(2S)-1-[(2S)-6-amino-2-[[(2S)-2-(methylamino)propanoyl]amino]hexanoyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2R)-2-[[(2S)-2-(methylamino)propanoyl]amino]-2-[1-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoyl]piperidin-4-yl]acetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-N-(4-phenylthiadiazol-5-yl)-1-[(2S)-4,4,4-trifluoro-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide;(2S)-N-(4-phenylthiadiazol-5-yl)-1-[(2R)-4,4,4-trifluoro-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide

C99H130F6N28O14S5 — CID 159565545

About (2S)-1-[(2S)-6-amino-2-[[(2S)-2-(methylamino)propanoyl]amino]hexanoyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2R)-2-[[(2S)-2-(methylamino)propanoyl]amino]-2-[1-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoyl]piperidin-4-yl]acetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-N-(4-phenylthiadiazol-5-yl)-1-[(2S)-4,4,4-trifluoro-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide;(2S)-N-(4-phenylthiadiazol-5-yl)-1-[(2R)-4,4,4-trifluoro-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide

(2S)-1-[(2S)-6-amino-2-[[(2S)-2-(methylamino)propanoyl]amino]hexanoyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2R)-2-[[(2S)-2-(methylamino)propanoyl]amino]-2-[1-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoyl]piperidin-4-yl]acetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-N-(4-phenylthiadiazol-5-yl)-1-[(2S)-4,4,4-trifluoro-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide;(2S)-N-(4-phenylthiadiazol-5-yl)-1-[(2R)-4,4,4-trifluoro-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide (PubChem CID 159565545) has the molecular formula C99H130F6N28O14S5 and a molecular weight of 2210.63 g/mol. Its IUPAC name is (2S)-1-[(2S)-6-amino-2-[[(2S)-2-(methylamino)propanoyl]amino]hexanoyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2R)-2-[[(2S)-2-(methylamino)propanoyl]amino]-2-[1-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoyl]piperidin-4-yl]acetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-N-(4-phenylthiadiazol-5-yl)-1-[(2S)-4,4,4-trifluoro-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide;(2S)-N-(4-phenylthiadiazol-5-yl)-1-[(2R)-4,4,4-trifluoro-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-1-[(2S)-6-amino-2-[[(2S)-2-(methylamino)propanoyl]amino]hexanoyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2R)-2-[[(2S)-2-(methylamino)propanoyl]amino]-2-[1-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoyl]piperidin-4-yl]acetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-N-(4-phenylthiadiazol-5-yl)-1-[(2S)-4,4,4-trifluoro-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide;(2S)-N-(4-phenylthiadiazol-5-yl)-1-[(2R)-4,4,4-trifluoro-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide
• PubChem CID: 159565545
• Molecular Formula: C99H130F6N28O14S5
• Molecular Weight: 2210.63 g/mol
• Exact Mass: 2208.88
• IUPAC Name: (2S)-1-[(2S)-6-amino-2-[[(2S)-2-(methylamino)propanoyl]amino]hexanoyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2R)-2-[[(2S)-2-(methylamino)propanoyl]amino]-2-[1-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoyl]piperidin-4-yl]acetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-N-(4-phenylthiadiazol-5-yl)-1-[(2S)-4,4,4-trifluoro-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide;(2S)-N-(4-phenylthiadiazol-5-yl)-1-[(2R)-4,4,4-trifluoro-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide
• SMILES: CN[C@@H](C)C(=O)N[C@@H](C(=O)N1CCC[C@H]1C(=O)Nc1snnc1-c1ccccc1)C1CCN(C(=O)CCCCC2SCC3NC(=O)NC32)CC1.CN[C@@H](C)C(=O)N[C@@H](CC(F)(F)F)C(=O)N1CCC[C@H]1C(=O)Nc1snnc1-c1ccccc1.CN[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)Nc1snnc1-c1ccccc1.CN[C@@H](C)C(=O)N[C@H](CC(F)(F)F)C(=O)N1CCC[C@H]1C(=O)Nc1snnc1-c1ccccc1
• InChI: InChI=1S/C34H47N9O5S2.C23H33N7O3S.2C21H25F3N6O3S/c1-20(35-2)30(45)37-28(22-14-17-42(18-15-22)26(44)13-7-6-12-25-29-23(19-49-25)36-34(48)38-29)33(47)43-16-8-11-24(43)31(46)39-32-27(40-41-50-32)21-9-4-3-5-10-21;1-15(25-2)20(31)26-17(11-6-7-13-24)23(33)30-14-8-12-18(30)21(32)27-22-19(28-29-34-22)16-9-4-3-5-10-16;2*1-12(25-2)17(31)26-14(11-21(22,23)24)20(33)30-10-6-9-15(30)18(32)27-19-16(28-29-34-19)13-7-4-3-5-8-13/h3-5,9-10,20,22-25,28-29,35H,6-8,11-19H2,1-2H3,(H,37,45)(H,39,46)(H2,36,38,48);3-5,9-10,15,17-18,25H,6-8,11-14,24H2,1-2H3,(H,26,31)(H,27,32);2*3-5,7-8,12,14-15,25H,6,9-11H2,1-2H3,(H,26,31)(H,27,32)/t20-,23?,24-,25?,28+,29?;15-,17-,18-;12-,14+,15-;12-,14-,15-/m0000/s1
• InChIKey: MHDOINXXECQSAL-FWXROYKLSA-N
• XLogP: 7.91
• TPSA: 552.74 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 32
• Rotatable Bonds: 40
• Heavy Atoms: 152
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2210.63
LogP ≤ 5	7.91
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-6-amino-2-[[(2S)-2-(methylamino)propanoyl]amino]hexanoyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2R)-2-[[(2S)-2-(methylamino)propanoyl]amino]-2-[1-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoyl]piperidin-4-yl]acetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-N-(4-phenylthiadiazol-5-yl)-1-[(2S)-4,4,4-trifluoro-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide;(2S)-N-(4-phenylthiadiazol-5-yl)-1-[(2R)-4,4,4-trifluoro-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-1-[(2S)-6-amino-2-[[(2S)-2-(methylamino)propanoyl]amino]hexanoyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2R)-2-[[(2S)-2-(methylamino)propanoyl]amino]-2-[1-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoyl]piperidin-4-yl]acetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-N-(4-phenylthiadiazol-5-yl)-1-[(2S)-4,4,4-trifluoro-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide;(2S)-N-(4-phenylthiadiazol-5-yl)-1-[(2R)-4,4,4-trifluoro-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide (CID 159565545) is (2S)-1-[(2S)-6-amino-2-[[(2S)-2-(methylamino)propanoyl]amino]hexanoyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2R)-2-[[(2S)-2-(methylamino)propanoyl]amino]-2-[1-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoyl]piperidin-4-yl]acetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-N-(4-phenylthiadiazol-5-yl)-1-[(2S)-4,4,4-trifluoro-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide;(2S)-N-(4-phenylthiadiazol-5-yl)-1-[(2R)-4,4,4-trifluoro-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-1-[(2S)-6-amino-2-[[(2S)-2-(methylamino)propanoyl]amino]hexanoyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2R)-2-[[(2S)-2-(methylamino)propanoyl]amino]-2-[1-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoyl]piperidin-4-yl]acetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-N-(4-phenylthiadiazol-5-yl)-1-[(2S)-4,4,4-trifluoro-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide;(2S)-N-(4-phenylthiadiazol-5-yl)-1-[(2R)-4,4,4-trifluoro-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-1-[(2S)-6-amino-2-[[(2S)-2-(methylamino)propanoyl]amino]hexanoyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2R)-2-[[(2S)-2-(methylamino)propanoyl]amino]-2-[1-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoyl]piperidin-4-yl]acetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-N-(4-phenylthiadiazol-5-yl)-1-[(2S)-4,4,4-trifluoro-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide;(2S)-N-(4-phenylthiadiazol-5-yl)-1-[(2R)-4,4,4-trifluoro-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide is CN[C@@H](C)C(=O)N[C@@H](C(=O)N1CCC[C@H]1C(=O)Nc1snnc1-c1ccccc1)C1CCN(C(=O)CCCCC2SCC3NC(=O)NC32)CC1.CN[C@@H](C)C(=O)N[C@@H](CC(F)(F)F)C(=O)N1CCC[C@H]1C(=O)Nc1snnc1-c1ccccc1.CN[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)Nc1snnc1-c1ccccc1.CN[C@@H](C)C(=O)N[C@H](CC(F)(F)F)C(=O)N1CCC[C@H]1C(=O)Nc1snnc1-c1ccccc1.

What is the InChIKey of (2S)-1-[(2S)-6-amino-2-[[(2S)-2-(methylamino)propanoyl]amino]hexanoyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2R)-2-[[(2S)-2-(methylamino)propanoyl]amino]-2-[1-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoyl]piperidin-4-yl]acetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-N-(4-phenylthiadiazol-5-yl)-1-[(2S)-4,4,4-trifluoro-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide;(2S)-N-(4-phenylthiadiazol-5-yl)-1-[(2R)-4,4,4-trifluoro-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide?

The InChIKey is MHDOINXXECQSAL-FWXROYKLSA-N. The full InChI is InChI=1S/C34H47N9O5S2.C23H33N7O3S.2C21H25F3N6O3S/c1-20(35-2)30(45)37-28(22-14-17-42(18-15-22)26(44)13-7-6-12-25-29-23(19-49-25)36-34(48)38-29)33(47)43-16-8-11-24(43)31(46)39-32-27(40-41-50-32)21-9-4-3-5-10-21;1-15(25-2)20(31)26-17(11-6-7-13-24)23(33)30-14-8-12-18(30)21(32)27-22-19(28-29-34-22)16-9-4-3-5-10-16;2*1-12(25-2)17(31)26-14(11-21(22,23)24)20(33)30-10-6-9-15(30)18(32)27-19-16(28-29-34-19)13-7-4-3-5-8-13/h3-5,9-10,20,22-25,28-29,35H,6-8,11-19H2,1-2H3,(H,37,45)(H,39,46)(H2,36,38,48);3-5,9-10,15,17-18,25H,6-8,11-14,24H2,1-2H3,(H,26,31)(H,27,32);2*3-5,7-8,12,14-15,25H,6,9-11H2,1-2H3,(H,26,31)(H,27,32)/t20-,23?,24-,25?,28+,29?;15-,17-,18-;12-,14+,15-;12-,14-,15-/m0000/s1.

What are the key properties of (2S)-1-[(2S)-6-amino-2-[[(2S)-2-(methylamino)propanoyl]amino]hexanoyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2R)-2-[[(2S)-2-(methylamino)propanoyl]amino]-2-[1-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoyl]piperidin-4-yl]acetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-N-(4-phenylthiadiazol-5-yl)-1-[(2S)-4,4,4-trifluoro-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide;(2S)-N-(4-phenylthiadiazol-5-yl)-1-[(2R)-4,4,4-trifluoro-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide?

(2S)-1-[(2S)-6-amino-2-[[(2S)-2-(methylamino)propanoyl]amino]hexanoyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2R)-2-[[(2S)-2-(methylamino)propanoyl]amino]-2-[1-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoyl]piperidin-4-yl]acetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-N-(4-phenylthiadiazol-5-yl)-1-[(2S)-4,4,4-trifluoro-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide;(2S)-N-(4-phenylthiadiazol-5-yl)-1-[(2R)-4,4,4-trifluoro-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide has a molecular weight of 2210.63 g/mol, XLogP of 7.91, 40 rotatable bonds, 15 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[(2S)-6-amino-2-[[(2S)-2-(methylamino)propanoyl]amino]hexanoyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2R)-2-[[(2S)-2-(methylamino)propanoyl]amino]-2-[1-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoyl]piperidin-4-yl]acetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-N-(4-phenylthiadiazol-5-yl)-1-[(2S)-4,4,4-trifluoro-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide;(2S)-N-(4-phenylthiadiazol-5-yl)-1-[(2R)-4,4,4-trifluoro-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 159565545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).