(2S)-1-[(2S)-6-amino-2-[[(2S)-2-(methylamino)propanoyl]amino]hexanoyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2S,4R)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-4-phenylmethoxy-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S,3R)-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]-N-(4-phenylthiadiazol-5-yl)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

C101H134F3N25O14S4 — CID 157473028

IUPAC(2S)-1-[(2S)-6-amino-2-[[(2S)-2-(methylamino)propanoyl]amino]hexanoyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2S,4R)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-4-phenylmethoxy-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S,3R)-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]-N-(4-phenylthiadiazol-5-yl)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
SMILESCN[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](C(=O)N1CCC[C@H]1C(=O)Nc1snnc1-c1ccccc1)[C@@H](C)OC(C)(C)C.CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@H](OCc2ccccc2)C[C@H]1C(=O)Nc1snnc1-c1ccccc1)C1CCCCC1.CN[C@@H](C)C(=O)N[C@H](CC(F)(F)F)C(=O)N1CCC[C@H]1C(=O)Nc1snnc1-c1ccccc1
InChIInChI=1S/C32H40N6O4S.C25H36N6O4S.C23H33N7O3S.C21H25F3N6O3S/c1-21(33-2)29(39)34-28(24-16-10-5-11-17-24)32(41)38-19-25(42-20-22-12-6-3-7-13-22)18-26(38)30(40)35-31-27(36-37-43-31)23-14-8-4-9-15-23;1-15(26-6)21(32)27-19(16(2)35-25(3,4)5)24(34)31-14-10-13-18(31)22(33)28-23-20(29-30-36-23)17-11-8-7-9-12-17;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;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/h3-4,6-9,12-15,21,24-26,28,33H,5,10-11,16-20H2,1-2H3,(H,34,39)(H,35,40);7-9,11-12,15-16,18-19,26H,10,13-14H2,1-6H3,(H,27,32)(H,28,33);3-5,9-10,15,17-18,25H,6-8,11-14,24H2,1-2H3,(H,26,31)(H,27,32);3-5,7-8,12,14-15,25H,6,9-11H2,1-2H3,(H,26,31)(H,27,32)/t21-,25+,26-,28-;15-,16+,18-,19-;15-,17-,18-;12-,14+,15-/m0000/s1
InChIKeyBVGNBHLXYMNCBX-SWQNIVJRSA-N
MW2107.61 g/mol
LogP9.97
Rot. Bonds39

About (2S)-1-[(2S)-6-amino-2-[[(2S)-2-(methylamino)propanoyl]amino]hexanoyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2S,4R)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-4-phenylmethoxy-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S,3R)-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]-N-(4-phenylthiadiazol-5-yl)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,4R)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-4-phenylmethoxy-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S,3R)-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]-N-(4-phenylthiadiazol-5-yl)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 157473028) has the molecular formula C101H134F3N25O14S4 and a molecular weight of 2107.61 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,4R)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-4-phenylmethoxy-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S,3R)-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]-N-(4-phenylthiadiazol-5-yl)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,4R)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-4-phenylmethoxy-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S,3R)-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]-N-(4-phenylthiadiazol-5-yl)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 CID157473028
Molecular FormulaC101H134F3N25O14S4
Molecular Weight2107.61 g/mol
Exact Mass2105.94
IUPAC Name(2S)-1-[(2S)-6-amino-2-[[(2S)-2-(methylamino)propanoyl]amino]hexanoyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2S,4R)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-4-phenylmethoxy-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S,3R)-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]-N-(4-phenylthiadiazol-5-yl)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
SMILESCN[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](C(=O)N1CCC[C@H]1C(=O)Nc1snnc1-c1ccccc1)[C@@H](C)OC(C)(C)C.CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@H](OCc2ccccc2)C[C@H]1C(=O)Nc1snnc1-c1ccccc1)C1CCCCC1.CN[C@@H](C)C(=O)N[C@H](CC(F)(F)F)C(=O)N1CCC[C@H]1C(=O)Nc1snnc1-c1ccccc1
InChIInChI=1S/C32H40N6O4S.C25H36N6O4S.C23H33N7O3S.C21H25F3N6O3S/c1-21(33-2)29(39)34-28(24-16-10-5-11-17-24)32(41)38-19-25(42-20-22-12-6-3-7-13-22)18-26(38)30(40)35-31-27(36-37-43-31)23-14-8-4-9-15-23;1-15(26-6)21(32)27-19(16(2)35-25(3,4)5)24(34)31-14-10-13-18(31)22(33)28-23-20(29-30-36-23)17-11-8-7-9-12-17;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;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/h3-4,6-9,12-15,21,24-26,28,33H,5,10-11,16-20H2,1-2H3,(H,34,39)(H,35,40);7-9,11-12,15-16,18-19,26H,10,13-14H2,1-6H3,(H,27,32)(H,28,33);3-5,9-10,15,17-18,25H,6-8,11-14,24H2,1-2H3,(H,26,31)(H,27,32);3-5,7-8,12,14-15,25H,6,9-11H2,1-2H3,(H,26,31)(H,27,32)/t21-,25+,26-,28-;15-,16+,18-,19-;15-,17-,18-;12-,14+,15-/m0000/s1
InChIKeyBVGNBHLXYMNCBX-SWQNIVJRSA-N
XLogP9.97
TPSA509.76 Ų
H-Bond Donors13
H-Bond Acceptors31
Rotatable Bonds39
Heavy Atoms147
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002107.61
LogP ≤ 59.97
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1031

Computed Properties (RDKit)

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

Analyze (2S)-1-[(2S)-6-amino-2-[[(2S)-2-(methylamino)propanoyl]amino]hexanoyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2S,4R)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-4-phenylmethoxy-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S,3R)-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]-N-(4-phenylthiadiazol-5-yl)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 with MolForge

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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,4R)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-4-phenylmethoxy-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S,3R)-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]-N-(4-phenylthiadiazol-5-yl)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,4R)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-4-phenylmethoxy-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S,3R)-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]-N-(4-phenylthiadiazol-5-yl)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 157473028) is (2S)-1-[(2S)-6-amino-2-[[(2S)-2-(methylamino)propanoyl]amino]hexanoyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2S,4R)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-4-phenylmethoxy-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S,3R)-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]-N-(4-phenylthiadiazol-5-yl)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,4R)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-4-phenylmethoxy-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S,3R)-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]-N-(4-phenylthiadiazol-5-yl)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,4R)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-4-phenylmethoxy-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S,3R)-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]-N-(4-phenylthiadiazol-5-yl)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](CCCCN)C(=O)N1CCC[C@H]1C(=O)Nc1snnc1-c1ccccc1.CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1snnc1-c1ccccc1)[C@@H](C)OC(C)(C)C.CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@H](OCc2ccccc2)C[C@H]1C(=O)Nc1snnc1-c1ccccc1)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,4R)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-4-phenylmethoxy-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S,3R)-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]-N-(4-phenylthiadiazol-5-yl)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 BVGNBHLXYMNCBX-SWQNIVJRSA-N. The full InChI is InChI=1S/C32H40N6O4S.C25H36N6O4S.C23H33N7O3S.C21H25F3N6O3S/c1-21(33-2)29(39)34-28(24-16-10-5-11-17-24)32(41)38-19-25(42-20-22-12-6-3-7-13-22)18-26(38)30(40)35-31-27(36-37-43-31)23-14-8-4-9-15-23;1-15(26-6)21(32)27-19(16(2)35-25(3,4)5)24(34)31-14-10-13-18(31)22(33)28-23-20(29-30-36-23)17-11-8-7-9-12-17;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;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/h3-4,6-9,12-15,21,24-26,28,33H,5,10-11,16-20H2,1-2H3,(H,34,39)(H,35,40);7-9,11-12,15-16,18-19,26H,10,13-14H2,1-6H3,(H,27,32)(H,28,33);3-5,9-10,15,17-18,25H,6-8,11-14,24H2,1-2H3,(H,26,31)(H,27,32);3-5,7-8,12,14-15,25H,6,9-11H2,1-2H3,(H,26,31)(H,27,32)/t21-,25+,26-,28-;15-,16+,18-,19-;15-,17-,18-;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,4R)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-4-phenylmethoxy-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S,3R)-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]-N-(4-phenylthiadiazol-5-yl)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,4R)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-4-phenylmethoxy-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S,3R)-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]-N-(4-phenylthiadiazol-5-yl)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 2107.61 g/mol, XLogP of 9.97, 39 rotatable bonds, 13 hydrogen bond donors, and 31 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,4R)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-4-phenylmethoxy-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S,3R)-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]-N-(4-phenylthiadiazol-5-yl)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 157473028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).