methyl 3-[(5R)-5-[[2-[(2R)-1-(4-methylphenyl)sulfonyl-3-oxopiperazin-2-yl]acetyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]benzoate

C31H33N3O6S — CID 69257991

IUPACmethyl 3-[(5R)-5-[[2-[(2R)-1-(4-methylphenyl)sulfonyl-3-oxopiperazin-2-yl]acetyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]benzoate
SMILESCOC(=O)c1cccc(-c2ccc3c(c2)CCC[C@H]3NC(=O)C[C@@H]2C(=O)NCCN2S(=O)(=O)c2ccc(C)cc2)c1
InChIInChI=1S/C31H33N3O6S/c1-20-9-12-25(13-10-20)41(38,39)34-16-15-32-30(36)28(34)19-29(35)33-27-8-4-6-23-17-22(11-14-26(23)27)21-5-3-7-24(18-21)31(37)40-2/h3,5,7,9-14,17-18,27-28H,4,6,8,15-16,19H2,1-2H3,(H,32,36)(H,33,35)/t27-,28-/m1/s1
InChIKeyVYYPBTHNPJJRQF-VSGBNLITSA-N
MW575.69 g/mol
LogP3.52
Rot. Bonds7

About methyl 3-[(5R)-5-[[2-[(2R)-1-(4-methylphenyl)sulfonyl-3-oxopiperazin-2-yl]acetyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]benzoate

methyl 3-[(5R)-5-[[2-[(2R)-1-(4-methylphenyl)sulfonyl-3-oxopiperazin-2-yl]acetyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]benzoate (PubChem CID 69257991) has the molecular formula C31H33N3O6S and a molecular weight of 575.69 g/mol. Its IUPAC name is methyl 3-[(5R)-5-[[2-[(2R)-1-(4-methylphenyl)sulfonyl-3-oxopiperazin-2-yl]acetyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]benzoate.

Molecular Properties

Compound Namemethyl 3-[(5R)-5-[[2-[(2R)-1-(4-methylphenyl)sulfonyl-3-oxopiperazin-2-yl]acetyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]benzoate
PubChem CID69257991
Molecular FormulaC31H33N3O6S
Molecular Weight575.69 g/mol
Exact Mass575.21
IUPAC Namemethyl 3-[(5R)-5-[[2-[(2R)-1-(4-methylphenyl)sulfonyl-3-oxopiperazin-2-yl]acetyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]benzoate
SMILESCOC(=O)c1cccc(-c2ccc3c(c2)CCC[C@H]3NC(=O)C[C@@H]2C(=O)NCCN2S(=O)(=O)c2ccc(C)cc2)c1
InChIInChI=1S/C31H33N3O6S/c1-20-9-12-25(13-10-20)41(38,39)34-16-15-32-30(36)28(34)19-29(35)33-27-8-4-6-23-17-22(11-14-26(23)27)21-5-3-7-24(18-21)31(37)40-2/h3,5,7,9-14,17-18,27-28H,4,6,8,15-16,19H2,1-2H3,(H,32,36)(H,33,35)/t27-,28-/m1/s1
InChIKeyVYYPBTHNPJJRQF-VSGBNLITSA-N
XLogP3.52
TPSA121.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.69
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 3-[(5R)-5-[[2-[(2R)-1-(4-methylphenyl)sulfonyl-3-oxopiperazin-2-yl]acetyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(5R)-5-[[2-[(2R)-1-(4-methylphenyl)sulfonyl-3-oxopiperazin-2-yl]acetyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]benzoate?
The IUPAC name of methyl 3-[(5R)-5-[[2-[(2R)-1-(4-methylphenyl)sulfonyl-3-oxopiperazin-2-yl]acetyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]benzoate (CID 69257991) is methyl 3-[(5R)-5-[[2-[(2R)-1-(4-methylphenyl)sulfonyl-3-oxopiperazin-2-yl]acetyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]benzoate.
What is the SMILES notation for methyl 3-[(5R)-5-[[2-[(2R)-1-(4-methylphenyl)sulfonyl-3-oxopiperazin-2-yl]acetyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]benzoate?
The canonical SMILES for methyl 3-[(5R)-5-[[2-[(2R)-1-(4-methylphenyl)sulfonyl-3-oxopiperazin-2-yl]acetyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]benzoate is COC(=O)c1cccc(-c2ccc3c(c2)CCC[C@H]3NC(=O)C[C@@H]2C(=O)NCCN2S(=O)(=O)c2ccc(C)cc2)c1.
What is the InChIKey of methyl 3-[(5R)-5-[[2-[(2R)-1-(4-methylphenyl)sulfonyl-3-oxopiperazin-2-yl]acetyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]benzoate?
The InChIKey is VYYPBTHNPJJRQF-VSGBNLITSA-N. The full InChI is InChI=1S/C31H33N3O6S/c1-20-9-12-25(13-10-20)41(38,39)34-16-15-32-30(36)28(34)19-29(35)33-27-8-4-6-23-17-22(11-14-26(23)27)21-5-3-7-24(18-21)31(37)40-2/h3,5,7,9-14,17-18,27-28H,4,6,8,15-16,19H2,1-2H3,(H,32,36)(H,33,35)/t27-,28-/m1/s1.
What are the key properties of methyl 3-[(5R)-5-[[2-[(2R)-1-(4-methylphenyl)sulfonyl-3-oxopiperazin-2-yl]acetyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]benzoate?
methyl 3-[(5R)-5-[[2-[(2R)-1-(4-methylphenyl)sulfonyl-3-oxopiperazin-2-yl]acetyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]benzoate has a molecular weight of 575.69 g/mol, XLogP of 3.52, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(5R)-5-[[2-[(2R)-1-(4-methylphenyl)sulfonyl-3-oxopiperazin-2-yl]acetyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]benzoate is sourced from PubChem (CID 69257991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).