2-benzyl-3-[carbamimidoyl(methyl)amino]-N-(5-fluoroisoquinolin-6-yl)propanamide;2-(1-cyclopentyl-5-isoquinolin-6-yl-4-oxopentyl)guanidine;4-(diaminomethylideneamino)-N-isoquinolin-6-yl-3-thiophen-3-ylbutanamide;2-(5-isoquinolin-6-yl-3-methyl-4-oxo-1-thiophen-2-ylpentyl)guanidine;2-(5-isoquinolin-6-yl-4-oxo-3-thiophen-3-ylpentyl)guanidine

C98H109FN22O5S3 — CID 160847306

IUPAC2-benzyl-3-[carbamimidoyl(methyl)amino]-N-(5-fluoroisoquinolin-6-yl)propanamide;2-(1-cyclopentyl-5-isoquinolin-6-yl-4-oxopentyl)guanidine;4-(diaminomethylideneamino)-N-isoquinolin-6-yl-3-thiophen-3-ylbutanamide;2-(5-isoquinolin-6-yl-3-methyl-4-oxo-1-thiophen-2-ylpentyl)guanidine;2-(5-isoquinolin-6-yl-4-oxo-3-thiophen-3-ylpentyl)guanidine
SMILESCC(CC(N=C(N)N)c1cccs1)C(=O)Cc1ccc2cnccc2c1.NC(N)=NC(CCC(=O)Cc1ccc2cnccc2c1)C1CCCC1.NC(N)=NCC(CC(=O)Nc1ccc2cnccc2c1)c1ccsc1.NC(N)=NCCC(C(=O)Cc1ccc2cnccc2c1)c1ccsc1.[H]/N=C(\N)N(C)CC(Cc1ccccc1)C(=O)Nc1ccc2cnccc2c1F
InChIInChI=1S/C21H22FN5O.C20H22N4OS.C20H26N4O.C19H20N4OS.C18H19N5OS/c1-27(21(23)24)13-16(11-14-5-3-2-4-6-14)20(28)26-18-8-7-15-12-25-10-9-17(15)19(18)22;1-13(9-17(24-20(21)22)19-3-2-8-26-19)18(25)11-14-4-5-16-12-23-7-6-15(16)10-14;21-20(22)24-19(15-3-1-2-4-15)8-7-18(25)12-14-5-6-17-13-23-10-9-16(17)11-14;20-19(21)23-7-4-17(16-5-8-25-12-16)18(24)10-13-1-2-15-11-22-6-3-14(15)9-13;19-18(20)22-10-15(14-4-6-25-11-14)8-17(24)23-16-2-1-13-9-21-5-3-12(13)7-16/h2-10,12,16H,11,13H2,1H3,(H3,23,24)(H,26,28);2-8,10,12-13,17H,9,11H2,1H3,(H4,21,22,24);5-6,9-11,13,15,19H,1-4,7-8,12H2,(H4,21,22,24);1-3,5-6,8-9,11-12,17H,4,7,10H2,(H4,20,21,23);1-7,9,11,15H,8,10H2,(H,23,24)(H4,19,20,22)
InChIKeySIUPUMWROJFZKI-UHFFFAOYSA-N
MW1790.30 g/mol
LogP14.94
Rot. Bonds33

About 2-benzyl-3-[carbamimidoyl(methyl)amino]-N-(5-fluoroisoquinolin-6-yl)propanamide;2-(1-cyclopentyl-5-isoquinolin-6-yl-4-oxopentyl)guanidine;4-(diaminomethylideneamino)-N-isoquinolin-6-yl-3-thiophen-3-ylbutanamide;2-(5-isoquinolin-6-yl-3-methyl-4-oxo-1-thiophen-2-ylpentyl)guanidine;2-(5-isoquinolin-6-yl-4-oxo-3-thiophen-3-ylpentyl)guanidine

2-benzyl-3-[carbamimidoyl(methyl)amino]-N-(5-fluoroisoquinolin-6-yl)propanamide;2-(1-cyclopentyl-5-isoquinolin-6-yl-4-oxopentyl)guanidine;4-(diaminomethylideneamino)-N-isoquinolin-6-yl-3-thiophen-3-ylbutanamide;2-(5-isoquinolin-6-yl-3-methyl-4-oxo-1-thiophen-2-ylpentyl)guanidine;2-(5-isoquinolin-6-yl-4-oxo-3-thiophen-3-ylpentyl)guanidine (PubChem CID 160847306) has the molecular formula C98H109FN22O5S3 and a molecular weight of 1790.30 g/mol. Its IUPAC name is 2-benzyl-3-[carbamimidoyl(methyl)amino]-N-(5-fluoroisoquinolin-6-yl)propanamide;2-(1-cyclopentyl-5-isoquinolin-6-yl-4-oxopentyl)guanidine;4-(diaminomethylideneamino)-N-isoquinolin-6-yl-3-thiophen-3-ylbutanamide;2-(5-isoquinolin-6-yl-3-methyl-4-oxo-1-thiophen-2-ylpentyl)guanidine;2-(5-isoquinolin-6-yl-4-oxo-3-thiophen-3-ylpentyl)guanidine.

Molecular Properties

Compound Name2-benzyl-3-[carbamimidoyl(methyl)amino]-N-(5-fluoroisoquinolin-6-yl)propanamide;2-(1-cyclopentyl-5-isoquinolin-6-yl-4-oxopentyl)guanidine;4-(diaminomethylideneamino)-N-isoquinolin-6-yl-3-thiophen-3-ylbutanamide;2-(5-isoquinolin-6-yl-3-methyl-4-oxo-1-thiophen-2-ylpentyl)guanidine;2-(5-isoquinolin-6-yl-4-oxo-3-thiophen-3-ylpentyl)guanidine
PubChem CID160847306
Molecular FormulaC98H109FN22O5S3
Molecular Weight1790.30 g/mol
Exact Mass1788.81
IUPAC Name2-benzyl-3-[carbamimidoyl(methyl)amino]-N-(5-fluoroisoquinolin-6-yl)propanamide;2-(1-cyclopentyl-5-isoquinolin-6-yl-4-oxopentyl)guanidine;4-(diaminomethylideneamino)-N-isoquinolin-6-yl-3-thiophen-3-ylbutanamide;2-(5-isoquinolin-6-yl-3-methyl-4-oxo-1-thiophen-2-ylpentyl)guanidine;2-(5-isoquinolin-6-yl-4-oxo-3-thiophen-3-ylpentyl)guanidine
SMILESCC(CC(N=C(N)N)c1cccs1)C(=O)Cc1ccc2cnccc2c1.NC(N)=NC(CCC(=O)Cc1ccc2cnccc2c1)C1CCCC1.NC(N)=NCC(CC(=O)Nc1ccc2cnccc2c1)c1ccsc1.NC(N)=NCCC(C(=O)Cc1ccc2cnccc2c1)c1ccsc1.[H]/N=C(\N)N(C)CC(Cc1ccccc1)C(=O)Nc1ccc2cnccc2c1F
InChIInChI=1S/C21H22FN5O.C20H22N4OS.C20H26N4O.C19H20N4OS.C18H19N5OS/c1-27(21(23)24)13-16(11-14-5-3-2-4-6-14)20(28)26-18-8-7-15-12-25-10-9-17(15)19(18)22;1-13(9-17(24-20(21)22)19-3-2-8-26-19)18(25)11-14-4-5-16-12-23-7-6-15(16)10-14;21-20(22)24-19(15-3-1-2-4-15)8-7-18(25)12-14-5-6-17-13-23-10-9-16(17)11-14;20-19(21)23-7-4-17(16-5-8-25-12-16)18(24)10-13-1-2-15-11-22-6-3-14(15)9-13;19-18(20)22-10-15(14-4-6-25-11-14)8-17(24)23-16-2-1-13-9-21-5-3-12(13)7-16/h2-10,12,16H,11,13H2,1H3,(H3,23,24)(H,26,28);2-8,10,12-13,17H,9,11H2,1H3,(H4,21,22,24);5-6,9-11,13,15,19H,1-4,7-8,12H2,(H4,21,22,24);1-3,5-6,8-9,11-12,17H,4,7,10H2,(H4,20,21,23);1-7,9,11,15H,8,10H2,(H,23,24)(H4,19,20,22)
InChIKeySIUPUMWROJFZKI-UHFFFAOYSA-N
XLogP14.94
TPSA484.57 Ų
H-Bond Donors12
H-Bond Acceptors18
Rotatable Bonds33
Heavy Atoms129
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001790.30
LogP ≤ 514.94
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze 2-benzyl-3-[carbamimidoyl(methyl)amino]-N-(5-fluoroisoquinolin-6-yl)propanamide;2-(1-cyclopentyl-5-isoquinolin-6-yl-4-oxopentyl)guanidine;4-(diaminomethylideneamino)-N-isoquinolin-6-yl-3-thiophen-3-ylbutanamide;2-(5-isoquinolin-6-yl-3-methyl-4-oxo-1-thiophen-2-ylpentyl)guanidine;2-(5-isoquinolin-6-yl-4-oxo-3-thiophen-3-ylpentyl)guanidine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-3-[carbamimidoyl(methyl)amino]-N-(5-fluoroisoquinolin-6-yl)propanamide;2-(1-cyclopentyl-5-isoquinolin-6-yl-4-oxopentyl)guanidine;4-(diaminomethylideneamino)-N-isoquinolin-6-yl-3-thiophen-3-ylbutanamide;2-(5-isoquinolin-6-yl-3-methyl-4-oxo-1-thiophen-2-ylpentyl)guanidine;2-(5-isoquinolin-6-yl-4-oxo-3-thiophen-3-ylpentyl)guanidine?
The IUPAC name of 2-benzyl-3-[carbamimidoyl(methyl)amino]-N-(5-fluoroisoquinolin-6-yl)propanamide;2-(1-cyclopentyl-5-isoquinolin-6-yl-4-oxopentyl)guanidine;4-(diaminomethylideneamino)-N-isoquinolin-6-yl-3-thiophen-3-ylbutanamide;2-(5-isoquinolin-6-yl-3-methyl-4-oxo-1-thiophen-2-ylpentyl)guanidine;2-(5-isoquinolin-6-yl-4-oxo-3-thiophen-3-ylpentyl)guanidine (CID 160847306) is 2-benzyl-3-[carbamimidoyl(methyl)amino]-N-(5-fluoroisoquinolin-6-yl)propanamide;2-(1-cyclopentyl-5-isoquinolin-6-yl-4-oxopentyl)guanidine;4-(diaminomethylideneamino)-N-isoquinolin-6-yl-3-thiophen-3-ylbutanamide;2-(5-isoquinolin-6-yl-3-methyl-4-oxo-1-thiophen-2-ylpentyl)guanidine;2-(5-isoquinolin-6-yl-4-oxo-3-thiophen-3-ylpentyl)guanidine.
What is the SMILES notation for 2-benzyl-3-[carbamimidoyl(methyl)amino]-N-(5-fluoroisoquinolin-6-yl)propanamide;2-(1-cyclopentyl-5-isoquinolin-6-yl-4-oxopentyl)guanidine;4-(diaminomethylideneamino)-N-isoquinolin-6-yl-3-thiophen-3-ylbutanamide;2-(5-isoquinolin-6-yl-3-methyl-4-oxo-1-thiophen-2-ylpentyl)guanidine;2-(5-isoquinolin-6-yl-4-oxo-3-thiophen-3-ylpentyl)guanidine?
The canonical SMILES for 2-benzyl-3-[carbamimidoyl(methyl)amino]-N-(5-fluoroisoquinolin-6-yl)propanamide;2-(1-cyclopentyl-5-isoquinolin-6-yl-4-oxopentyl)guanidine;4-(diaminomethylideneamino)-N-isoquinolin-6-yl-3-thiophen-3-ylbutanamide;2-(5-isoquinolin-6-yl-3-methyl-4-oxo-1-thiophen-2-ylpentyl)guanidine;2-(5-isoquinolin-6-yl-4-oxo-3-thiophen-3-ylpentyl)guanidine is CC(CC(N=C(N)N)c1cccs1)C(=O)Cc1ccc2cnccc2c1.NC(N)=NC(CCC(=O)Cc1ccc2cnccc2c1)C1CCCC1.NC(N)=NCC(CC(=O)Nc1ccc2cnccc2c1)c1ccsc1.NC(N)=NCCC(C(=O)Cc1ccc2cnccc2c1)c1ccsc1.[H]/N=C(\N)N(C)CC(Cc1ccccc1)C(=O)Nc1ccc2cnccc2c1F.
What is the InChIKey of 2-benzyl-3-[carbamimidoyl(methyl)amino]-N-(5-fluoroisoquinolin-6-yl)propanamide;2-(1-cyclopentyl-5-isoquinolin-6-yl-4-oxopentyl)guanidine;4-(diaminomethylideneamino)-N-isoquinolin-6-yl-3-thiophen-3-ylbutanamide;2-(5-isoquinolin-6-yl-3-methyl-4-oxo-1-thiophen-2-ylpentyl)guanidine;2-(5-isoquinolin-6-yl-4-oxo-3-thiophen-3-ylpentyl)guanidine?
The InChIKey is SIUPUMWROJFZKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN5O.C20H22N4OS.C20H26N4O.C19H20N4OS.C18H19N5OS/c1-27(21(23)24)13-16(11-14-5-3-2-4-6-14)20(28)26-18-8-7-15-12-25-10-9-17(15)19(18)22;1-13(9-17(24-20(21)22)19-3-2-8-26-19)18(25)11-14-4-5-16-12-23-7-6-15(16)10-14;21-20(22)24-19(15-3-1-2-4-15)8-7-18(25)12-14-5-6-17-13-23-10-9-16(17)11-14;20-19(21)23-7-4-17(16-5-8-25-12-16)18(24)10-13-1-2-15-11-22-6-3-14(15)9-13;19-18(20)22-10-15(14-4-6-25-11-14)8-17(24)23-16-2-1-13-9-21-5-3-12(13)7-16/h2-10,12,16H,11,13H2,1H3,(H3,23,24)(H,26,28);2-8,10,12-13,17H,9,11H2,1H3,(H4,21,22,24);5-6,9-11,13,15,19H,1-4,7-8,12H2,(H4,21,22,24);1-3,5-6,8-9,11-12,17H,4,7,10H2,(H4,20,21,23);1-7,9,11,15H,8,10H2,(H,23,24)(H4,19,20,22).
What are the key properties of 2-benzyl-3-[carbamimidoyl(methyl)amino]-N-(5-fluoroisoquinolin-6-yl)propanamide;2-(1-cyclopentyl-5-isoquinolin-6-yl-4-oxopentyl)guanidine;4-(diaminomethylideneamino)-N-isoquinolin-6-yl-3-thiophen-3-ylbutanamide;2-(5-isoquinolin-6-yl-3-methyl-4-oxo-1-thiophen-2-ylpentyl)guanidine;2-(5-isoquinolin-6-yl-4-oxo-3-thiophen-3-ylpentyl)guanidine?
2-benzyl-3-[carbamimidoyl(methyl)amino]-N-(5-fluoroisoquinolin-6-yl)propanamide;2-(1-cyclopentyl-5-isoquinolin-6-yl-4-oxopentyl)guanidine;4-(diaminomethylideneamino)-N-isoquinolin-6-yl-3-thiophen-3-ylbutanamide;2-(5-isoquinolin-6-yl-3-methyl-4-oxo-1-thiophen-2-ylpentyl)guanidine;2-(5-isoquinolin-6-yl-4-oxo-3-thiophen-3-ylpentyl)guanidine has a molecular weight of 1790.30 g/mol, XLogP of 14.94, 33 rotatable bonds, 12 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-3-[carbamimidoyl(methyl)amino]-N-(5-fluoroisoquinolin-6-yl)propanamide;2-(1-cyclopentyl-5-isoquinolin-6-yl-4-oxopentyl)guanidine;4-(diaminomethylideneamino)-N-isoquinolin-6-yl-3-thiophen-3-ylbutanamide;2-(5-isoquinolin-6-yl-3-methyl-4-oxo-1-thiophen-2-ylpentyl)guanidine;2-(5-isoquinolin-6-yl-4-oxo-3-thiophen-3-ylpentyl)guanidine is sourced from PubChem (CID 160847306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).