tert-butyl 2-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)phenyl]-5-(1H-pyrrol-2-yl)pyrrole-1-carboxylate

C30H34N2O7S — CID 141247682

IUPACtert-butyl 2-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)phenyl]-5-(1H-pyrrol-2-yl)pyrrole-1-carboxylate
SMILESCOC[C@H](C)Oc1cc(Oc2ccc(S(C)(=O)=O)cc2)cc(-c2ccc(-c3ccc[nH]3)n2C(=O)OC(C)(C)C)c1
InChIInChI=1S/C30H34N2O7S/c1-20(19-36-5)37-23-16-21(17-24(18-23)38-22-9-11-25(12-10-22)40(6,34)35)27-13-14-28(26-8-7-15-31-26)32(27)29(33)39-30(2,3)4/h7-18,20,31H,19H2,1-6H3/t20-/m0/s1
InChIKeyXWMSIHNBQNTECP-FQEVSTJZSA-N
MW566.68 g/mol
LogP6.54
Rot. Bonds9

About tert-butyl 2-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)phenyl]-5-(1H-pyrrol-2-yl)pyrrole-1-carboxylate

tert-butyl 2-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)phenyl]-5-(1H-pyrrol-2-yl)pyrrole-1-carboxylate (PubChem CID 141247682) has the molecular formula C30H34N2O7S and a molecular weight of 566.68 g/mol. Its IUPAC name is tert-butyl 2-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)phenyl]-5-(1H-pyrrol-2-yl)pyrrole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)phenyl]-5-(1H-pyrrol-2-yl)pyrrole-1-carboxylate
PubChem CID141247682
Molecular FormulaC30H34N2O7S
Molecular Weight566.68 g/mol
Exact Mass566.21
IUPAC Nametert-butyl 2-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)phenyl]-5-(1H-pyrrol-2-yl)pyrrole-1-carboxylate
SMILESCOC[C@H](C)Oc1cc(Oc2ccc(S(C)(=O)=O)cc2)cc(-c2ccc(-c3ccc[nH]3)n2C(=O)OC(C)(C)C)c1
InChIInChI=1S/C30H34N2O7S/c1-20(19-36-5)37-23-16-21(17-24(18-23)38-22-9-11-25(12-10-22)40(6,34)35)27-13-14-28(26-8-7-15-31-26)32(27)29(33)39-30(2,3)4/h7-18,20,31H,19H2,1-6H3/t20-/m0/s1
InChIKeyXWMSIHNBQNTECP-FQEVSTJZSA-N
XLogP6.54
TPSA108.85 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.68
LogP ≤ 56.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

tert-butyl 2-bromo-5-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)phenyl]pyrrole-1-carboxylate
CID 66681701
tert-butyl 2-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)phenyl]pyrrole-1-carboxylate
CID 66683402
3-[(2S)-1-methoxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)aniline
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CID 67065812
3-[(2S)-1-hydroxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)benzoic acid
CID 59404949
N-(3-hydroxypropyl)-5-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)phenyl]-1H-pyrrole-2-carboxamide
CID 66682539
2-[5-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)phenyl]-1H-pyrrol-2-yl]-N-methyl-1,3-thiazole-5-carboxamide
CID 58092809
3-(1-methoxypropan-2-yloxy)-5-(4-methylsulfonylphenoxy)-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide
CID 71021564
[(5R)-2-[5-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)phenyl]-1H-pyrrol-2-yl]-4,5-dihydro-1,3-oxazol-5-yl]methanol
CID 58065434
3-[[3-[(2S)-1-methoxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)benzoyl]amino]-5-methylpyrazole-1-carboxylic acid
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CID 59514368
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)phenyl]-5-(1H-pyrrol-2-yl)pyrrole-1-carboxylate?
The IUPAC name of tert-butyl 2-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)phenyl]-5-(1H-pyrrol-2-yl)pyrrole-1-carboxylate (CID 141247682) is tert-butyl 2-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)phenyl]-5-(1H-pyrrol-2-yl)pyrrole-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)phenyl]-5-(1H-pyrrol-2-yl)pyrrole-1-carboxylate?
The canonical SMILES for tert-butyl 2-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)phenyl]-5-(1H-pyrrol-2-yl)pyrrole-1-carboxylate is COC[C@H](C)Oc1cc(Oc2ccc(S(C)(=O)=O)cc2)cc(-c2ccc(-c3ccc[nH]3)n2C(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl 2-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)phenyl]-5-(1H-pyrrol-2-yl)pyrrole-1-carboxylate?
The InChIKey is XWMSIHNBQNTECP-FQEVSTJZSA-N. The full InChI is InChI=1S/C30H34N2O7S/c1-20(19-36-5)37-23-16-21(17-24(18-23)38-22-9-11-25(12-10-22)40(6,34)35)27-13-14-28(26-8-7-15-31-26)32(27)29(33)39-30(2,3)4/h7-18,20,31H,19H2,1-6H3/t20-/m0/s1.
What are the key properties of tert-butyl 2-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)phenyl]-5-(1H-pyrrol-2-yl)pyrrole-1-carboxylate?
tert-butyl 2-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)phenyl]-5-(1H-pyrrol-2-yl)pyrrole-1-carboxylate has a molecular weight of 566.68 g/mol, XLogP of 6.54, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)phenyl]-5-(1H-pyrrol-2-yl)pyrrole-1-carboxylate is sourced from PubChem (CID 141247682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).