3-[1-[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]-3-chloro-6-oxo-5-(propan-2-ylamino)pyrazin-2-yl]benzoic acid

C24H25ClN6O4 — CID 10907189

IUPAC3-[1-[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]-3-chloro-6-oxo-5-(propan-2-ylamino)pyrazin-2-yl]benzoic acid
SMILES[H]/N=C(\N)c1ccc(CNC(=O)Cn2c(-c3cccc(C(=O)O)c3)c(Cl)nc(NC(C)C)c2=O)cc1
InChIInChI=1S/C24H25ClN6O4/c1-13(2)29-22-23(33)31(12-18(32)28-11-14-6-8-15(9-7-14)21(26)27)19(20(25)30-22)16-4-3-5-17(10-16)24(34)35/h3-10,13H,11-12H2,1-2H3,(H3,26,27)(H,28,32)(H,29,30)(H,34,35)
InChIKeyDHQDQOMFUWGNEQ-UHFFFAOYSA-N
MW496.96 g/mol
LogP2.68
Rot. Bonds9

About 3-[1-[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]-3-chloro-6-oxo-5-(propan-2-ylamino)pyrazin-2-yl]benzoic acid

3-[1-[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]-3-chloro-6-oxo-5-(propan-2-ylamino)pyrazin-2-yl]benzoic acid (PubChem CID 10907189) has the molecular formula C24H25ClN6O4 and a molecular weight of 496.96 g/mol. Its IUPAC name is 3-[1-[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]-3-chloro-6-oxo-5-(propan-2-ylamino)pyrazin-2-yl]benzoic acid.

Molecular Properties

Compound Name3-[1-[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]-3-chloro-6-oxo-5-(propan-2-ylamino)pyrazin-2-yl]benzoic acid
PubChem CID10907189
Molecular FormulaC24H25ClN6O4
Molecular Weight496.96 g/mol
Exact Mass496.16
IUPAC Name3-[1-[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]-3-chloro-6-oxo-5-(propan-2-ylamino)pyrazin-2-yl]benzoic acid
SMILES[H]/N=C(\N)c1ccc(CNC(=O)Cn2c(-c3cccc(C(=O)O)c3)c(Cl)nc(NC(C)C)c2=O)cc1
InChIInChI=1S/C24H25ClN6O4/c1-13(2)29-22-23(33)31(12-18(32)28-11-14-6-8-15(9-7-14)21(26)27)19(20(25)30-22)16-4-3-5-17(10-16)24(34)35/h3-10,13H,11-12H2,1-2H3,(H3,26,27)(H,28,32)(H,29,30)(H,34,35)
InChIKeyDHQDQOMFUWGNEQ-UHFFFAOYSA-N
XLogP2.68
TPSA163.19 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.96
LogP ≤ 52.68
H-Bond Donors ≤ 55
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-[1-[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]-3-chloro-6-oxo-5-(propan-2-ylamino)pyrazin-2-yl]benzoic acid?
The IUPAC name of 3-[1-[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]-3-chloro-6-oxo-5-(propan-2-ylamino)pyrazin-2-yl]benzoic acid (CID 10907189) is 3-[1-[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]-3-chloro-6-oxo-5-(propan-2-ylamino)pyrazin-2-yl]benzoic acid.
What is the SMILES notation for 3-[1-[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]-3-chloro-6-oxo-5-(propan-2-ylamino)pyrazin-2-yl]benzoic acid?
The canonical SMILES for 3-[1-[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]-3-chloro-6-oxo-5-(propan-2-ylamino)pyrazin-2-yl]benzoic acid is [H]/N=C(\N)c1ccc(CNC(=O)Cn2c(-c3cccc(C(=O)O)c3)c(Cl)nc(NC(C)C)c2=O)cc1.
What is the InChIKey of 3-[1-[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]-3-chloro-6-oxo-5-(propan-2-ylamino)pyrazin-2-yl]benzoic acid?
The InChIKey is DHQDQOMFUWGNEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClN6O4/c1-13(2)29-22-23(33)31(12-18(32)28-11-14-6-8-15(9-7-14)21(26)27)19(20(25)30-22)16-4-3-5-17(10-16)24(34)35/h3-10,13H,11-12H2,1-2H3,(H3,26,27)(H,28,32)(H,29,30)(H,34,35).
What are the key properties of 3-[1-[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]-3-chloro-6-oxo-5-(propan-2-ylamino)pyrazin-2-yl]benzoic acid?
3-[1-[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]-3-chloro-6-oxo-5-(propan-2-ylamino)pyrazin-2-yl]benzoic acid has a molecular weight of 496.96 g/mol, XLogP of 2.68, 9 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]-3-chloro-6-oxo-5-(propan-2-ylamino)pyrazin-2-yl]benzoic acid is sourced from PubChem (CID 10907189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).