3-[5-[[4-(aminomethyl)phenyl]methyl-methylamino]-3-[1-(3-hydroxypyrrolidin-1-yl)sulfonylpyrrolidin-3-yl]-4-methoxypyrazole-1-carbonyl]benzoic acid

C29H36N6O7S — CID 151403733

About 3-[5-[[4-(aminomethyl)phenyl]methyl-methylamino]-3-[1-(3-hydroxypyrrolidin-1-yl)sulfonylpyrrolidin-3-yl]-4-methoxypyrazole-1-carbonyl]benzoic acid

3-[5-[[4-(aminomethyl)phenyl]methyl-methylamino]-3-[1-(3-hydroxypyrrolidin-1-yl)sulfonylpyrrolidin-3-yl]-4-methoxypyrazole-1-carbonyl]benzoic acid (PubChem CID 151403733) has the molecular formula C29H36N6O7S and a molecular weight of 612.71 g/mol. Its IUPAC name is 3-[5-[[4-(aminomethyl)phenyl]methyl-methylamino]-3-[1-(3-hydroxypyrrolidin-1-yl)sulfonylpyrrolidin-3-yl]-4-methoxypyrazole-1-carbonyl]benzoic acid.

Molecular Properties

• Compound Name: 3-[5-[[4-(aminomethyl)phenyl]methyl-methylamino]-3-[1-(3-hydroxypyrrolidin-1-yl)sulfonylpyrrolidin-3-yl]-4-methoxypyrazole-1-carbonyl]benzoic acid
• PubChem CID: 151403733
• Molecular Formula: C29H36N6O7S
• Molecular Weight: 612.71 g/mol
• Exact Mass: 612.24
• IUPAC Name: 3-[5-[[4-(aminomethyl)phenyl]methyl-methylamino]-3-[1-(3-hydroxypyrrolidin-1-yl)sulfonylpyrrolidin-3-yl]-4-methoxypyrazole-1-carbonyl]benzoic acid
• SMILES: COc1c(C2CCN(S(=O)(=O)N3CCC(O)C3)C2)nn(C(=O)c2cccc(C(=O)O)c2)c1N(C)Cc1ccc(CN)cc1
• InChI: InChI=1S/C29H36N6O7S/c1-32(16-20-8-6-19(15-30)7-9-20)27-26(42-2)25(31-35(27)28(37)21-4-3-5-22(14-21)29(38)39)23-10-12-33(17-23)43(40,41)34-13-11-24(36)18-34/h3-9,14,23-24,36H,10-13,15-18,30H2,1-2H3,(H,38,39)
• InChIKey: OXBDRZHFSQSOSP-UHFFFAOYSA-N
• XLogP: 1.47
• TPSA: 171.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	612.71
LogP ≤ 5	1.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 3-[5-[[4-(aminomethyl)phenyl]methyl-methylamino]-3-[1-(3-hydroxypyrrolidin-1-yl)sulfonylpyrrolidin-3-yl]-4-methoxypyrazole-1-carbonyl]benzoic acid?

The IUPAC name of 3-[5-[[4-(aminomethyl)phenyl]methyl-methylamino]-3-[1-(3-hydroxypyrrolidin-1-yl)sulfonylpyrrolidin-3-yl]-4-methoxypyrazole-1-carbonyl]benzoic acid (CID 151403733) is 3-[5-[[4-(aminomethyl)phenyl]methyl-methylamino]-3-[1-(3-hydroxypyrrolidin-1-yl)sulfonylpyrrolidin-3-yl]-4-methoxypyrazole-1-carbonyl]benzoic acid.

What is the SMILES notation for 3-[5-[[4-(aminomethyl)phenyl]methyl-methylamino]-3-[1-(3-hydroxypyrrolidin-1-yl)sulfonylpyrrolidin-3-yl]-4-methoxypyrazole-1-carbonyl]benzoic acid?

The canonical SMILES for 3-[5-[[4-(aminomethyl)phenyl]methyl-methylamino]-3-[1-(3-hydroxypyrrolidin-1-yl)sulfonylpyrrolidin-3-yl]-4-methoxypyrazole-1-carbonyl]benzoic acid is COc1c(C2CCN(S(=O)(=O)N3CCC(O)C3)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-(3-hydroxypyrrolidin-1-yl)sulfonylpyrrolidin-3-yl]-4-methoxypyrazole-1-carbonyl]benzoic acid?

The InChIKey is OXBDRZHFSQSOSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N6O7S/c1-32(16-20-8-6-19(15-30)7-9-20)27-26(42-2)25(31-35(27)28(37)21-4-3-5-22(14-21)29(38)39)23-10-12-33(17-23)43(40,41)34-13-11-24(36)18-34/h3-9,14,23-24,36H,10-13,15-18,30H2,1-2H3,(H,38,39).

What are the key properties of 3-[5-[[4-(aminomethyl)phenyl]methyl-methylamino]-3-[1-(3-hydroxypyrrolidin-1-yl)sulfonylpyrrolidin-3-yl]-4-methoxypyrazole-1-carbonyl]benzoic acid?

3-[5-[[4-(aminomethyl)phenyl]methyl-methylamino]-3-[1-(3-hydroxypyrrolidin-1-yl)sulfonylpyrrolidin-3-yl]-4-methoxypyrazole-1-carbonyl]benzoic acid has a molecular weight of 612.71 g/mol, XLogP of 1.47, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[[4-(aminomethyl)phenyl]methyl-methylamino]-3-[1-(3-hydroxypyrrolidin-1-yl)sulfonylpyrrolidin-3-yl]-4-methoxypyrazole-1-carbonyl]benzoic acid is sourced from PubChem (CID 151403733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).