3-[5-[(4-carbamimidoylphenyl)methyl-methylamino]-1-(3-hydroxy-2,2-dimethylpropanoyl)pyrazol-3-yl]-5-hydroxy-N,N,2-trimethylpyrrolidine-1-carboxamide;3-[5-[(4-carbamimidoylphenyl)methyl-methylamino]-3-[1-(3-hydroxypyrrolidine-1-carbonyl)-4-oxopyrrolidin-3-yl]-4-methoxypyrazole-1-carbonyl]benzoic acid

C55H70N14O11 — CID 146461079

About 3-[5-[(4-carbamimidoylphenyl)methyl-methylamino]-1-(3-hydroxy-2,2-dimethylpropanoyl)pyrazol-3-yl]-5-hydroxy-N,N,2-trimethylpyrrolidine-1-carboxamide;3-[5-[(4-carbamimidoylphenyl)methyl-methylamino]-3-[1-(3-hydroxypyrrolidine-1-carbonyl)-4-oxopyrrolidin-3-yl]-4-methoxypyrazole-1-carbonyl]benzoic acid

3-[5-[(4-carbamimidoylphenyl)methyl-methylamino]-1-(3-hydroxy-2,2-dimethylpropanoyl)pyrazol-3-yl]-5-hydroxy-N,N,2-trimethylpyrrolidine-1-carboxamide;3-[5-[(4-carbamimidoylphenyl)methyl-methylamino]-3-[1-(3-hydroxypyrrolidine-1-carbonyl)-4-oxopyrrolidin-3-yl]-4-methoxypyrazole-1-carbonyl]benzoic acid (PubChem CID 146461079) has the molecular formula C55H70N14O11 and a molecular weight of 1103.25 g/mol. Its IUPAC name is 3-[5-[(4-carbamimidoylphenyl)methyl-methylamino]-1-(3-hydroxy-2,2-dimethylpropanoyl)pyrazol-3-yl]-5-hydroxy-N,N,2-trimethylpyrrolidine-1-carboxamide;3-[5-[(4-carbamimidoylphenyl)methyl-methylamino]-3-[1-(3-hydroxypyrrolidine-1-carbonyl)-4-oxopyrrolidin-3-yl]-4-methoxypyrazole-1-carbonyl]benzoic acid.

Molecular Properties

• Compound Name: 3-[5-[(4-carbamimidoylphenyl)methyl-methylamino]-1-(3-hydroxy-2,2-dimethylpropanoyl)pyrazol-3-yl]-5-hydroxy-N,N,2-trimethylpyrrolidine-1-carboxamide;3-[5-[(4-carbamimidoylphenyl)methyl-methylamino]-3-[1-(3-hydroxypyrrolidine-1-carbonyl)-4-oxopyrrolidin-3-yl]-4-methoxypyrazole-1-carbonyl]benzoic acid
• PubChem CID: 146461079
• Molecular Formula: C55H70N14O11
• Molecular Weight: 1103.25 g/mol
• Exact Mass: 1102.53
• IUPAC Name: 3-[5-[(4-carbamimidoylphenyl)methyl-methylamino]-1-(3-hydroxy-2,2-dimethylpropanoyl)pyrazol-3-yl]-5-hydroxy-N,N,2-trimethylpyrrolidine-1-carboxamide;3-[5-[(4-carbamimidoylphenyl)methyl-methylamino]-3-[1-(3-hydroxypyrrolidine-1-carbonyl)-4-oxopyrrolidin-3-yl]-4-methoxypyrazole-1-carbonyl]benzoic acid
• SMILES: [H]/N=C(\N)c1ccc(CN(C)c2c(OC)c(C3CN(C(=O)N4CCC(O)C4)CC3=O)nn2C(=O)c2cccc(C(=O)O)c2)cc1.[H]/N=C(\N)c1ccc(CN(C)c2cc(C3CC(O)N(C(=O)N(C)C)C3C)nn2C(=O)C(C)(C)CO)cc1
• InChI: InChI=1S/C30H33N7O7.C25H37N7O4/c1-34(13-17-6-8-18(9-7-17)26(31)32)27-25(44-2)24(33-37(27)28(40)19-4-3-5-20(12-19)29(41)42)22-15-36(16-23(22)39)30(43)35-11-10-21(38)14-35;1-15-18(11-21(34)31(15)24(36)29(4)5)19-12-20(32(28-19)23(35)25(2,3)14-33)30(6)13-16-7-9-17(10-8-16)22(26)27/h3-9,12,21-22,38H,10-11,13-16H2,1-2H3,(H3,31,32)(H,41,42);7-10,12,15,18,21,33-34H,11,13-14H2,1-6H3,(H3,26,27)
• InChIKey: FTZMRVFRQSWJMT-UHFFFAOYSA-N
• XLogP: 2.99
• TPSA: 347.39 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 18
• Rotatable Bonds: 15
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1103.25
LogP ≤ 5	2.99
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[5-[(4-carbamimidoylphenyl)methyl-methylamino]-1-(3-hydroxy-2,2-dimethylpropanoyl)pyrazol-3-yl]-5-hydroxy-N,N,2-trimethylpyrrolidine-1-carboxamide;3-[5-[(4-carbamimidoylphenyl)methyl-methylamino]-3-[1-(3-hydroxypyrrolidine-1-carbonyl)-4-oxopyrrolidin-3-yl]-4-methoxypyrazole-1-carbonyl]benzoic acid?

The IUPAC name of 3-[5-[(4-carbamimidoylphenyl)methyl-methylamino]-1-(3-hydroxy-2,2-dimethylpropanoyl)pyrazol-3-yl]-5-hydroxy-N,N,2-trimethylpyrrolidine-1-carboxamide;3-[5-[(4-carbamimidoylphenyl)methyl-methylamino]-3-[1-(3-hydroxypyrrolidine-1-carbonyl)-4-oxopyrrolidin-3-yl]-4-methoxypyrazole-1-carbonyl]benzoic acid (CID 146461079) is 3-[5-[(4-carbamimidoylphenyl)methyl-methylamino]-1-(3-hydroxy-2,2-dimethylpropanoyl)pyrazol-3-yl]-5-hydroxy-N,N,2-trimethylpyrrolidine-1-carboxamide;3-[5-[(4-carbamimidoylphenyl)methyl-methylamino]-3-[1-(3-hydroxypyrrolidine-1-carbonyl)-4-oxopyrrolidin-3-yl]-4-methoxypyrazole-1-carbonyl]benzoic acid.

What is the SMILES notation for 3-[5-[(4-carbamimidoylphenyl)methyl-methylamino]-1-(3-hydroxy-2,2-dimethylpropanoyl)pyrazol-3-yl]-5-hydroxy-N,N,2-trimethylpyrrolidine-1-carboxamide;3-[5-[(4-carbamimidoylphenyl)methyl-methylamino]-3-[1-(3-hydroxypyrrolidine-1-carbonyl)-4-oxopyrrolidin-3-yl]-4-methoxypyrazole-1-carbonyl]benzoic acid?

The canonical SMILES for 3-[5-[(4-carbamimidoylphenyl)methyl-methylamino]-1-(3-hydroxy-2,2-dimethylpropanoyl)pyrazol-3-yl]-5-hydroxy-N,N,2-trimethylpyrrolidine-1-carboxamide;3-[5-[(4-carbamimidoylphenyl)methyl-methylamino]-3-[1-(3-hydroxypyrrolidine-1-carbonyl)-4-oxopyrrolidin-3-yl]-4-methoxypyrazole-1-carbonyl]benzoic acid is [H]/N=C(\N)c1ccc(CN(C)c2c(OC)c(C3CN(C(=O)N4CCC(O)C4)CC3=O)nn2C(=O)c2cccc(C(=O)O)c2)cc1.[H]/N=C(\N)c1ccc(CN(C)c2cc(C3CC(O)N(C(=O)N(C)C)C3C)nn2C(=O)C(C)(C)CO)cc1.

What is the InChIKey of 3-[5-[(4-carbamimidoylphenyl)methyl-methylamino]-1-(3-hydroxy-2,2-dimethylpropanoyl)pyrazol-3-yl]-5-hydroxy-N,N,2-trimethylpyrrolidine-1-carboxamide;3-[5-[(4-carbamimidoylphenyl)methyl-methylamino]-3-[1-(3-hydroxypyrrolidine-1-carbonyl)-4-oxopyrrolidin-3-yl]-4-methoxypyrazole-1-carbonyl]benzoic acid?

The InChIKey is FTZMRVFRQSWJMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N7O7.C25H37N7O4/c1-34(13-17-6-8-18(9-7-17)26(31)32)27-25(44-2)24(33-37(27)28(40)19-4-3-5-20(12-19)29(41)42)22-15-36(16-23(22)39)30(43)35-11-10-21(38)14-35;1-15-18(11-21(34)31(15)24(36)29(4)5)19-12-20(32(28-19)23(35)25(2,3)14-33)30(6)13-16-7-9-17(10-8-16)22(26)27/h3-9,12,21-22,38H,10-11,13-16H2,1-2H3,(H3,31,32)(H,41,42);7-10,12,15,18,21,33-34H,11,13-14H2,1-6H3,(H3,26,27).

What are the key properties of 3-[5-[(4-carbamimidoylphenyl)methyl-methylamino]-1-(3-hydroxy-2,2-dimethylpropanoyl)pyrazol-3-yl]-5-hydroxy-N,N,2-trimethylpyrrolidine-1-carboxamide;3-[5-[(4-carbamimidoylphenyl)methyl-methylamino]-3-[1-(3-hydroxypyrrolidine-1-carbonyl)-4-oxopyrrolidin-3-yl]-4-methoxypyrazole-1-carbonyl]benzoic acid?

3-[5-[(4-carbamimidoylphenyl)methyl-methylamino]-1-(3-hydroxy-2,2-dimethylpropanoyl)pyrazol-3-yl]-5-hydroxy-N,N,2-trimethylpyrrolidine-1-carboxamide;3-[5-[(4-carbamimidoylphenyl)methyl-methylamino]-3-[1-(3-hydroxypyrrolidine-1-carbonyl)-4-oxopyrrolidin-3-yl]-4-methoxypyrazole-1-carbonyl]benzoic acid has a molecular weight of 1103.25 g/mol, XLogP of 2.99, 15 rotatable bonds, 8 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[(4-carbamimidoylphenyl)methyl-methylamino]-1-(3-hydroxy-2,2-dimethylpropanoyl)pyrazol-3-yl]-5-hydroxy-N,N,2-trimethylpyrrolidine-1-carboxamide;3-[5-[(4-carbamimidoylphenyl)methyl-methylamino]-3-[1-(3-hydroxypyrrolidine-1-carbonyl)-4-oxopyrrolidin-3-yl]-4-methoxypyrazole-1-carbonyl]benzoic acid is sourced from PubChem (CID 146461079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).