(2S)-1-[(2S)-2-cyclohexyl-2-[2-(pyridin-4-ylmethylamino)propanoylamino]acetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-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

C64H84N16O8S3 — CID 158229478

About (2S)-1-[(2S)-2-cyclohexyl-2-[2-(pyridin-4-ylmethylamino)propanoylamino]acetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-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)-1-[(2S)-2-cyclohexyl-2-[2-(pyridin-4-ylmethylamino)propanoylamino]acetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-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 (PubChem CID 158229478) has the molecular formula C64H84N16O8S3 and a molecular weight of 1301.68 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-cyclohexyl-2-[2-(pyridin-4-ylmethylamino)propanoylamino]acetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-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.

Molecular Properties

• Compound Name: (2S)-1-[(2S)-2-cyclohexyl-2-[2-(pyridin-4-ylmethylamino)propanoylamino]acetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-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
• PubChem CID: 158229478
• Molecular Formula: C64H84N16O8S3
• Molecular Weight: 1301.68 g/mol
• Exact Mass: 1300.58
• IUPAC Name: (2S)-1-[(2S)-2-cyclohexyl-2-[2-(pyridin-4-ylmethylamino)propanoylamino]acetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-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
• SMILES: CC(NCc1ccncc1)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)C1CCN(C(=O)CCCCC2SCC3NC(=O)NC32)CC1
• InChI: InChI=1S/C34H47N9O5S2.C30H37N7O3S/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;1-20(32-19-21-14-16-31-17-15-21)27(38)33-26(23-11-6-3-7-12-23)30(40)37-18-8-13-24(37)28(39)34-29-25(35-36-41-29)22-9-4-2-5-10-22/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);2,4-5,9-10,14-17,20,23-24,26,32H,3,6-8,11-13,18-19H2,1H3,(H,33,38)(H,34,39)/t20-,23?,24-,25?,28-,29?;20?,24-,26-/m00/s1
• InChIKey: GEEVIDOZEPQFIZ-CFLQADMDSA-N
• XLogP: 5.96
• TPSA: 306.97 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 18
• Rotatable Bonds: 23
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1301.68
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	18

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)-2-cyclohexyl-2-[2-(pyridin-4-ylmethylamino)propanoylamino]acetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-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?

The IUPAC name of (2S)-1-[(2S)-2-cyclohexyl-2-[2-(pyridin-4-ylmethylamino)propanoylamino]acetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-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 (CID 158229478) is (2S)-1-[(2S)-2-cyclohexyl-2-[2-(pyridin-4-ylmethylamino)propanoylamino]acetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-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.

What is the SMILES notation for (2S)-1-[(2S)-2-cyclohexyl-2-[2-(pyridin-4-ylmethylamino)propanoylamino]acetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-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?

The canonical SMILES for (2S)-1-[(2S)-2-cyclohexyl-2-[2-(pyridin-4-ylmethylamino)propanoylamino]acetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-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 is CC(NCc1ccncc1)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)C1CCN(C(=O)CCCCC2SCC3NC(=O)NC32)CC1.

What is the InChIKey of (2S)-1-[(2S)-2-cyclohexyl-2-[2-(pyridin-4-ylmethylamino)propanoylamino]acetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-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?

The InChIKey is GEEVIDOZEPQFIZ-CFLQADMDSA-N. The full InChI is InChI=1S/C34H47N9O5S2.C30H37N7O3S/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;1-20(32-19-21-14-16-31-17-15-21)27(38)33-26(23-11-6-3-7-12-23)30(40)37-18-8-13-24(37)28(39)34-29-25(35-36-41-29)22-9-4-2-5-10-22/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);2,4-5,9-10,14-17,20,23-24,26,32H,3,6-8,11-13,18-19H2,1H3,(H,33,38)(H,34,39)/t20-,23?,24-,25?,28-,29?;20?,24-,26-/m00/s1.

What are the key properties of (2S)-1-[(2S)-2-cyclohexyl-2-[2-(pyridin-4-ylmethylamino)propanoylamino]acetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-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)-1-[(2S)-2-cyclohexyl-2-[2-(pyridin-4-ylmethylamino)propanoylamino]acetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-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 has a molecular weight of 1301.68 g/mol, XLogP of 5.96, 23 rotatable bonds, 8 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[(2S)-2-cyclohexyl-2-[2-(pyridin-4-ylmethylamino)propanoylamino]acetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-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 is sourced from PubChem (CID 158229478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).