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

C30H32N8O4 — CID 150237901

IUPAC3-[5-[(4-carbamimidoylphenyl)methyl-methylamino]-4-cyano-3-[1-(pyrrolidine-1-carbonyl)pyrrolidin-3-yl]pyrazole-1-carbonyl]benzoic acid
SMILES[H]/N=C(\N)c1ccc(CN(C)c2c(C#N)c(C3CCN(C(=O)N4CCCC4)C3)nn2C(=O)c2cccc(C(=O)O)c2)cc1
InChIInChI=1S/C30H32N8O4/c1-35(17-19-7-9-20(10-8-19)26(32)33)27-24(16-31)25(23-11-14-37(18-23)30(42)36-12-2-3-13-36)34-38(27)28(39)21-5-4-6-22(15-21)29(40)41/h4-10,15,23H,2-3,11-14,17-18H2,1H3,(H3,32,33)(H,40,41)
InChIKeyFWXARQCAHGPPBJ-UHFFFAOYSA-N
MW568.64 g/mol
LogP3.07
Rot. Bonds7

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

3-[5-[(4-carbamimidoylphenyl)methyl-methylamino]-4-cyano-3-[1-(pyrrolidine-1-carbonyl)pyrrolidin-3-yl]pyrazole-1-carbonyl]benzoic acid (PubChem CID 150237901) has the molecular formula C30H32N8O4 and a molecular weight of 568.64 g/mol. Its IUPAC name is 3-[5-[(4-carbamimidoylphenyl)methyl-methylamino]-4-cyano-3-[1-(pyrrolidine-1-carbonyl)pyrrolidin-3-yl]pyrazole-1-carbonyl]benzoic acid.

Molecular Properties

Compound Name3-[5-[(4-carbamimidoylphenyl)methyl-methylamino]-4-cyano-3-[1-(pyrrolidine-1-carbonyl)pyrrolidin-3-yl]pyrazole-1-carbonyl]benzoic acid
PubChem CID150237901
Molecular FormulaC30H32N8O4
Molecular Weight568.64 g/mol
Exact Mass568.25
IUPAC Name3-[5-[(4-carbamimidoylphenyl)methyl-methylamino]-4-cyano-3-[1-(pyrrolidine-1-carbonyl)pyrrolidin-3-yl]pyrazole-1-carbonyl]benzoic acid
SMILES[H]/N=C(\N)c1ccc(CN(C)c2c(C#N)c(C3CCN(C(=O)N4CCCC4)C3)nn2C(=O)c2cccc(C(=O)O)c2)cc1
InChIInChI=1S/C30H32N8O4/c1-35(17-19-7-9-20(10-8-19)26(32)33)27-24(16-31)25(23-11-14-37(18-23)30(42)36-12-2-3-13-36)34-38(27)28(39)21-5-4-6-22(15-21)29(40)41/h4-10,15,23H,2-3,11-14,17-18H2,1H3,(H3,32,33)(H,40,41)
InChIKeyFWXARQCAHGPPBJ-UHFFFAOYSA-N
XLogP3.07
TPSA172.64 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.64
LogP ≤ 53.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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]-4-cyano-3-[1-(pyrrolidine-1-carbonyl)pyrrolidin-3-yl]pyrazole-1-carbonyl]benzoic acid?
The IUPAC name of 3-[5-[(4-carbamimidoylphenyl)methyl-methylamino]-4-cyano-3-[1-(pyrrolidine-1-carbonyl)pyrrolidin-3-yl]pyrazole-1-carbonyl]benzoic acid (CID 150237901) is 3-[5-[(4-carbamimidoylphenyl)methyl-methylamino]-4-cyano-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]-4-cyano-3-[1-(pyrrolidine-1-carbonyl)pyrrolidin-3-yl]pyrazole-1-carbonyl]benzoic acid?
The canonical SMILES for 3-[5-[(4-carbamimidoylphenyl)methyl-methylamino]-4-cyano-3-[1-(pyrrolidine-1-carbonyl)pyrrolidin-3-yl]pyrazole-1-carbonyl]benzoic acid is [H]/N=C(\N)c1ccc(CN(C)c2c(C#N)c(C3CCN(C(=O)N4CCCC4)C3)nn2C(=O)c2cccc(C(=O)O)c2)cc1.
What is the InChIKey of 3-[5-[(4-carbamimidoylphenyl)methyl-methylamino]-4-cyano-3-[1-(pyrrolidine-1-carbonyl)pyrrolidin-3-yl]pyrazole-1-carbonyl]benzoic acid?
The InChIKey is FWXARQCAHGPPBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N8O4/c1-35(17-19-7-9-20(10-8-19)26(32)33)27-24(16-31)25(23-11-14-37(18-23)30(42)36-12-2-3-13-36)34-38(27)28(39)21-5-4-6-22(15-21)29(40)41/h4-10,15,23H,2-3,11-14,17-18H2,1H3,(H3,32,33)(H,40,41).
What are the key properties of 3-[5-[(4-carbamimidoylphenyl)methyl-methylamino]-4-cyano-3-[1-(pyrrolidine-1-carbonyl)pyrrolidin-3-yl]pyrazole-1-carbonyl]benzoic acid?
3-[5-[(4-carbamimidoylphenyl)methyl-methylamino]-4-cyano-3-[1-(pyrrolidine-1-carbonyl)pyrrolidin-3-yl]pyrazole-1-carbonyl]benzoic acid has a molecular weight of 568.64 g/mol, XLogP of 3.07, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(4-carbamimidoylphenyl)methyl-methylamino]-4-cyano-3-[1-(pyrrolidine-1-carbonyl)pyrrolidin-3-yl]pyrazole-1-carbonyl]benzoic acid is sourced from PubChem (CID 150237901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).