3-[5-[(4-carbamimidoylphenyl)methyl-methylamino]-3-[1-(pyrrolidine-1-carbonyl)pyrrolidin-3-yl]pyrazole-1-carbonyl]benzoic acid

C29H33N7O4 — CID 161161214

IUPAC3-[5-[(4-carbamimidoylphenyl)methyl-methylamino]-3-[1-(pyrrolidine-1-carbonyl)pyrrolidin-3-yl]pyrazole-1-carbonyl]benzoic acid
SMILES[H]/N=C(\N)c1ccc(CN(C)c2cc(C3CCN(C(=O)N4CCCC4)C3)nn2C(=O)c2cccc(C(=O)O)c2)cc1
InChIInChI=1S/C29H33N7O4/c1-33(17-19-7-9-20(10-8-19)26(30)31)25-16-24(23-11-14-35(18-23)29(40)34-12-2-3-13-34)32-36(25)27(37)21-5-4-6-22(15-21)28(38)39/h4-10,15-16,23H,2-3,11-14,17-18H2,1H3,(H3,30,31)(H,38,39)
InChIKeyUPYISGULGQFWJC-UHFFFAOYSA-N
MW543.63 g/mol
LogP3.20
Rot. Bonds7

About 3-[5-[(4-carbamimidoylphenyl)methyl-methylamino]-3-[1-(pyrrolidine-1-carbonyl)pyrrolidin-3-yl]pyrazole-1-carbonyl]benzoic acid

3-[5-[(4-carbamimidoylphenyl)methyl-methylamino]-3-[1-(pyrrolidine-1-carbonyl)pyrrolidin-3-yl]pyrazole-1-carbonyl]benzoic acid (PubChem CID 161161214) has the molecular formula C29H33N7O4 and a molecular weight of 543.63 g/mol. Its IUPAC name is 3-[5-[(4-carbamimidoylphenyl)methyl-methylamino]-3-[1-(pyrrolidine-1-carbonyl)pyrrolidin-3-yl]pyrazole-1-carbonyl]benzoic acid.

Molecular Properties

Compound Name3-[5-[(4-carbamimidoylphenyl)methyl-methylamino]-3-[1-(pyrrolidine-1-carbonyl)pyrrolidin-3-yl]pyrazole-1-carbonyl]benzoic acid
PubChem CID161161214
Molecular FormulaC29H33N7O4
Molecular Weight543.63 g/mol
Exact Mass543.26
IUPAC Name3-[5-[(4-carbamimidoylphenyl)methyl-methylamino]-3-[1-(pyrrolidine-1-carbonyl)pyrrolidin-3-yl]pyrazole-1-carbonyl]benzoic acid
SMILES[H]/N=C(\N)c1ccc(CN(C)c2cc(C3CCN(C(=O)N4CCCC4)C3)nn2C(=O)c2cccc(C(=O)O)c2)cc1
InChIInChI=1S/C29H33N7O4/c1-33(17-19-7-9-20(10-8-19)26(30)31)25-16-24(23-11-14-35(18-23)29(40)34-12-2-3-13-34)32-36(25)27(37)21-5-4-6-22(15-21)28(38)39/h4-10,15-16,23H,2-3,11-14,17-18H2,1H3,(H3,30,31)(H,38,39)
InChIKeyUPYISGULGQFWJC-UHFFFAOYSA-N
XLogP3.20
TPSA148.85 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.63
LogP ≤ 53.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[(4-carbamimidoylphenyl)methyl-methylamino]-3-[1-(pyrrolidine-1-carbonyl)pyrrolidin-3-yl]pyrazole-1-carbonyl]benzoic acid?
The IUPAC name of 3-[5-[(4-carbamimidoylphenyl)methyl-methylamino]-3-[1-(pyrrolidine-1-carbonyl)pyrrolidin-3-yl]pyrazole-1-carbonyl]benzoic acid (CID 161161214) is 3-[5-[(4-carbamimidoylphenyl)methyl-methylamino]-3-[1-(pyrrolidine-1-carbonyl)pyrrolidin-3-yl]pyrazole-1-carbonyl]benzoic acid.
What is the SMILES notation for 3-[5-[(4-carbamimidoylphenyl)methyl-methylamino]-3-[1-(pyrrolidine-1-carbonyl)pyrrolidin-3-yl]pyrazole-1-carbonyl]benzoic acid?
The canonical SMILES for 3-[5-[(4-carbamimidoylphenyl)methyl-methylamino]-3-[1-(pyrrolidine-1-carbonyl)pyrrolidin-3-yl]pyrazole-1-carbonyl]benzoic acid is [H]/N=C(\N)c1ccc(CN(C)c2cc(C3CCN(C(=O)N4CCCC4)C3)nn2C(=O)c2cccc(C(=O)O)c2)cc1.
What is the InChIKey of 3-[5-[(4-carbamimidoylphenyl)methyl-methylamino]-3-[1-(pyrrolidine-1-carbonyl)pyrrolidin-3-yl]pyrazole-1-carbonyl]benzoic acid?
The InChIKey is UPYISGULGQFWJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N7O4/c1-33(17-19-7-9-20(10-8-19)26(30)31)25-16-24(23-11-14-35(18-23)29(40)34-12-2-3-13-34)32-36(25)27(37)21-5-4-6-22(15-21)28(38)39/h4-10,15-16,23H,2-3,11-14,17-18H2,1H3,(H3,30,31)(H,38,39).
What are the key properties of 3-[5-[(4-carbamimidoylphenyl)methyl-methylamino]-3-[1-(pyrrolidine-1-carbonyl)pyrrolidin-3-yl]pyrazole-1-carbonyl]benzoic acid?
3-[5-[(4-carbamimidoylphenyl)methyl-methylamino]-3-[1-(pyrrolidine-1-carbonyl)pyrrolidin-3-yl]pyrazole-1-carbonyl]benzoic acid has a molecular weight of 543.63 g/mol, XLogP of 3.20, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(4-carbamimidoylphenyl)methyl-methylamino]-3-[1-(pyrrolidine-1-carbonyl)pyrrolidin-3-yl]pyrazole-1-carbonyl]benzoic acid is sourced from PubChem (CID 161161214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).