI=1S/C42H45N3O7S/c1-41(2,3)52-40(47)45-23-21-36(44-45)43-39(46)34(31-16-19-35(33(25-31)28-14-15-28)53(48,49)32-17-18-32)24-27-20-22-42(26-27)50-37(29-10-6-4-7-11-29)38(51-42)30-12-8-5-9-13-30/h4-13,16,19,21,23-25,27-28,32,37-38H,14-15,17-18,20,22,26H2,1-3H3,(H,43,44,46)/t27-,37-,38-/m1/s1.
What are the key properties of tert-butyl 3-[[2-(3-cyclopropyl-4-cyclopropylsulfonylphenyl)-3-[(2R,3R,8S)-2,3-diphenyl-1,4-dioxaspiro[4.4]nonan-8-yl]prop-2-enoyl]amino]pyrazole-1-carboxylate?
tert-butyl 3-[[2-(3-cyclopropyl-4-cyclopropylsulfonylphenyl)-3-[(2R,3R,8S)-2,3-diphenyl-1,4-dioxaspiro[4.4]nonan-8-yl]prop-2-enoyl]amino]pyrazole-1-carboxylate has a molecular weight of 735.90 g/mol, XLogP of 8.53, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[2-(3-cyclopropyl-4-cyclopropylsulfonylphenyl)-3-[(2R,3R,8S)-2,3-diphenyl-1,4-dioxaspiro[4.4]nonan-8-yl]prop-2-enoyl]amino]pyrazole-1-carboxylate is sourced from PubChem (CID 68670891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).