3-[5-[[4-(aminomethyl)phenyl]methyl-methylamino]-3-[1-(2,2-dimethylpropanoyl)-5-hydroxypyrrolidin-3-yl]-4-methylpyrazole-1-carbonyl]benzoic acid

C30H37N5O5 — CID 160813484

IUPAC3-[5-[[4-(aminomethyl)phenyl]methyl-methylamino]-3-[1-(2,2-dimethylpropanoyl)-5-hydroxypyrrolidin-3-yl]-4-methylpyrazole-1-carbonyl]benzoic acid
SMILESCc1c(C2CC(O)N(C(=O)C(C)(C)C)C2)nn(C(=O)c2cccc(C(=O)O)c2)c1N(C)Cc1ccc(CN)cc1
InChIInChI=1S/C30H37N5O5/c1-18-25(23-14-24(36)34(17-23)29(40)30(2,3)4)32-35(27(37)21-7-6-8-22(13-21)28(38)39)26(18)33(5)16-20-11-9-19(15-31)10-12-20/h6-13,23-24,36H,14-17,31H2,1-5H3,(H,38,39)
InChIKeySEPHCEVHSWJPSI-UHFFFAOYSA-N
MW547.66 g/mol
LogP3.35
Rot. Bonds7

About 3-[5-[[4-(aminomethyl)phenyl]methyl-methylamino]-3-[1-(2,2-dimethylpropanoyl)-5-hydroxypyrrolidin-3-yl]-4-methylpyrazole-1-carbonyl]benzoic acid

3-[5-[[4-(aminomethyl)phenyl]methyl-methylamino]-3-[1-(2,2-dimethylpropanoyl)-5-hydroxypyrrolidin-3-yl]-4-methylpyrazole-1-carbonyl]benzoic acid (PubChem CID 160813484) has the molecular formula C30H37N5O5 and a molecular weight of 547.66 g/mol. Its IUPAC name is 3-[5-[[4-(aminomethyl)phenyl]methyl-methylamino]-3-[1-(2,2-dimethylpropanoyl)-5-hydroxypyrrolidin-3-yl]-4-methylpyrazole-1-carbonyl]benzoic acid.

Molecular Properties

Compound Name3-[5-[[4-(aminomethyl)phenyl]methyl-methylamino]-3-[1-(2,2-dimethylpropanoyl)-5-hydroxypyrrolidin-3-yl]-4-methylpyrazole-1-carbonyl]benzoic acid
PubChem CID160813484
Molecular FormulaC30H37N5O5
Molecular Weight547.66 g/mol
Exact Mass547.28
IUPAC Name3-[5-[[4-(aminomethyl)phenyl]methyl-methylamino]-3-[1-(2,2-dimethylpropanoyl)-5-hydroxypyrrolidin-3-yl]-4-methylpyrazole-1-carbonyl]benzoic acid
SMILESCc1c(C2CC(O)N(C(=O)C(C)(C)C)C2)nn(C(=O)c2cccc(C(=O)O)c2)c1N(C)Cc1ccc(CN)cc1
InChIInChI=1S/C30H37N5O5/c1-18-25(23-14-24(36)34(17-23)29(40)30(2,3)4)32-35(27(37)21-7-6-8-22(13-21)28(38)39)26(18)33(5)16-20-11-9-19(15-31)10-12-20/h6-13,23-24,36H,14-17,31H2,1-5H3,(H,38,39)
InChIKeySEPHCEVHSWJPSI-UHFFFAOYSA-N
XLogP3.35
TPSA141.99 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.66
LogP ≤ 53.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[[4-(aminomethyl)phenyl]methyl-methylamino]-3-[1-(2,2-dimethylpropanoyl)-5-hydroxypyrrolidin-3-yl]-4-methylpyrazole-1-carbonyl]benzoic acid?
The IUPAC name of 3-[5-[[4-(aminomethyl)phenyl]methyl-methylamino]-3-[1-(2,2-dimethylpropanoyl)-5-hydroxypyrrolidin-3-yl]-4-methylpyrazole-1-carbonyl]benzoic acid (CID 160813484) is 3-[5-[[4-(aminomethyl)phenyl]methyl-methylamino]-3-[1-(2,2-dimethylpropanoyl)-5-hydroxypyrrolidin-3-yl]-4-methylpyrazole-1-carbonyl]benzoic acid.
What is the SMILES notation for 3-[5-[[4-(aminomethyl)phenyl]methyl-methylamino]-3-[1-(2,2-dimethylpropanoyl)-5-hydroxypyrrolidin-3-yl]-4-methylpyrazole-1-carbonyl]benzoic acid?
The canonical SMILES for 3-[5-[[4-(aminomethyl)phenyl]methyl-methylamino]-3-[1-(2,2-dimethylpropanoyl)-5-hydroxypyrrolidin-3-yl]-4-methylpyrazole-1-carbonyl]benzoic acid is Cc1c(C2CC(O)N(C(=O)C(C)(C)C)C2)nn(C(=O)c2cccc(C(=O)O)c2)c1N(C)Cc1ccc(CN)cc1.
What is the InChIKey of 3-[5-[[4-(aminomethyl)phenyl]methyl-methylamino]-3-[1-(2,2-dimethylpropanoyl)-5-hydroxypyrrolidin-3-yl]-4-methylpyrazole-1-carbonyl]benzoic acid?
The InChIKey is SEPHCEVHSWJPSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N5O5/c1-18-25(23-14-24(36)34(17-23)29(40)30(2,3)4)32-35(27(37)21-7-6-8-22(13-21)28(38)39)26(18)33(5)16-20-11-9-19(15-31)10-12-20/h6-13,23-24,36H,14-17,31H2,1-5H3,(H,38,39).
What are the key properties of 3-[5-[[4-(aminomethyl)phenyl]methyl-methylamino]-3-[1-(2,2-dimethylpropanoyl)-5-hydroxypyrrolidin-3-yl]-4-methylpyrazole-1-carbonyl]benzoic acid?
3-[5-[[4-(aminomethyl)phenyl]methyl-methylamino]-3-[1-(2,2-dimethylpropanoyl)-5-hydroxypyrrolidin-3-yl]-4-methylpyrazole-1-carbonyl]benzoic acid has a molecular weight of 547.66 g/mol, XLogP of 3.35, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[[4-(aminomethyl)phenyl]methyl-methylamino]-3-[1-(2,2-dimethylpropanoyl)-5-hydroxypyrrolidin-3-yl]-4-methylpyrazole-1-carbonyl]benzoic acid is sourced from PubChem (CID 160813484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).