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

C113H125FN30O7S4 — CID 161332813

IUPAC2-benzyl-3-[carbamimidoyl(methyl)amino]-N-(5-fluoroisoquinolin-6-yl)propanamide;4-cyclopentyl-4-(diaminomethylideneamino)-N-isoquinolin-6-ylbutanamide;4-(diaminomethylideneamino)-N-isoquinolin-6-yl-2-methyl-4-thiophen-2-ylbutanamide;4-(diaminomethylideneamino)-N-isoquinolin-6-yl-2-thiophen-3-ylbutanamide;4-(diaminomethylideneamino)-N-isoquinolin-6-yl-3-thiophen-3-ylbutanamide;4-(diaminomethylideneamino)-N-(1-oxo-2H-isoquinolin-6-yl)-4-thiophen-2-ylbutanamide
SMILESCC(CC(N=C(N)N)c1cccs1)C(=O)Nc1ccc2cnccc2c1.NC(N)=NC(CCC(=O)Nc1ccc2c(=O)[nH]ccc2c1)c1cccs1.NC(N)=NC(CCC(=O)Nc1ccc2cnccc2c1)C1CCCC1.NC(N)=NCC(CC(=O)Nc1ccc2cnccc2c1)c1ccsc1.NC(N)=NCCC(C(=O)Nc1ccc2cnccc2c1)c1ccsc1.[H]/N=C(\N)N(C)CC(Cc1ccccc1)C(=O)Nc1ccc2cnccc2c1F
InChIInChI=1S/C21H22FN5O.C19H21N5OS.C19H25N5O.C18H19N5O2S.2C18H19N5OS/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;1-12(9-16(24-19(20)21)17-3-2-8-26-17)18(25)23-15-5-4-14-11-22-7-6-13(14)10-15;20-19(21)24-17(13-3-1-2-4-13)7-8-18(25)23-16-6-5-15-12-22-10-9-14(15)11-16;19-18(20)23-14(15-2-1-9-26-15)5-6-16(24)22-12-3-4-13-11(10-12)7-8-21-17(13)25;19-18(20)22-7-4-16(14-5-8-25-11-14)17(24)23-15-2-1-13-10-21-6-3-12(13)9-15;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);2-8,10-12,16H,9H2,1H3,(H,23,25)(H4,20,21,24);5-6,9-13,17H,1-4,7-8H2,(H,23,25)(H4,20,21,24);1-4,7-10,14H,5-6H2,(H,21,25)(H,22,24)(H4,19,20,23);1-3,5-6,8-11,16H,4,7H2,(H,23,24)(H4,19,20,22);1-7,9,11,15H,8,10H2,(H,23,24)(H4,19,20,22)
InChIKeyVLQKOBXMSGKAEO-UHFFFAOYSA-N
MW2162.71 g/mol
LogP16.75
Rot. Bonds36

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

2-benzyl-3-[carbamimidoyl(methyl)amino]-N-(5-fluoroisoquinolin-6-yl)propanamide;4-cyclopentyl-4-(diaminomethylideneamino)-N-isoquinolin-6-ylbutanamide;4-(diaminomethylideneamino)-N-isoquinolin-6-yl-2-methyl-4-thiophen-2-ylbutanamide;4-(diaminomethylideneamino)-N-isoquinolin-6-yl-2-thiophen-3-ylbutanamide;4-(diaminomethylideneamino)-N-isoquinolin-6-yl-3-thiophen-3-ylbutanamide;4-(diaminomethylideneamino)-N-(1-oxo-2H-isoquinolin-6-yl)-4-thiophen-2-ylbutanamide (PubChem CID 161332813) has the molecular formula C113H125FN30O7S4 and a molecular weight of 2162.71 g/mol. Its IUPAC name is 2-benzyl-3-[carbamimidoyl(methyl)amino]-N-(5-fluoroisoquinolin-6-yl)propanamide;4-cyclopentyl-4-(diaminomethylideneamino)-N-isoquinolin-6-ylbutanamide;4-(diaminomethylideneamino)-N-isoquinolin-6-yl-2-methyl-4-thiophen-2-ylbutanamide;4-(diaminomethylideneamino)-N-isoquinolin-6-yl-2-thiophen-3-ylbutanamide;4-(diaminomethylideneamino)-N-isoquinolin-6-yl-3-thiophen-3-ylbutanamide;4-(diaminomethylideneamino)-N-(1-oxo-2H-isoquinolin-6-yl)-4-thiophen-2-ylbutanamide.

Molecular Properties

Compound Name2-benzyl-3-[carbamimidoyl(methyl)amino]-N-(5-fluoroisoquinolin-6-yl)propanamide;4-cyclopentyl-4-(diaminomethylideneamino)-N-isoquinolin-6-ylbutanamide;4-(diaminomethylideneamino)-N-isoquinolin-6-yl-2-methyl-4-thiophen-2-ylbutanamide;4-(diaminomethylideneamino)-N-isoquinolin-6-yl-2-thiophen-3-ylbutanamide;4-(diaminomethylideneamino)-N-isoquinolin-6-yl-3-thiophen-3-ylbutanamide;4-(diaminomethylideneamino)-N-(1-oxo-2H-isoquinolin-6-yl)-4-thiophen-2-ylbutanamide
PubChem CID161332813
Molecular FormulaC113H125FN30O7S4
Molecular Weight2162.71 g/mol
Exact Mass2160.92
IUPAC Name2-benzyl-3-[carbamimidoyl(methyl)amino]-N-(5-fluoroisoquinolin-6-yl)propanamide;4-cyclopentyl-4-(diaminomethylideneamino)-N-isoquinolin-6-ylbutanamide;4-(diaminomethylideneamino)-N-isoquinolin-6-yl-2-methyl-4-thiophen-2-ylbutanamide;4-(diaminomethylideneamino)-N-isoquinolin-6-yl-2-thiophen-3-ylbutanamide;4-(diaminomethylideneamino)-N-isoquinolin-6-yl-3-thiophen-3-ylbutanamide;4-(diaminomethylideneamino)-N-(1-oxo-2H-isoquinolin-6-yl)-4-thiophen-2-ylbutanamide
SMILESCC(CC(N=C(N)N)c1cccs1)C(=O)Nc1ccc2cnccc2c1.NC(N)=NC(CCC(=O)Nc1ccc2c(=O)[nH]ccc2c1)c1cccs1.NC(N)=NC(CCC(=O)Nc1ccc2cnccc2c1)C1CCCC1.NC(N)=NCC(CC(=O)Nc1ccc2cnccc2c1)c1ccsc1.NC(N)=NCCC(C(=O)Nc1ccc2cnccc2c1)c1ccsc1.[H]/N=C(\N)N(C)CC(Cc1ccccc1)C(=O)Nc1ccc2cnccc2c1F
InChIInChI=1S/C21H22FN5O.C19H21N5OS.C19H25N5O.C18H19N5O2S.2C18H19N5OS/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;1-12(9-16(24-19(20)21)17-3-2-8-26-17)18(25)23-15-5-4-14-11-22-7-6-13(14)10-15;20-19(21)24-17(13-3-1-2-4-13)7-8-18(25)23-16-6-5-15-12-22-10-9-14(15)11-16;19-18(20)23-14(15-2-1-9-26-15)5-6-16(24)22-12-3-4-13-11(10-12)7-8-21-17(13)25;19-18(20)22-7-4-16(14-5-8-25-11-14)17(24)23-15-2-1-13-10-21-6-3-12(13)9-15;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);2-8,10-12,16H,9H2,1H3,(H,23,25)(H4,20,21,24);5-6,9-13,17H,1-4,7-8H2,(H,23,25)(H4,20,21,24);1-4,7-10,14H,5-6H2,(H,21,25)(H,22,24)(H4,19,20,23);1-3,5-6,8-11,16H,4,7H2,(H,23,24)(H4,19,20,22);1-7,9,11,15H,8,10H2,(H,23,24)(H4,19,20,22)
InChIKeyVLQKOBXMSGKAEO-UHFFFAOYSA-N
XLogP16.75
TPSA647.02 Ų
H-Bond Donors19
H-Bond Acceptors22
Rotatable Bonds36
Heavy Atoms155
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002162.71
LogP ≤ 516.75
H-Bond Donors ≤ 519
H-Bond Acceptors ≤ 1022

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;4-cyclopentyl-4-(diaminomethylideneamino)-N-isoquinolin-6-ylbutanamide;4-(diaminomethylideneamino)-N-isoquinolin-6-yl-2-methyl-4-thiophen-2-ylbutanamide;4-(diaminomethylideneamino)-N-isoquinolin-6-yl-2-thiophen-3-ylbutanamide;4-(diaminomethylideneamino)-N-isoquinolin-6-yl-3-thiophen-3-ylbutanamide;4-(diaminomethylideneamino)-N-(1-oxo-2H-isoquinolin-6-yl)-4-thiophen-2-ylbutanamide 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;4-cyclopentyl-4-(diaminomethylideneamino)-N-isoquinolin-6-ylbutanamide;4-(diaminomethylideneamino)-N-isoquinolin-6-yl-2-methyl-4-thiophen-2-ylbutanamide;4-(diaminomethylideneamino)-N-isoquinolin-6-yl-2-thiophen-3-ylbutanamide;4-(diaminomethylideneamino)-N-isoquinolin-6-yl-3-thiophen-3-ylbutanamide;4-(diaminomethylideneamino)-N-(1-oxo-2H-isoquinolin-6-yl)-4-thiophen-2-ylbutanamide?
The IUPAC name of 2-benzyl-3-[carbamimidoyl(methyl)amino]-N-(5-fluoroisoquinolin-6-yl)propanamide;4-cyclopentyl-4-(diaminomethylideneamino)-N-isoquinolin-6-ylbutanamide;4-(diaminomethylideneamino)-N-isoquinolin-6-yl-2-methyl-4-thiophen-2-ylbutanamide;4-(diaminomethylideneamino)-N-isoquinolin-6-yl-2-thiophen-3-ylbutanamide;4-(diaminomethylideneamino)-N-isoquinolin-6-yl-3-thiophen-3-ylbutanamide;4-(diaminomethylideneamino)-N-(1-oxo-2H-isoquinolin-6-yl)-4-thiophen-2-ylbutanamide (CID 161332813) is 2-benzyl-3-[carbamimidoyl(methyl)amino]-N-(5-fluoroisoquinolin-6-yl)propanamide;4-cyclopentyl-4-(diaminomethylideneamino)-N-isoquinolin-6-ylbutanamide;4-(diaminomethylideneamino)-N-isoquinolin-6-yl-2-methyl-4-thiophen-2-ylbutanamide;4-(diaminomethylideneamino)-N-isoquinolin-6-yl-2-thiophen-3-ylbutanamide;4-(diaminomethylideneamino)-N-isoquinolin-6-yl-3-thiophen-3-ylbutanamide;4-(diaminomethylideneamino)-N-(1-oxo-2H-isoquinolin-6-yl)-4-thiophen-2-ylbutanamide.
What is the SMILES notation for 2-benzyl-3-[carbamimidoyl(methyl)amino]-N-(5-fluoroisoquinolin-6-yl)propanamide;4-cyclopentyl-4-(diaminomethylideneamino)-N-isoquinolin-6-ylbutanamide;4-(diaminomethylideneamino)-N-isoquinolin-6-yl-2-methyl-4-thiophen-2-ylbutanamide;4-(diaminomethylideneamino)-N-isoquinolin-6-yl-2-thiophen-3-ylbutanamide;4-(diaminomethylideneamino)-N-isoquinolin-6-yl-3-thiophen-3-ylbutanamide;4-(diaminomethylideneamino)-N-(1-oxo-2H-isoquinolin-6-yl)-4-thiophen-2-ylbutanamide?
The canonical SMILES for 2-benzyl-3-[carbamimidoyl(methyl)amino]-N-(5-fluoroisoquinolin-6-yl)propanamide;4-cyclopentyl-4-(diaminomethylideneamino)-N-isoquinolin-6-ylbutanamide;4-(diaminomethylideneamino)-N-isoquinolin-6-yl-2-methyl-4-thiophen-2-ylbutanamide;4-(diaminomethylideneamino)-N-isoquinolin-6-yl-2-thiophen-3-ylbutanamide;4-(diaminomethylideneamino)-N-isoquinolin-6-yl-3-thiophen-3-ylbutanamide;4-(diaminomethylideneamino)-N-(1-oxo-2H-isoquinolin-6-yl)-4-thiophen-2-ylbutanamide is CC(CC(N=C(N)N)c1cccs1)C(=O)Nc1ccc2cnccc2c1.NC(N)=NC(CCC(=O)Nc1ccc2c(=O)[nH]ccc2c1)c1cccs1.NC(N)=NC(CCC(=O)Nc1ccc2cnccc2c1)C1CCCC1.NC(N)=NCC(CC(=O)Nc1ccc2cnccc2c1)c1ccsc1.NC(N)=NCCC(C(=O)Nc1ccc2cnccc2c1)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;4-cyclopentyl-4-(diaminomethylideneamino)-N-isoquinolin-6-ylbutanamide;4-(diaminomethylideneamino)-N-isoquinolin-6-yl-2-methyl-4-thiophen-2-ylbutanamide;4-(diaminomethylideneamino)-N-isoquinolin-6-yl-2-thiophen-3-ylbutanamide;4-(diaminomethylideneamino)-N-isoquinolin-6-yl-3-thiophen-3-ylbutanamide;4-(diaminomethylideneamino)-N-(1-oxo-2H-isoquinolin-6-yl)-4-thiophen-2-ylbutanamide?
The InChIKey is VLQKOBXMSGKAEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN5O.C19H21N5OS.C19H25N5O.C18H19N5O2S.2C18H19N5OS/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;1-12(9-16(24-19(20)21)17-3-2-8-26-17)18(25)23-15-5-4-14-11-22-7-6-13(14)10-15;20-19(21)24-17(13-3-1-2-4-13)7-8-18(25)23-16-6-5-15-12-22-10-9-14(15)11-16;19-18(20)23-14(15-2-1-9-26-15)5-6-16(24)22-12-3-4-13-11(10-12)7-8-21-17(13)25;19-18(20)22-7-4-16(14-5-8-25-11-14)17(24)23-15-2-1-13-10-21-6-3-12(13)9-15;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);2-8,10-12,16H,9H2,1H3,(H,23,25)(H4,20,21,24);5-6,9-13,17H,1-4,7-8H2,(H,23,25)(H4,20,21,24);1-4,7-10,14H,5-6H2,(H,21,25)(H,22,24)(H4,19,20,23);1-3,5-6,8-11,16H,4,7H2,(H,23,24)(H4,19,20,22);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;4-cyclopentyl-4-(diaminomethylideneamino)-N-isoquinolin-6-ylbutanamide;4-(diaminomethylideneamino)-N-isoquinolin-6-yl-2-methyl-4-thiophen-2-ylbutanamide;4-(diaminomethylideneamino)-N-isoquinolin-6-yl-2-thiophen-3-ylbutanamide;4-(diaminomethylideneamino)-N-isoquinolin-6-yl-3-thiophen-3-ylbutanamide;4-(diaminomethylideneamino)-N-(1-oxo-2H-isoquinolin-6-yl)-4-thiophen-2-ylbutanamide?
2-benzyl-3-[carbamimidoyl(methyl)amino]-N-(5-fluoroisoquinolin-6-yl)propanamide;4-cyclopentyl-4-(diaminomethylideneamino)-N-isoquinolin-6-ylbutanamide;4-(diaminomethylideneamino)-N-isoquinolin-6-yl-2-methyl-4-thiophen-2-ylbutanamide;4-(diaminomethylideneamino)-N-isoquinolin-6-yl-2-thiophen-3-ylbutanamide;4-(diaminomethylideneamino)-N-isoquinolin-6-yl-3-thiophen-3-ylbutanamide;4-(diaminomethylideneamino)-N-(1-oxo-2H-isoquinolin-6-yl)-4-thiophen-2-ylbutanamide has a molecular weight of 2162.71 g/mol, XLogP of 16.75, 36 rotatable bonds, 19 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-3-[carbamimidoyl(methyl)amino]-N-(5-fluoroisoquinolin-6-yl)propanamide;4-cyclopentyl-4-(diaminomethylideneamino)-N-isoquinolin-6-ylbutanamide;4-(diaminomethylideneamino)-N-isoquinolin-6-yl-2-methyl-4-thiophen-2-ylbutanamide;4-(diaminomethylideneamino)-N-isoquinolin-6-yl-2-thiophen-3-ylbutanamide;4-(diaminomethylideneamino)-N-isoquinolin-6-yl-3-thiophen-3-ylbutanamide;4-(diaminomethylideneamino)-N-(1-oxo-2H-isoquinolin-6-yl)-4-thiophen-2-ylbutanamide is sourced from PubChem (CID 161332813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).