(2S)-3-amino-N-(1-aminoisoquinolin-6-yl)-2-phenylpropanamide;4-amino-N-isoquinolin-6-yl-3-methyl-4-thiophen-2-ylbutanamide;2-benzyl-3-(dimethylamino)-N-(5-fluoroisoquinolin-6-yl)butanamide;4-(diaminomethylideneamino)-N-isoquinolin-6-yl-4-thiophen-2-ylbutanamide;2-(4-fluorophenyl)-N-isoquinolin-6-yl-3-piperazin-1-ylpropanamide

C98H103F2N19O5S2 — CID 158921427

IUPAC(2S)-3-amino-N-(1-aminoisoquinolin-6-yl)-2-phenylpropanamide;4-amino-N-isoquinolin-6-yl-3-methyl-4-thiophen-2-ylbutanamide;2-benzyl-3-(dimethylamino)-N-(5-fluoroisoquinolin-6-yl)butanamide;4-(diaminomethylideneamino)-N-isoquinolin-6-yl-4-thiophen-2-ylbutanamide;2-(4-fluorophenyl)-N-isoquinolin-6-yl-3-piperazin-1-ylpropanamide
SMILESCC(C(Cc1ccccc1)C(=O)Nc1ccc2cnccc2c1F)N(C)C.CC(CC(=O)Nc1ccc2cnccc2c1)C(N)c1cccs1.NC(N)=NC(CCC(=O)Nc1ccc2cnccc2c1)c1cccs1.NC[C@@H](C(=O)Nc1ccc2c(N)nccc2c1)c1ccccc1.O=C(Nc1ccc2cnccc2c1)C(CN1CCNCC1)c1ccc(F)cc1
InChIInChI=1S/C22H23FN4O.C22H24FN3O.C18H19N5OS.C18H18N4O.C18H19N3OS/c23-19-4-1-16(2-5-19)21(15-27-11-9-24-10-12-27)22(28)26-20-6-3-18-14-25-8-7-17(18)13-20;1-15(26(2)3)19(13-16-7-5-4-6-8-16)22(27)25-20-10-9-17-14-24-12-11-18(17)21(20)23;19-18(20)23-15(16-2-1-9-25-16)5-6-17(24)22-14-4-3-13-11-21-8-7-12(13)10-14;19-11-16(12-4-2-1-3-5-12)18(23)22-14-6-7-15-13(10-14)8-9-21-17(15)20;1-12(18(19)16-3-2-8-23-16)9-17(22)21-15-5-4-14-11-20-7-6-13(14)10-15/h1-8,13-14,21,24H,9-12,15H2,(H,26,28);4-12,14-15,19H,13H2,1-3H3,(H,25,27);1-4,7-11,15H,5-6H2,(H,22,24)(H4,19,20,23);1-10,16H,11,19H2,(H2,20,21)(H,22,23);2-8,10-12,18H,9,19H2,1H3,(H,21,22)/t;;;16-;/m...1./s1
InChIKeyJHWPRVVKRMGRDG-SWDNXIDPSA-N
MW1729.16 g/mol
LogP16.61
Rot. Bonds26

About (2S)-3-amino-N-(1-aminoisoquinolin-6-yl)-2-phenylpropanamide;4-amino-N-isoquinolin-6-yl-3-methyl-4-thiophen-2-ylbutanamide;2-benzyl-3-(dimethylamino)-N-(5-fluoroisoquinolin-6-yl)butanamide;4-(diaminomethylideneamino)-N-isoquinolin-6-yl-4-thiophen-2-ylbutanamide;2-(4-fluorophenyl)-N-isoquinolin-6-yl-3-piperazin-1-ylpropanamide

(2S)-3-amino-N-(1-aminoisoquinolin-6-yl)-2-phenylpropanamide;4-amino-N-isoquinolin-6-yl-3-methyl-4-thiophen-2-ylbutanamide;2-benzyl-3-(dimethylamino)-N-(5-fluoroisoquinolin-6-yl)butanamide;4-(diaminomethylideneamino)-N-isoquinolin-6-yl-4-thiophen-2-ylbutanamide;2-(4-fluorophenyl)-N-isoquinolin-6-yl-3-piperazin-1-ylpropanamide (PubChem CID 158921427) has the molecular formula C98H103F2N19O5S2 and a molecular weight of 1729.16 g/mol. Its IUPAC name is (2S)-3-amino-N-(1-aminoisoquinolin-6-yl)-2-phenylpropanamide;4-amino-N-isoquinolin-6-yl-3-methyl-4-thiophen-2-ylbutanamide;2-benzyl-3-(dimethylamino)-N-(5-fluoroisoquinolin-6-yl)butanamide;4-(diaminomethylideneamino)-N-isoquinolin-6-yl-4-thiophen-2-ylbutanamide;2-(4-fluorophenyl)-N-isoquinolin-6-yl-3-piperazin-1-ylpropanamide.

Molecular Properties

Compound Name(2S)-3-amino-N-(1-aminoisoquinolin-6-yl)-2-phenylpropanamide;4-amino-N-isoquinolin-6-yl-3-methyl-4-thiophen-2-ylbutanamide;2-benzyl-3-(dimethylamino)-N-(5-fluoroisoquinolin-6-yl)butanamide;4-(diaminomethylideneamino)-N-isoquinolin-6-yl-4-thiophen-2-ylbutanamide;2-(4-fluorophenyl)-N-isoquinolin-6-yl-3-piperazin-1-ylpropanamide
PubChem CID158921427
Molecular FormulaC98H103F2N19O5S2
Molecular Weight1729.16 g/mol
Exact Mass1727.78
IUPAC Name(2S)-3-amino-N-(1-aminoisoquinolin-6-yl)-2-phenylpropanamide;4-amino-N-isoquinolin-6-yl-3-methyl-4-thiophen-2-ylbutanamide;2-benzyl-3-(dimethylamino)-N-(5-fluoroisoquinolin-6-yl)butanamide;4-(diaminomethylideneamino)-N-isoquinolin-6-yl-4-thiophen-2-ylbutanamide;2-(4-fluorophenyl)-N-isoquinolin-6-yl-3-piperazin-1-ylpropanamide
SMILESCC(C(Cc1ccccc1)C(=O)Nc1ccc2cnccc2c1F)N(C)C.CC(CC(=O)Nc1ccc2cnccc2c1)C(N)c1cccs1.NC(N)=NC(CCC(=O)Nc1ccc2cnccc2c1)c1cccs1.NC[C@@H](C(=O)Nc1ccc2c(N)nccc2c1)c1ccccc1.O=C(Nc1ccc2cnccc2c1)C(CN1CCNCC1)c1ccc(F)cc1
InChIInChI=1S/C22H23FN4O.C22H24FN3O.C18H19N5OS.C18H18N4O.C18H19N3OS/c23-19-4-1-16(2-5-19)21(15-27-11-9-24-10-12-27)22(28)26-20-6-3-18-14-25-8-7-17(18)13-20;1-15(26(2)3)19(13-16-7-5-4-6-8-16)22(27)25-20-10-9-17-14-24-12-11-18(17)21(20)23;19-18(20)23-15(16-2-1-9-25-16)5-6-17(24)22-14-4-3-13-11-21-8-7-12(13)10-14;19-11-16(12-4-2-1-3-5-12)18(23)22-14-6-7-15-13(10-14)8-9-21-17(15)20;1-12(18(19)16-3-2-8-23-16)9-17(22)21-15-5-4-14-11-20-7-6-13(14)10-15/h1-8,13-14,21,24H,9-12,15H2,(H,26,28);4-12,14-15,19H,13H2,1-3H3,(H,25,27);1-4,7-11,15H,5-6H2,(H,22,24)(H4,19,20,23);1-10,16H,11,19H2,(H2,20,21)(H,22,23);2-8,10-12,18H,9,19H2,1H3,(H,21,22)/t;;;16-;/m...1./s1
InChIKeyJHWPRVVKRMGRDG-SWDNXIDPSA-N
XLogP16.61
TPSA370.92 Ų
H-Bond Donors11
H-Bond Acceptors19
Rotatable Bonds26
Heavy Atoms126
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001729.16
LogP ≤ 516.61
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

Analyze (2S)-3-amino-N-(1-aminoisoquinolin-6-yl)-2-phenylpropanamide;4-amino-N-isoquinolin-6-yl-3-methyl-4-thiophen-2-ylbutanamide;2-benzyl-3-(dimethylamino)-N-(5-fluoroisoquinolin-6-yl)butanamide;4-(diaminomethylideneamino)-N-isoquinolin-6-yl-4-thiophen-2-ylbutanamide;2-(4-fluorophenyl)-N-isoquinolin-6-yl-3-piperazin-1-ylpropanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-amino-N-(1-aminoisoquinolin-6-yl)-2-phenylpropanamide;4-amino-N-isoquinolin-6-yl-3-methyl-4-thiophen-2-ylbutanamide;2-benzyl-3-(dimethylamino)-N-(5-fluoroisoquinolin-6-yl)butanamide;4-(diaminomethylideneamino)-N-isoquinolin-6-yl-4-thiophen-2-ylbutanamide;2-(4-fluorophenyl)-N-isoquinolin-6-yl-3-piperazin-1-ylpropanamide?
The IUPAC name of (2S)-3-amino-N-(1-aminoisoquinolin-6-yl)-2-phenylpropanamide;4-amino-N-isoquinolin-6-yl-3-methyl-4-thiophen-2-ylbutanamide;2-benzyl-3-(dimethylamino)-N-(5-fluoroisoquinolin-6-yl)butanamide;4-(diaminomethylideneamino)-N-isoquinolin-6-yl-4-thiophen-2-ylbutanamide;2-(4-fluorophenyl)-N-isoquinolin-6-yl-3-piperazin-1-ylpropanamide (CID 158921427) is (2S)-3-amino-N-(1-aminoisoquinolin-6-yl)-2-phenylpropanamide;4-amino-N-isoquinolin-6-yl-3-methyl-4-thiophen-2-ylbutanamide;2-benzyl-3-(dimethylamino)-N-(5-fluoroisoquinolin-6-yl)butanamide;4-(diaminomethylideneamino)-N-isoquinolin-6-yl-4-thiophen-2-ylbutanamide;2-(4-fluorophenyl)-N-isoquinolin-6-yl-3-piperazin-1-ylpropanamide.
What is the SMILES notation for (2S)-3-amino-N-(1-aminoisoquinolin-6-yl)-2-phenylpropanamide;4-amino-N-isoquinolin-6-yl-3-methyl-4-thiophen-2-ylbutanamide;2-benzyl-3-(dimethylamino)-N-(5-fluoroisoquinolin-6-yl)butanamide;4-(diaminomethylideneamino)-N-isoquinolin-6-yl-4-thiophen-2-ylbutanamide;2-(4-fluorophenyl)-N-isoquinolin-6-yl-3-piperazin-1-ylpropanamide?
The canonical SMILES for (2S)-3-amino-N-(1-aminoisoquinolin-6-yl)-2-phenylpropanamide;4-amino-N-isoquinolin-6-yl-3-methyl-4-thiophen-2-ylbutanamide;2-benzyl-3-(dimethylamino)-N-(5-fluoroisoquinolin-6-yl)butanamide;4-(diaminomethylideneamino)-N-isoquinolin-6-yl-4-thiophen-2-ylbutanamide;2-(4-fluorophenyl)-N-isoquinolin-6-yl-3-piperazin-1-ylpropanamide is CC(C(Cc1ccccc1)C(=O)Nc1ccc2cnccc2c1F)N(C)C.CC(CC(=O)Nc1ccc2cnccc2c1)C(N)c1cccs1.NC(N)=NC(CCC(=O)Nc1ccc2cnccc2c1)c1cccs1.NC[C@@H](C(=O)Nc1ccc2c(N)nccc2c1)c1ccccc1.O=C(Nc1ccc2cnccc2c1)C(CN1CCNCC1)c1ccc(F)cc1.
What is the InChIKey of (2S)-3-amino-N-(1-aminoisoquinolin-6-yl)-2-phenylpropanamide;4-amino-N-isoquinolin-6-yl-3-methyl-4-thiophen-2-ylbutanamide;2-benzyl-3-(dimethylamino)-N-(5-fluoroisoquinolin-6-yl)butanamide;4-(diaminomethylideneamino)-N-isoquinolin-6-yl-4-thiophen-2-ylbutanamide;2-(4-fluorophenyl)-N-isoquinolin-6-yl-3-piperazin-1-ylpropanamide?
The InChIKey is JHWPRVVKRMGRDG-SWDNXIDPSA-N. The full InChI is InChI=1S/C22H23FN4O.C22H24FN3O.C18H19N5OS.C18H18N4O.C18H19N3OS/c23-19-4-1-16(2-5-19)21(15-27-11-9-24-10-12-27)22(28)26-20-6-3-18-14-25-8-7-17(18)13-20;1-15(26(2)3)19(13-16-7-5-4-6-8-16)22(27)25-20-10-9-17-14-24-12-11-18(17)21(20)23;19-18(20)23-15(16-2-1-9-25-16)5-6-17(24)22-14-4-3-13-11-21-8-7-12(13)10-14;19-11-16(12-4-2-1-3-5-12)18(23)22-14-6-7-15-13(10-14)8-9-21-17(15)20;1-12(18(19)16-3-2-8-23-16)9-17(22)21-15-5-4-14-11-20-7-6-13(14)10-15/h1-8,13-14,21,24H,9-12,15H2,(H,26,28);4-12,14-15,19H,13H2,1-3H3,(H,25,27);1-4,7-11,15H,5-6H2,(H,22,24)(H4,19,20,23);1-10,16H,11,19H2,(H2,20,21)(H,22,23);2-8,10-12,18H,9,19H2,1H3,(H,21,22)/t;;;16-;/m...1./s1.
What are the key properties of (2S)-3-amino-N-(1-aminoisoquinolin-6-yl)-2-phenylpropanamide;4-amino-N-isoquinolin-6-yl-3-methyl-4-thiophen-2-ylbutanamide;2-benzyl-3-(dimethylamino)-N-(5-fluoroisoquinolin-6-yl)butanamide;4-(diaminomethylideneamino)-N-isoquinolin-6-yl-4-thiophen-2-ylbutanamide;2-(4-fluorophenyl)-N-isoquinolin-6-yl-3-piperazin-1-ylpropanamide?
(2S)-3-amino-N-(1-aminoisoquinolin-6-yl)-2-phenylpropanamide;4-amino-N-isoquinolin-6-yl-3-methyl-4-thiophen-2-ylbutanamide;2-benzyl-3-(dimethylamino)-N-(5-fluoroisoquinolin-6-yl)butanamide;4-(diaminomethylideneamino)-N-isoquinolin-6-yl-4-thiophen-2-ylbutanamide;2-(4-fluorophenyl)-N-isoquinolin-6-yl-3-piperazin-1-ylpropanamide has a molecular weight of 1729.16 g/mol, XLogP of 16.61, 26 rotatable bonds, 11 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-amino-N-(1-aminoisoquinolin-6-yl)-2-phenylpropanamide;4-amino-N-isoquinolin-6-yl-3-methyl-4-thiophen-2-ylbutanamide;2-benzyl-3-(dimethylamino)-N-(5-fluoroisoquinolin-6-yl)butanamide;4-(diaminomethylideneamino)-N-isoquinolin-6-yl-4-thiophen-2-ylbutanamide;2-(4-fluorophenyl)-N-isoquinolin-6-yl-3-piperazin-1-ylpropanamide is sourced from PubChem (CID 158921427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).