(2S)-1-acetyl-N-[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide;(3R)-1-acetyl-N-[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pyrrolidine-3-carboxamide;(2S)-N-[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-(2-methylpropanoyl)pyrrolidine-2-carboxamide;methyl (2S)-2-[[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]pyrrolidine-1-carboxylate

C86H114N24O13S4 — CID 160596937

About (2S)-1-acetyl-N-[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide;(3R)-1-acetyl-N-[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pyrrolidine-3-carboxamide;(2S)-N-[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-(2-methylpropanoyl)pyrrolidine-2-carboxamide;methyl (2S)-2-[[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]pyrrolidine-1-carboxylate

(2S)-1-acetyl-N-[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide;(3R)-1-acetyl-N-[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pyrrolidine-3-carboxamide;(2S)-N-[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-(2-methylpropanoyl)pyrrolidine-2-carboxamide;methyl (2S)-2-[[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]pyrrolidine-1-carboxylate (PubChem CID 160596937) has the molecular formula C86H114N24O13S4 and a molecular weight of 1820.28 g/mol. Its IUPAC name is (2S)-1-acetyl-N-[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide;(3R)-1-acetyl-N-[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pyrrolidine-3-carboxamide;(2S)-N-[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-(2-methylpropanoyl)pyrrolidine-2-carboxamide;methyl (2S)-2-[[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: (2S)-1-acetyl-N-[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide;(3R)-1-acetyl-N-[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pyrrolidine-3-carboxamide;(2S)-N-[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-(2-methylpropanoyl)pyrrolidine-2-carboxamide;methyl (2S)-2-[[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
• PubChem CID: 160596937
• Molecular Formula: C86H114N24O13S4
• Molecular Weight: 1820.28 g/mol
• Exact Mass: 1818.79
• IUPAC Name: (2S)-1-acetyl-N-[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide;(3R)-1-acetyl-N-[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pyrrolidine-3-carboxamide;(2S)-N-[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-(2-methylpropanoyl)pyrrolidine-2-carboxamide;methyl (2S)-2-[[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
• SMILES: CC(=O)N1C2CCCCC2C[C@H]1C(=O)NC(CCCN=C(N)N)C(=O)c1nc2ccccc2s1.CC(=O)N1CC[C@@H](C(=O)NC(CCCN=C(N)N)C(=O)c2nc3ccccc3s2)C1.CC(C)C(=O)N1CCC[C@H]1C(=O)NC(CCCN=C(N)N)C(=O)c1nc2ccccc2s1.COC(=O)N1CCC[C@H]1C(=O)NC(CCCN=C(N)N)C(=O)c1nc2ccccc2s1
• InChI: InChI=1S/C24H32N6O3S.C22H30N6O3S.C20H26N6O4S.C20H26N6O3S/c1-14(31)30-18-10-4-2-7-15(18)13-19(30)22(33)28-17(9-6-12-27-24(25)26)21(32)23-29-16-8-3-5-11-20(16)34-23;1-13(2)21(31)28-12-6-9-16(28)19(30)26-15(8-5-11-25-22(23)24)18(29)20-27-14-7-3-4-10-17(14)32-20;1-30-20(29)26-11-5-8-14(26)17(28)24-13(7-4-10-23-19(21)22)16(27)18-25-12-6-2-3-9-15(12)31-18;1-12(27)26-10-8-13(11-26)18(29)24-15(6-4-9-23-20(21)22)17(28)19-25-14-5-2-3-7-16(14)30-19/h3,5,8,11,15,17-19H,2,4,6-7,9-10,12-13H2,1H3,(H,28,33)(H4,25,26,27);3-4,7,10,13,15-16H,5-6,8-9,11-12H2,1-2H3,(H,26,30)(H4,23,24,25);2-3,6,9,13-14H,4-5,7-8,10-11H2,1H3,(H,24,28)(H4,21,22,23);2-3,5,7,13,15H,4,6,8-11H2,1H3,(H,24,29)(H4,21,22,23)/t15?,17?,18?,19-;15?,16-;13?,14-;13-,15?/m0001/s1
• InChIKey: RDTHHYMHGSKXPI-OTVAXTGTSA-N
• XLogP: 6.00
• TPSA: 584.31 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 25
• Rotatable Bonds: 33
• Heavy Atoms: 127
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1820.28
LogP ≤ 5	6.00
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-1-acetyl-N-[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide;(3R)-1-acetyl-N-[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pyrrolidine-3-carboxamide;(2S)-N-[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-(2-methylpropanoyl)pyrrolidine-2-carboxamide;methyl (2S)-2-[[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]pyrrolidine-1-carboxylate?

The IUPAC name of (2S)-1-acetyl-N-[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide;(3R)-1-acetyl-N-[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pyrrolidine-3-carboxamide;(2S)-N-[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-(2-methylpropanoyl)pyrrolidine-2-carboxamide;methyl (2S)-2-[[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]pyrrolidine-1-carboxylate (CID 160596937) is (2S)-1-acetyl-N-[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide;(3R)-1-acetyl-N-[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pyrrolidine-3-carboxamide;(2S)-N-[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-(2-methylpropanoyl)pyrrolidine-2-carboxamide;methyl (2S)-2-[[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]pyrrolidine-1-carboxylate.

What is the SMILES notation for (2S)-1-acetyl-N-[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide;(3R)-1-acetyl-N-[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pyrrolidine-3-carboxamide;(2S)-N-[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-(2-methylpropanoyl)pyrrolidine-2-carboxamide;methyl (2S)-2-[[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]pyrrolidine-1-carboxylate?

The canonical SMILES for (2S)-1-acetyl-N-[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide;(3R)-1-acetyl-N-[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pyrrolidine-3-carboxamide;(2S)-N-[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-(2-methylpropanoyl)pyrrolidine-2-carboxamide;methyl (2S)-2-[[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]pyrrolidine-1-carboxylate is CC(=O)N1C2CCCCC2C[C@H]1C(=O)NC(CCCN=C(N)N)C(=O)c1nc2ccccc2s1.CC(=O)N1CC[C@@H](C(=O)NC(CCCN=C(N)N)C(=O)c2nc3ccccc3s2)C1.CC(C)C(=O)N1CCC[C@H]1C(=O)NC(CCCN=C(N)N)C(=O)c1nc2ccccc2s1.COC(=O)N1CCC[C@H]1C(=O)NC(CCCN=C(N)N)C(=O)c1nc2ccccc2s1.

What is the InChIKey of (2S)-1-acetyl-N-[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide;(3R)-1-acetyl-N-[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pyrrolidine-3-carboxamide;(2S)-N-[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-(2-methylpropanoyl)pyrrolidine-2-carboxamide;methyl (2S)-2-[[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]pyrrolidine-1-carboxylate?

The InChIKey is RDTHHYMHGSKXPI-OTVAXTGTSA-N. The full InChI is InChI=1S/C24H32N6O3S.C22H30N6O3S.C20H26N6O4S.C20H26N6O3S/c1-14(31)30-18-10-4-2-7-15(18)13-19(30)22(33)28-17(9-6-12-27-24(25)26)21(32)23-29-16-8-3-5-11-20(16)34-23;1-13(2)21(31)28-12-6-9-16(28)19(30)26-15(8-5-11-25-22(23)24)18(29)20-27-14-7-3-4-10-17(14)32-20;1-30-20(29)26-11-5-8-14(26)17(28)24-13(7-4-10-23-19(21)22)16(27)18-25-12-6-2-3-9-15(12)31-18;1-12(27)26-10-8-13(11-26)18(29)24-15(6-4-9-23-20(21)22)17(28)19-25-14-5-2-3-7-16(14)30-19/h3,5,8,11,15,17-19H,2,4,6-7,9-10,12-13H2,1H3,(H,28,33)(H4,25,26,27);3-4,7,10,13,15-16H,5-6,8-9,11-12H2,1-2H3,(H,26,30)(H4,23,24,25);2-3,6,9,13-14H,4-5,7-8,10-11H2,1H3,(H,24,28)(H4,21,22,23);2-3,5,7,13,15H,4,6,8-11H2,1H3,(H,24,29)(H4,21,22,23)/t15?,17?,18?,19-;15?,16-;13?,14-;13-,15?/m0001/s1.

What are the key properties of (2S)-1-acetyl-N-[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide;(3R)-1-acetyl-N-[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pyrrolidine-3-carboxamide;(2S)-N-[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-(2-methylpropanoyl)pyrrolidine-2-carboxamide;methyl (2S)-2-[[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]pyrrolidine-1-carboxylate?

(2S)-1-acetyl-N-[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide;(3R)-1-acetyl-N-[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pyrrolidine-3-carboxamide;(2S)-N-[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-(2-methylpropanoyl)pyrrolidine-2-carboxamide;methyl (2S)-2-[[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 1820.28 g/mol, XLogP of 6.00, 33 rotatable bonds, 12 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-acetyl-N-[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide;(3R)-1-acetyl-N-[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pyrrolidine-3-carboxamide;(2S)-N-[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-(2-methylpropanoyl)pyrrolidine-2-carboxamide;methyl (2S)-2-[[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 160596937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).