(2S)-1-[(2S)-2-(4-fluorophenyl)-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S,3S)-3-hydroxy-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S,3S)-3-methoxy-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-phenyl-2-[2-(3-phenylpropylamino)propanoylamino]acetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide

C101H121FN24O14S4 — CID 158227344

IUPAC(2S)-1-[(2S)-2-(4-fluorophenyl)-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S,3S)-3-hydroxy-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S,3S)-3-methoxy-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-phenyl-2-[2-(3-phenylpropylamino)propanoylamino]acetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide
SMILESCC(NCCCc1ccccc1)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1snnc1-c1ccccc1)c1ccccc1.CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1snnc1-c1ccccc1)[C@H](C)O.CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1snnc1-c1ccccc1)[C@H](C)OC.CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1snnc1-c1ccccc1)c1ccc(F)cc1
InChIInChI=1S/C33H36N6O3S.C25H27FN6O3S.C22H30N6O4S.C21H28N6O4S/c1-23(34-21-11-15-24-13-5-2-6-14-24)30(40)35-29(26-18-9-4-10-19-26)33(42)39-22-12-20-27(39)31(41)36-32-28(37-38-43-32)25-16-7-3-8-17-25;1-15(27-2)22(33)28-21(17-10-12-18(26)13-11-17)25(35)32-14-6-9-19(32)23(34)29-24-20(30-31-36-24)16-7-4-3-5-8-16;1-13(23-3)19(29)24-17(14(2)32-4)22(31)28-12-8-11-16(28)20(30)25-21-18(26-27-33-21)15-9-6-5-7-10-15;1-12(22-3)18(29)23-16(13(2)28)21(31)27-11-7-10-15(27)19(30)24-20-17(25-26-32-20)14-8-5-4-6-9-14/h2-10,13-14,16-19,23,27,29,34H,11-12,15,20-22H2,1H3,(H,35,40)(H,36,41);3-5,7-8,10-13,15,19,21,27H,6,9,14H2,1-2H3,(H,28,33)(H,29,34);5-7,9-10,13-14,16-17,23H,8,11-12H2,1-4H3,(H,24,29)(H,25,30);4-6,8-9,12-13,15-16,22,28H,7,10-11H2,1-3H3,(H,23,29)(H,24,30)/t23?,27-,29-;15-,19-,21-;13-,14-,16-,17-;12-,13-,15-,16-/m0000/s1
InChIKeyGDYNOMBFGNJZHG-RXLKIMHOSA-N
MW2042.50 g/mol
LogP9.21
Rot. Bonds37

About (2S)-1-[(2S)-2-(4-fluorophenyl)-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S,3S)-3-hydroxy-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S,3S)-3-methoxy-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-phenyl-2-[2-(3-phenylpropylamino)propanoylamino]acetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide

(2S)-1-[(2S)-2-(4-fluorophenyl)-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S,3S)-3-hydroxy-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S,3S)-3-methoxy-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-phenyl-2-[2-(3-phenylpropylamino)propanoylamino]acetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide (PubChem CID 158227344) has the molecular formula C101H121FN24O14S4 and a molecular weight of 2042.50 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-(4-fluorophenyl)-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S,3S)-3-hydroxy-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S,3S)-3-methoxy-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-phenyl-2-[2-(3-phenylpropylamino)propanoylamino]acetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[(2S)-2-(4-fluorophenyl)-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S,3S)-3-hydroxy-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S,3S)-3-methoxy-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-phenyl-2-[2-(3-phenylpropylamino)propanoylamino]acetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide
PubChem CID158227344
Molecular FormulaC101H121FN24O14S4
Molecular Weight2042.50 g/mol
Exact Mass2040.84
IUPAC Name(2S)-1-[(2S)-2-(4-fluorophenyl)-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S,3S)-3-hydroxy-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S,3S)-3-methoxy-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-phenyl-2-[2-(3-phenylpropylamino)propanoylamino]acetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide
SMILESCC(NCCCc1ccccc1)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1snnc1-c1ccccc1)c1ccccc1.CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1snnc1-c1ccccc1)[C@H](C)O.CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1snnc1-c1ccccc1)[C@H](C)OC.CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1snnc1-c1ccccc1)c1ccc(F)cc1
InChIInChI=1S/C33H36N6O3S.C25H27FN6O3S.C22H30N6O4S.C21H28N6O4S/c1-23(34-21-11-15-24-13-5-2-6-14-24)30(40)35-29(26-18-9-4-10-19-26)33(42)39-22-12-20-27(39)31(41)36-32-28(37-38-43-32)25-16-7-3-8-17-25;1-15(27-2)22(33)28-21(17-10-12-18(26)13-11-17)25(35)32-14-6-9-19(32)23(34)29-24-20(30-31-36-24)16-7-4-3-5-8-16;1-13(23-3)19(29)24-17(14(2)32-4)22(31)28-12-8-11-16(28)20(30)25-21-18(26-27-33-21)15-9-6-5-7-10-15;1-12(22-3)18(29)23-16(13(2)28)21(31)27-11-7-10-15(27)19(30)24-20-17(25-26-32-20)14-8-5-4-6-9-14/h2-10,13-14,16-19,23,27,29,34H,11-12,15,20-22H2,1H3,(H,35,40)(H,36,41);3-5,7-8,10-13,15,19,21,27H,6,9,14H2,1-2H3,(H,28,33)(H,29,34);5-7,9-10,13-14,16-17,23H,8,11-12H2,1-4H3,(H,24,29)(H,25,30);4-6,8-9,12-13,15-16,22,28H,7,10-11H2,1-3H3,(H,23,29)(H,24,30)/t23?,27-,29-;15-,19-,21-;13-,14-,16-,17-;12-,13-,15-,16-/m0000/s1
InChIKeyGDYNOMBFGNJZHG-RXLKIMHOSA-N
XLogP9.21
TPSA494.74 Ų
H-Bond Donors13
H-Bond Acceptors30
Rotatable Bonds37
Heavy Atoms144
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002042.50
LogP ≤ 59.21
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1030

Computed Properties (RDKit)

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

Analyze (2S)-1-[(2S)-2-(4-fluorophenyl)-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S,3S)-3-hydroxy-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S,3S)-3-methoxy-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-phenyl-2-[2-(3-phenylpropylamino)propanoylamino]acetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-(4-fluorophenyl)-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S,3S)-3-hydroxy-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S,3S)-3-methoxy-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-phenyl-2-[2-(3-phenylpropylamino)propanoylamino]acetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[(2S)-2-(4-fluorophenyl)-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S,3S)-3-hydroxy-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S,3S)-3-methoxy-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-phenyl-2-[2-(3-phenylpropylamino)propanoylamino]acetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide (CID 158227344) is (2S)-1-[(2S)-2-(4-fluorophenyl)-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S,3S)-3-hydroxy-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S,3S)-3-methoxy-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-phenyl-2-[2-(3-phenylpropylamino)propanoylamino]acetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[(2S)-2-(4-fluorophenyl)-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S,3S)-3-hydroxy-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S,3S)-3-methoxy-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-phenyl-2-[2-(3-phenylpropylamino)propanoylamino]acetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[(2S)-2-(4-fluorophenyl)-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S,3S)-3-hydroxy-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S,3S)-3-methoxy-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-phenyl-2-[2-(3-phenylpropylamino)propanoylamino]acetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide is CC(NCCCc1ccccc1)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1snnc1-c1ccccc1)c1ccccc1.CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1snnc1-c1ccccc1)[C@H](C)O.CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1snnc1-c1ccccc1)[C@H](C)OC.CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1snnc1-c1ccccc1)c1ccc(F)cc1.
What is the InChIKey of (2S)-1-[(2S)-2-(4-fluorophenyl)-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S,3S)-3-hydroxy-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S,3S)-3-methoxy-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-phenyl-2-[2-(3-phenylpropylamino)propanoylamino]acetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide?
The InChIKey is GDYNOMBFGNJZHG-RXLKIMHOSA-N. The full InChI is InChI=1S/C33H36N6O3S.C25H27FN6O3S.C22H30N6O4S.C21H28N6O4S/c1-23(34-21-11-15-24-13-5-2-6-14-24)30(40)35-29(26-18-9-4-10-19-26)33(42)39-22-12-20-27(39)31(41)36-32-28(37-38-43-32)25-16-7-3-8-17-25;1-15(27-2)22(33)28-21(17-10-12-18(26)13-11-17)25(35)32-14-6-9-19(32)23(34)29-24-20(30-31-36-24)16-7-4-3-5-8-16;1-13(23-3)19(29)24-17(14(2)32-4)22(31)28-12-8-11-16(28)20(30)25-21-18(26-27-33-21)15-9-6-5-7-10-15;1-12(22-3)18(29)23-16(13(2)28)21(31)27-11-7-10-15(27)19(30)24-20-17(25-26-32-20)14-8-5-4-6-9-14/h2-10,13-14,16-19,23,27,29,34H,11-12,15,20-22H2,1H3,(H,35,40)(H,36,41);3-5,7-8,10-13,15,19,21,27H,6,9,14H2,1-2H3,(H,28,33)(H,29,34);5-7,9-10,13-14,16-17,23H,8,11-12H2,1-4H3,(H,24,29)(H,25,30);4-6,8-9,12-13,15-16,22,28H,7,10-11H2,1-3H3,(H,23,29)(H,24,30)/t23?,27-,29-;15-,19-,21-;13-,14-,16-,17-;12-,13-,15-,16-/m0000/s1.
What are the key properties of (2S)-1-[(2S)-2-(4-fluorophenyl)-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S,3S)-3-hydroxy-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S,3S)-3-methoxy-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-phenyl-2-[2-(3-phenylpropylamino)propanoylamino]acetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide?
(2S)-1-[(2S)-2-(4-fluorophenyl)-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S,3S)-3-hydroxy-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S,3S)-3-methoxy-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-phenyl-2-[2-(3-phenylpropylamino)propanoylamino]acetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide has a molecular weight of 2042.50 g/mol, XLogP of 9.21, 37 rotatable bonds, 13 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S)-2-(4-fluorophenyl)-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S,3S)-3-hydroxy-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S,3S)-3-methoxy-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-phenyl-2-[2-(3-phenylpropylamino)propanoylamino]acetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 158227344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).