(2R)-2-[(3S,4S)-3-[[4-[3-(1,3-benzodioxol-5-ylmethyl)-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid

C36H48N4O4 — CID 59959040

IUPAC(2R)-2-[(3S,4S)-3-[[4-[3-(1,3-benzodioxol-5-ylmethyl)-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid
SMILESCCn1nc(Cc2ccc3c(c2)OCO3)cc1C1CCN(C[C@H]2CN([C@@H](C(=O)O)C(C)(C)C)C[C@@H]2c2cccc(C)c2)CC1
InChIInChI=1S/C36H48N4O4/c1-6-40-31(19-29(37-40)17-25-10-11-32-33(18-25)44-23-43-32)26-12-14-38(15-13-26)20-28-21-39(34(35(41)42)36(3,4)5)22-30(28)27-9-7-8-24(2)16-27/h7-11,16,18-19,26,28,30,34H,6,12-15,17,20-23H2,1-5H3,(H,41,42)/t28-,30+,34-/m0/s1
InChIKeyYDQVMXMTGMAWTQ-RIOYPXMGSA-N
MW600.80 g/mol
LogP5.93
Rot. Bonds9

About (2R)-2-[(3S,4S)-3-[[4-[3-(1,3-benzodioxol-5-ylmethyl)-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid

(2R)-2-[(3S,4S)-3-[[4-[3-(1,3-benzodioxol-5-ylmethyl)-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid (PubChem CID 59959040) has the molecular formula C36H48N4O4 and a molecular weight of 600.80 g/mol. Its IUPAC name is (2R)-2-[(3S,4S)-3-[[4-[3-(1,3-benzodioxol-5-ylmethyl)-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid.

Molecular Properties

Compound Name(2R)-2-[(3S,4S)-3-[[4-[3-(1,3-benzodioxol-5-ylmethyl)-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid
PubChem CID59959040
Molecular FormulaC36H48N4O4
Molecular Weight600.80 g/mol
Exact Mass600.37
IUPAC Name(2R)-2-[(3S,4S)-3-[[4-[3-(1,3-benzodioxol-5-ylmethyl)-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid
SMILESCCn1nc(Cc2ccc3c(c2)OCO3)cc1C1CCN(C[C@H]2CN([C@@H](C(=O)O)C(C)(C)C)C[C@@H]2c2cccc(C)c2)CC1
InChIInChI=1S/C36H48N4O4/c1-6-40-31(19-29(37-40)17-25-10-11-32-33(18-25)44-23-43-32)26-12-14-38(15-13-26)20-28-21-39(34(35(41)42)36(3,4)5)22-30(28)27-9-7-8-24(2)16-27/h7-11,16,18-19,26,28,30,34H,6,12-15,17,20-23H2,1-5H3,(H,41,42)/t28-,30+,34-/m0/s1
InChIKeyYDQVMXMTGMAWTQ-RIOYPXMGSA-N
XLogP5.93
TPSA80.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.80
LogP ≤ 55.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (2R)-2-[(3S,4S)-3-[[4-[3-(1,3-benzodioxol-5-ylmethyl)-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(3S,4S)-3-[[4-[3-(1,3-benzodioxol-5-ylmethyl)-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid?
The IUPAC name of (2R)-2-[(3S,4S)-3-[[4-[3-(1,3-benzodioxol-5-ylmethyl)-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid (CID 59959040) is (2R)-2-[(3S,4S)-3-[[4-[3-(1,3-benzodioxol-5-ylmethyl)-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid.
What is the SMILES notation for (2R)-2-[(3S,4S)-3-[[4-[3-(1,3-benzodioxol-5-ylmethyl)-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid?
The canonical SMILES for (2R)-2-[(3S,4S)-3-[[4-[3-(1,3-benzodioxol-5-ylmethyl)-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid is CCn1nc(Cc2ccc3c(c2)OCO3)cc1C1CCN(C[C@H]2CN([C@@H](C(=O)O)C(C)(C)C)C[C@@H]2c2cccc(C)c2)CC1.
What is the InChIKey of (2R)-2-[(3S,4S)-3-[[4-[3-(1,3-benzodioxol-5-ylmethyl)-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid?
The InChIKey is YDQVMXMTGMAWTQ-RIOYPXMGSA-N. The full InChI is InChI=1S/C36H48N4O4/c1-6-40-31(19-29(37-40)17-25-10-11-32-33(18-25)44-23-43-32)26-12-14-38(15-13-26)20-28-21-39(34(35(41)42)36(3,4)5)22-30(28)27-9-7-8-24(2)16-27/h7-11,16,18-19,26,28,30,34H,6,12-15,17,20-23H2,1-5H3,(H,41,42)/t28-,30+,34-/m0/s1.
What are the key properties of (2R)-2-[(3S,4S)-3-[[4-[3-(1,3-benzodioxol-5-ylmethyl)-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid?
(2R)-2-[(3S,4S)-3-[[4-[3-(1,3-benzodioxol-5-ylmethyl)-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid has a molecular weight of 600.80 g/mol, XLogP of 5.93, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(3S,4S)-3-[[4-[3-(1,3-benzodioxol-5-ylmethyl)-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid is sourced from PubChem (CID 59959040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).