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

C42H47N3O6S — CID 141240001

IUPACtert-butyl 3-[[(E)-2-(3-cyclopropyl-4-cyclopropylsulfonylphenyl)-3-[(2R,3R,8S)-2,3-diphenyl-1,4-dioxaspiro[4.4]nonan-8-yl]prop-2-enyl]amino]pyrazole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1ccc(NC/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/C42H47N3O6S/c1-41(2,3)51-40(46)45-23-21-37(44-45)43-27-33(32-16-19-36(35(25-32)29-14-15-29)52(47,48)34-17-18-34)24-28-20-22-42(26-28)49-38(30-10-6-4-7-11-30)39(50-42)31-12-8-5-9-13-31/h4-13,16,19,21,23-25,28-29,34,38-39H,14-15,17-18,20,22,26-27H2,1-3H3,(H,43,44)/b33-24-/t28-,38-,39-/m1/s1
InChIKeyCHVUOKPZZJNRAB-AEDYIIHBSA-N
MW721.92 g/mol
LogP9.00
Rot. Bonds10

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

tert-butyl 3-[[(E)-2-(3-cyclopropyl-4-cyclopropylsulfonylphenyl)-3-[(2R,3R,8S)-2,3-diphenyl-1,4-dioxaspiro[4.4]nonan-8-yl]prop-2-enyl]amino]pyrazole-1-carboxylate (PubChem CID 141240001) has the molecular formula C42H47N3O6S and a molecular weight of 721.92 g/mol. Its IUPAC name is tert-butyl 3-[[(E)-2-(3-cyclopropyl-4-cyclopropylsulfonylphenyl)-3-[(2R,3R,8S)-2,3-diphenyl-1,4-dioxaspiro[4.4]nonan-8-yl]prop-2-enyl]amino]pyrazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[(E)-2-(3-cyclopropyl-4-cyclopropylsulfonylphenyl)-3-[(2R,3R,8S)-2,3-diphenyl-1,4-dioxaspiro[4.4]nonan-8-yl]prop-2-enyl]amino]pyrazole-1-carboxylate
PubChem CID141240001
Molecular FormulaC42H47N3O6S
Molecular Weight721.92 g/mol
Exact Mass721.32
IUPAC Nametert-butyl 3-[[(E)-2-(3-cyclopropyl-4-cyclopropylsulfonylphenyl)-3-[(2R,3R,8S)-2,3-diphenyl-1,4-dioxaspiro[4.4]nonan-8-yl]prop-2-enyl]amino]pyrazole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1ccc(NC/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/C42H47N3O6S/c1-41(2,3)51-40(46)45-23-21-37(44-45)43-27-33(32-16-19-36(35(25-32)29-14-15-29)52(47,48)34-17-18-34)24-28-20-22-42(26-28)49-38(30-10-6-4-7-11-30)39(50-42)31-12-8-5-9-13-31/h4-13,16,19,21,23-25,28-29,34,38-39H,14-15,17-18,20,22,26-27H2,1-3H3,(H,43,44)/b33-24-/t28-,38-,39-/m1/s1
InChIKeyCHVUOKPZZJNRAB-AEDYIIHBSA-N
XLogP9.00
TPSA108.75 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500721.92
LogP ≤ 59.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

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Related Compounds

(E)-2-(3-cyclopropyl-4-cyclopropylsulfonylphenyl)-3-[(2R,3R,8S)-2,3-diphenyl-1,4-dioxaspiro[4.4]nonan-8-yl]-N-(1-methylpyrazol-3-yl)prop-2-enamide
CID 68670612
2-(3-cyclopropyl-4-cyclopropylsulfonylphenyl)-3-[(2R,3R,8S)-2,3-diphenyl-1,4-dioxaspiro[4.4]nonan-8-yl]-N-(1-methylpyrazol-3-yl)prop-2-enamide
CID 68670614
tert-butyl 3-({(2E)-2-[3-cyclopropyl-4-(cyclopropylsulfonyl)phenyl]-3-[(2R,3R,7S)-2,3-diphenyl-1,4-dioxaspiro[4.4]non-7-yl] prop-2-enoyl}amino)-1H-pyrazole-1-carboxylate
CID 68670888
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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[(E)-2-(3-cyclopropyl-4-cyclopropylsulfonylphenyl)-3-[(2R,3R,8S)-2,3-diphenyl-1,4-dioxaspiro[4.4]nonan-8-yl]prop-2-enyl]amino]pyrazole-1-carboxylate?
The IUPAC name of tert-butyl 3-[[(E)-2-(3-cyclopropyl-4-cyclopropylsulfonylphenyl)-3-[(2R,3R,8S)-2,3-diphenyl-1,4-dioxaspiro[4.4]nonan-8-yl]prop-2-enyl]amino]pyrazole-1-carboxylate (CID 141240001) is tert-butyl 3-[[(E)-2-(3-cyclopropyl-4-cyclopropylsulfonylphenyl)-3-[(2R,3R,8S)-2,3-diphenyl-1,4-dioxaspiro[4.4]nonan-8-yl]prop-2-enyl]amino]pyrazole-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[(E)-2-(3-cyclopropyl-4-cyclopropylsulfonylphenyl)-3-[(2R,3R,8S)-2,3-diphenyl-1,4-dioxaspiro[4.4]nonan-8-yl]prop-2-enyl]amino]pyrazole-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[(E)-2-(3-cyclopropyl-4-cyclopropylsulfonylphenyl)-3-[(2R,3R,8S)-2,3-diphenyl-1,4-dioxaspiro[4.4]nonan-8-yl]prop-2-enyl]amino]pyrazole-1-carboxylate is CC(C)(C)OC(=O)n1ccc(NC/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-[[(E)-2-(3-cyclopropyl-4-cyclopropylsulfonylphenyl)-3-[(2R,3R,8S)-2,3-diphenyl-1,4-dioxaspiro[4.4]nonan-8-yl]prop-2-enyl]amino]pyrazole-1-carboxylate?
The InChIKey is CHVUOKPZZJNRAB-AEDYIIHBSA-N. The full InChI is InChI=1S/C42H47N3O6S/c1-41(2,3)51-40(46)45-23-21-37(44-45)43-27-33(32-16-19-36(35(25-32)29-14-15-29)52(47,48)34-17-18-34)24-28-20-22-42(26-28)49-38(30-10-6-4-7-11-30)39(50-42)31-12-8-5-9-13-31/h4-13,16,19,21,23-25,28-29,34,38-39H,14-15,17-18,20,22,26-27H2,1-3H3,(H,43,44)/b33-24-/t28-,38-,39-/m1/s1.
What are the key properties of tert-butyl 3-[[(E)-2-(3-cyclopropyl-4-cyclopropylsulfonylphenyl)-3-[(2R,3R,8S)-2,3-diphenyl-1,4-dioxaspiro[4.4]nonan-8-yl]prop-2-enyl]amino]pyrazole-1-carboxylate?
tert-butyl 3-[[(E)-2-(3-cyclopropyl-4-cyclopropylsulfonylphenyl)-3-[(2R,3R,8S)-2,3-diphenyl-1,4-dioxaspiro[4.4]nonan-8-yl]prop-2-enyl]amino]pyrazole-1-carboxylate has a molecular weight of 721.92 g/mol, XLogP of 9.00, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[(E)-2-(3-cyclopropyl-4-cyclopropylsulfonylphenyl)-3-[(2R,3R,8S)-2,3-diphenyl-1,4-dioxaspiro[4.4]nonan-8-yl]prop-2-enyl]amino]pyrazole-1-carboxylate is sourced from PubChem (CID 141240001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).