(5S)-7-(1-benzylpyrazole-4-carbonyl)-N-[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-1-(methylamino)-1-oxobutan-2-yl]-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-2,7-diazaspiro[3.4]octane-5-carboxamide

C35H52N6O5Si — CID 164604865

IUPAC(5S)-7-(1-benzylpyrazole-4-carbonyl)-N-[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-1-(methylamino)-1-oxobutan-2-yl]-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-2,7-diazaspiro[3.4]octane-5-carboxamide
SMILESCNC(=O)[C@@H](NC(=O)[C@@H]1CN(C(=O)c2cnn(Cc3ccccc3)c2)CC12CN(C(=O)[C@H]1CC1(C)C)C2)[C@@H](C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C35H52N6O5Si/c1-23(46-47(8,9)33(2,3)4)28(30(43)36-7)38-29(42)27-19-39(20-35(27)21-40(22-35)32(45)26-15-34(26,5)6)31(44)25-16-37-41(18-25)17-24-13-11-10-12-14-24/h10-14,16,18,23,26-28H,15,17,19-22H2,1-9H3,(H,36,43)(H,38,42)/t23-,26-,27+,28+/m1/s1
InChIKeyYOVOQMYJLCYFMR-BVCVKUKASA-N
MW664.92 g/mol
LogP3.52
Rot. Bonds10

About (5S)-7-(1-benzylpyrazole-4-carbonyl)-N-[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-1-(methylamino)-1-oxobutan-2-yl]-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-2,7-diazaspiro[3.4]octane-5-carboxamide

(5S)-7-(1-benzylpyrazole-4-carbonyl)-N-[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-1-(methylamino)-1-oxobutan-2-yl]-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-2,7-diazaspiro[3.4]octane-5-carboxamide (PubChem CID 164604865) has the molecular formula C35H52N6O5Si and a molecular weight of 664.92 g/mol. Its IUPAC name is (5S)-7-(1-benzylpyrazole-4-carbonyl)-N-[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-1-(methylamino)-1-oxobutan-2-yl]-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-2,7-diazaspiro[3.4]octane-5-carboxamide.

Molecular Properties

Compound Name(5S)-7-(1-benzylpyrazole-4-carbonyl)-N-[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-1-(methylamino)-1-oxobutan-2-yl]-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-2,7-diazaspiro[3.4]octane-5-carboxamide
PubChem CID164604865
Molecular FormulaC35H52N6O5Si
Molecular Weight664.92 g/mol
Exact Mass664.38
IUPAC Name(5S)-7-(1-benzylpyrazole-4-carbonyl)-N-[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-1-(methylamino)-1-oxobutan-2-yl]-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-2,7-diazaspiro[3.4]octane-5-carboxamide
SMILESCNC(=O)[C@@H](NC(=O)[C@@H]1CN(C(=O)c2cnn(Cc3ccccc3)c2)CC12CN(C(=O)[C@H]1CC1(C)C)C2)[C@@H](C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C35H52N6O5Si/c1-23(46-47(8,9)33(2,3)4)28(30(43)36-7)38-29(42)27-19-39(20-35(27)21-40(22-35)32(45)26-15-34(26,5)6)31(44)25-16-37-41(18-25)17-24-13-11-10-12-14-24/h10-14,16,18,23,26-28H,15,17,19-22H2,1-9H3,(H,36,43)(H,38,42)/t23-,26-,27+,28+/m1/s1
InChIKeyYOVOQMYJLCYFMR-BVCVKUKASA-N
XLogP3.52
TPSA125.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500664.92
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (5S)-7-(1-benzylpyrazole-4-carbonyl)-N-[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-1-(methylamino)-1-oxobutan-2-yl]-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-2,7-diazaspiro[3.4]octane-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5S)-7-(1-benzylpyrazole-4-carbonyl)-N-[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-1-(methylamino)-1-oxobutan-2-yl]-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-2,7-diazaspiro[3.4]octane-5-carboxamide?
The IUPAC name of (5S)-7-(1-benzylpyrazole-4-carbonyl)-N-[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-1-(methylamino)-1-oxobutan-2-yl]-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-2,7-diazaspiro[3.4]octane-5-carboxamide (CID 164604865) is (5S)-7-(1-benzylpyrazole-4-carbonyl)-N-[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-1-(methylamino)-1-oxobutan-2-yl]-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-2,7-diazaspiro[3.4]octane-5-carboxamide.
What is the SMILES notation for (5S)-7-(1-benzylpyrazole-4-carbonyl)-N-[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-1-(methylamino)-1-oxobutan-2-yl]-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-2,7-diazaspiro[3.4]octane-5-carboxamide?
The canonical SMILES for (5S)-7-(1-benzylpyrazole-4-carbonyl)-N-[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-1-(methylamino)-1-oxobutan-2-yl]-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-2,7-diazaspiro[3.4]octane-5-carboxamide is CNC(=O)[C@@H](NC(=O)[C@@H]1CN(C(=O)c2cnn(Cc3ccccc3)c2)CC12CN(C(=O)[C@H]1CC1(C)C)C2)[C@@H](C)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (5S)-7-(1-benzylpyrazole-4-carbonyl)-N-[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-1-(methylamino)-1-oxobutan-2-yl]-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-2,7-diazaspiro[3.4]octane-5-carboxamide?
The InChIKey is YOVOQMYJLCYFMR-BVCVKUKASA-N. The full InChI is InChI=1S/C35H52N6O5Si/c1-23(46-47(8,9)33(2,3)4)28(30(43)36-7)38-29(42)27-19-39(20-35(27)21-40(22-35)32(45)26-15-34(26,5)6)31(44)25-16-37-41(18-25)17-24-13-11-10-12-14-24/h10-14,16,18,23,26-28H,15,17,19-22H2,1-9H3,(H,36,43)(H,38,42)/t23-,26-,27+,28+/m1/s1.
What are the key properties of (5S)-7-(1-benzylpyrazole-4-carbonyl)-N-[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-1-(methylamino)-1-oxobutan-2-yl]-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-2,7-diazaspiro[3.4]octane-5-carboxamide?
(5S)-7-(1-benzylpyrazole-4-carbonyl)-N-[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-1-(methylamino)-1-oxobutan-2-yl]-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-2,7-diazaspiro[3.4]octane-5-carboxamide has a molecular weight of 664.92 g/mol, XLogP of 3.52, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-7-(1-benzylpyrazole-4-carbonyl)-N-[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-1-(methylamino)-1-oxobutan-2-yl]-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-2,7-diazaspiro[3.4]octane-5-carboxamide is sourced from PubChem (CID 164604865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).