benzyl (5R,7S)-4-amino-7-methyl-2-oxo-1-[2-(4-propan-2-ylsulfonylphenyl)phenyl]-1,3,8-triazaspiro[4.5]dec-3-ene-8-carboxylate

C31H34N4O5S — CID 66790666

IUPACbenzyl (5R,7S)-4-amino-7-methyl-2-oxo-1-[2-(4-propan-2-ylsulfonylphenyl)phenyl]-1,3,8-triazaspiro[4.5]dec-3-ene-8-carboxylate
SMILESCC(C)S(=O)(=O)c1ccc(-c2ccccc2N2C(=O)N=C(N)[C@]23CCN(C(=O)OCc2ccccc2)[C@@H](C)C3)cc1
InChIInChI=1S/C31H34N4O5S/c1-21(2)41(38,39)25-15-13-24(14-16-25)26-11-7-8-12-27(26)35-29(36)33-28(32)31(35)17-18-34(22(3)19-31)30(37)40-20-23-9-5-4-6-10-23/h4-16,21-22H,17-20H2,1-3H3,(H2,32,33,36)/t22-,31+/m0/s1
InChIKeyTYCXHZRJHVRJLA-WKRVVKTRSA-N
MW574.70 g/mol
LogP5.39
Rot. Bonds6

About benzyl (5R,7S)-4-amino-7-methyl-2-oxo-1-[2-(4-propan-2-ylsulfonylphenyl)phenyl]-1,3,8-triazaspiro[4.5]dec-3-ene-8-carboxylate

benzyl (5R,7S)-4-amino-7-methyl-2-oxo-1-[2-(4-propan-2-ylsulfonylphenyl)phenyl]-1,3,8-triazaspiro[4.5]dec-3-ene-8-carboxylate (PubChem CID 66790666) has the molecular formula C31H34N4O5S and a molecular weight of 574.70 g/mol. Its IUPAC name is benzyl (5R,7S)-4-amino-7-methyl-2-oxo-1-[2-(4-propan-2-ylsulfonylphenyl)phenyl]-1,3,8-triazaspiro[4.5]dec-3-ene-8-carboxylate.

Molecular Properties

Compound Namebenzyl (5R,7S)-4-amino-7-methyl-2-oxo-1-[2-(4-propan-2-ylsulfonylphenyl)phenyl]-1,3,8-triazaspiro[4.5]dec-3-ene-8-carboxylate
PubChem CID66790666
Molecular FormulaC31H34N4O5S
Molecular Weight574.70 g/mol
Exact Mass574.22
IUPAC Namebenzyl (5R,7S)-4-amino-7-methyl-2-oxo-1-[2-(4-propan-2-ylsulfonylphenyl)phenyl]-1,3,8-triazaspiro[4.5]dec-3-ene-8-carboxylate
SMILESCC(C)S(=O)(=O)c1ccc(-c2ccccc2N2C(=O)N=C(N)[C@]23CCN(C(=O)OCc2ccccc2)[C@@H](C)C3)cc1
InChIInChI=1S/C31H34N4O5S/c1-21(2)41(38,39)25-15-13-24(14-16-25)26-11-7-8-12-27(26)35-29(36)33-28(32)31(35)17-18-34(22(3)19-31)30(37)40-20-23-9-5-4-6-10-23/h4-16,21-22H,17-20H2,1-3H3,(H2,32,33,36)/t22-,31+/m0/s1
InChIKeyTYCXHZRJHVRJLA-WKRVVKTRSA-N
XLogP5.39
TPSA122.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.70
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze benzyl (5R,7S)-4-amino-7-methyl-2-oxo-1-[2-(4-propan-2-ylsulfonylphenyl)phenyl]-1,3,8-triazaspiro[4.5]dec-3-ene-8-carboxylate with MolForge

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Related Compounds

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CID 118798310
benzyl 1-(3-fluorophenyl)-3,3,7-trimethyl-2,2,4-trioxo-2λ6-thia-1,8-diazaspiro[4.5]decane-8-carboxylate
CID 77295615
benzyl 4,4-difluoro-2-(hydroxymethyl)piperidine-1-carboxylate
CID 130458741
benzyl (5R,7S)-7-methyl-2-oxo-1-(1,3-thiazol-4-yl)-1,8-diazaspiro[4.5]dec-3-ene-8-carboxylate
CID 71615609
benzyl (2S,4R)-4-formyl-4-[(2-methoxy-2-oxoethyl)sulfonylamino]-2-methylpiperidine-1-carboxylate
CID 86686857
benzyl (5R,7S)-1-(cyclopropylmethyl)-7-methyl-2-oxo-1,8-diazaspiro[4.5]dec-3-ene-8-carboxylate
CID 58432868
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CID 102028709
benzyl 2,4-dimethylpiperazine-1-carboxylate
CID 110707785
benzyl (2R)-2-[[[3-amino-6-(4-propan-2-ylsulfonylphenyl)pyrazine-2-carbonyl]amino]carbamothioylcarbamoyl]piperidine-1-carboxylate
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Frequently Asked Questions

What is the IUPAC name of benzyl (5R,7S)-4-amino-7-methyl-2-oxo-1-[2-(4-propan-2-ylsulfonylphenyl)phenyl]-1,3,8-triazaspiro[4.5]dec-3-ene-8-carboxylate?
The IUPAC name of benzyl (5R,7S)-4-amino-7-methyl-2-oxo-1-[2-(4-propan-2-ylsulfonylphenyl)phenyl]-1,3,8-triazaspiro[4.5]dec-3-ene-8-carboxylate (CID 66790666) is benzyl (5R,7S)-4-amino-7-methyl-2-oxo-1-[2-(4-propan-2-ylsulfonylphenyl)phenyl]-1,3,8-triazaspiro[4.5]dec-3-ene-8-carboxylate.
What is the SMILES notation for benzyl (5R,7S)-4-amino-7-methyl-2-oxo-1-[2-(4-propan-2-ylsulfonylphenyl)phenyl]-1,3,8-triazaspiro[4.5]dec-3-ene-8-carboxylate?
The canonical SMILES for benzyl (5R,7S)-4-amino-7-methyl-2-oxo-1-[2-(4-propan-2-ylsulfonylphenyl)phenyl]-1,3,8-triazaspiro[4.5]dec-3-ene-8-carboxylate is CC(C)S(=O)(=O)c1ccc(-c2ccccc2N2C(=O)N=C(N)[C@]23CCN(C(=O)OCc2ccccc2)[C@@H](C)C3)cc1.
What is the InChIKey of benzyl (5R,7S)-4-amino-7-methyl-2-oxo-1-[2-(4-propan-2-ylsulfonylphenyl)phenyl]-1,3,8-triazaspiro[4.5]dec-3-ene-8-carboxylate?
The InChIKey is TYCXHZRJHVRJLA-WKRVVKTRSA-N. The full InChI is InChI=1S/C31H34N4O5S/c1-21(2)41(38,39)25-15-13-24(14-16-25)26-11-7-8-12-27(26)35-29(36)33-28(32)31(35)17-18-34(22(3)19-31)30(37)40-20-23-9-5-4-6-10-23/h4-16,21-22H,17-20H2,1-3H3,(H2,32,33,36)/t22-,31+/m0/s1.
What are the key properties of benzyl (5R,7S)-4-amino-7-methyl-2-oxo-1-[2-(4-propan-2-ylsulfonylphenyl)phenyl]-1,3,8-triazaspiro[4.5]dec-3-ene-8-carboxylate?
benzyl (5R,7S)-4-amino-7-methyl-2-oxo-1-[2-(4-propan-2-ylsulfonylphenyl)phenyl]-1,3,8-triazaspiro[4.5]dec-3-ene-8-carboxylate has a molecular weight of 574.70 g/mol, XLogP of 5.39, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (5R,7S)-4-amino-7-methyl-2-oxo-1-[2-(4-propan-2-ylsulfonylphenyl)phenyl]-1,3,8-triazaspiro[4.5]dec-3-ene-8-carboxylate is sourced from PubChem (CID 66790666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).