3-[5-[(4-carbamimidoylphenyl)methyl-methylamino]-3-[1-(3-hydroxypyrrolidine-1-carbonyl)-4-oxopyrrolidin-3-yl]-4-methoxypyrazole-1-carbonyl]benzoic acid

C30H33N7O7 — CID 146461081

IUPAC3-[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
InChIInChI=1S/C30H33N7O7/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/h3-9,12,21-22,38H,10-11,13-16H2,1-2H3,(H3,31,32)(H,41,42)
InChIKeyUUTAEPCXSFMUPW-UHFFFAOYSA-N
MW603.64 g/mol
LogP1.35
Rot. Bonds8

About 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]-3-[1-(3-hydroxypyrrolidine-1-carbonyl)-4-oxopyrrolidin-3-yl]-4-methoxypyrazole-1-carbonyl]benzoic acid (PubChem CID 146461081) has the molecular formula C30H33N7O7 and a molecular weight of 603.64 g/mol. Its IUPAC name is 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 Name3-[5-[(4-carbamimidoylphenyl)methyl-methylamino]-3-[1-(3-hydroxypyrrolidine-1-carbonyl)-4-oxopyrrolidin-3-yl]-4-methoxypyrazole-1-carbonyl]benzoic acid
PubChem CID146461081
Molecular FormulaC30H33N7O7
Molecular Weight603.64 g/mol
Exact Mass603.24
IUPAC Name3-[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
InChIInChI=1S/C30H33N7O7/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/h3-9,12,21-22,38H,10-11,13-16H2,1-2H3,(H3,31,32)(H,41,42)
InChIKeyUUTAEPCXSFMUPW-UHFFFAOYSA-N
XLogP1.35
TPSA195.38 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500603.64
LogP ≤ 51.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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-(3-hydroxypyrrolidine-1-carbonyl)-4-oxopyrrolidin-3-yl]-4-methoxypyrazole-1-carbonyl]benzoic acid?
The IUPAC name of 3-[5-[(4-carbamimidoylphenyl)methyl-methylamino]-3-[1-(3-hydroxypyrrolidine-1-carbonyl)-4-oxopyrrolidin-3-yl]-4-methoxypyrazole-1-carbonyl]benzoic acid (CID 146461081) is 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]-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]-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.
What is the InChIKey of 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 UUTAEPCXSFMUPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N7O7/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/h3-9,12,21-22,38H,10-11,13-16H2,1-2H3,(H3,31,32)(H,41,42).
What are the key properties of 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]-3-[1-(3-hydroxypyrrolidine-1-carbonyl)-4-oxopyrrolidin-3-yl]-4-methoxypyrazole-1-carbonyl]benzoic acid has a molecular weight of 603.64 g/mol, XLogP of 1.35, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 146461081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).