(2S)-1-[(2S)-2-[1-[6-[5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoyl]piperidin-4-yl]-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-N-(4-phenyl-2-pyridin-2-yl-1,3-thiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-3-cyclopentyl-2-[[(2R)-2-methylbutanoyl]amino]propanoyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-(4-hydroxycyclohexyl)-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide

C125H168N24O16S5 — CID 157169975

About (2S)-1-[(2S)-2-[1-[6-[5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoyl]piperidin-4-yl]-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-N-(4-phenyl-2-pyridin-2-yl-1,3-thiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-3-cyclopentyl-2-[[(2R)-2-methylbutanoyl]amino]propanoyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-(4-hydroxycyclohexyl)-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide

(2S)-1-[(2S)-2-[1-[6-[5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoyl]piperidin-4-yl]-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-N-(4-phenyl-2-pyridin-2-yl-1,3-thiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-3-cyclopentyl-2-[[(2R)-2-methylbutanoyl]amino]propanoyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-(4-hydroxycyclohexyl)-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide (PubChem CID 157169975) has the molecular formula C125H168N24O16S5 and a molecular weight of 2423.21 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-[1-[6-[5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoyl]piperidin-4-yl]-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-N-(4-phenyl-2-pyridin-2-yl-1,3-thiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-3-cyclopentyl-2-[[(2R)-2-methylbutanoyl]amino]propanoyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-(4-hydroxycyclohexyl)-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-1-[(2S)-2-[1-[6-[5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoyl]piperidin-4-yl]-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-N-(4-phenyl-2-pyridin-2-yl-1,3-thiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-3-cyclopentyl-2-[[(2R)-2-methylbutanoyl]amino]propanoyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-(4-hydroxycyclohexyl)-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide
• PubChem CID: 157169975
• Molecular Formula: C125H168N24O16S5
• Molecular Weight: 2423.21 g/mol
• Exact Mass: 2421.17
• IUPAC Name: (2S)-1-[(2S)-2-[1-[6-[5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoyl]piperidin-4-yl]-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-N-(4-phenyl-2-pyridin-2-yl-1,3-thiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-3-cyclopentyl-2-[[(2R)-2-methylbutanoyl]amino]propanoyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-(4-hydroxycyclohexyl)-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide
• SMILES: CC[C@@H](C)C(=O)N[C@@H](CC1CCCC1)C(=O)N1CCC[C@H]1C(=O)Nc1snnc1-c1ccccc1.CC[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1sc(-c2ccccn2)nc1-c1ccccc1)C1CCCCC1.CC[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1snnc1-c1ccccc1)C1CCC(O)CC1.CC[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1snnc1-c1ccccc1)C1CCN(C(=O)CCCCCNC(=O)CCCCC2SC[C@@H]3NC(=O)N[C@H]23)CC1
• InChI: InChI=1S/C41H59N9O6S2.C32H39N5O3S.C26H35N5O4S.C26H35N5O3S/c1-3-26(2)37(53)44-35(40(55)50-22-12-15-30(50)38(54)46-39-34(47-48-58-39)27-13-6-4-7-14-27)28-19-23-49(24-20-28)33(52)18-8-5-11-21-42-32(51)17-10-9-16-31-36-29(25-57-31)43-41(56)45-36;1-3-21(2)28(38)34-27(23-15-8-5-9-16-23)32(40)37-20-12-18-25(37)29(39)36-31-26(22-13-6-4-7-14-22)35-30(41-31)24-17-10-11-19-33-24;1-3-16(2)23(33)27-22(18-11-13-19(32)14-12-18)26(35)31-15-7-10-20(31)24(34)28-25-21(29-30-36-25)17-8-5-4-6-9-17;1-3-17(2)23(32)27-20(16-18-10-7-8-11-18)26(34)31-15-9-14-21(31)24(33)28-25-22(29-30-35-25)19-12-5-4-6-13-19/h4,6-7,13-14,26,28-31,35-36H,3,5,8-12,15-25H2,1-2H3,(H,42,51)(H,44,53)(H,46,54)(H2,43,45,56);4,6-7,10-11,13-14,17,19,21,23,25,27H,3,5,8-9,12,15-16,18,20H2,1-2H3,(H,34,38)(H,36,39);4-6,8-9,16,18-20,22,32H,3,7,10-15H2,1-2H3,(H,27,33)(H,28,34);4-6,12-13,17-18,20-21H,3,7-11,14-16H2,1-2H3,(H,27,32)(H,28,33)/t26-,29+,30+,31?,35+,36+;21-,25+,27+;16-,18?,19?,20+,22+;17-,20+,21+/m1111/s1
• InChIKey: ANIUGMDMASABFK-YWUVIAQISA-N
• XLogP: 17.68
• TPSA: 527.93 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 29
• Rotatable Bonds: 45
• Heavy Atoms: 170
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2423.21
LogP ≤ 5	17.68
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	29

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-[1-[6-[5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoyl]piperidin-4-yl]-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-N-(4-phenyl-2-pyridin-2-yl-1,3-thiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-3-cyclopentyl-2-[[(2R)-2-methylbutanoyl]amino]propanoyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-(4-hydroxycyclohexyl)-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-1-[(2S)-2-[1-[6-[5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoyl]piperidin-4-yl]-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-N-(4-phenyl-2-pyridin-2-yl-1,3-thiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-3-cyclopentyl-2-[[(2R)-2-methylbutanoyl]amino]propanoyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-(4-hydroxycyclohexyl)-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide (CID 157169975) is (2S)-1-[(2S)-2-[1-[6-[5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoyl]piperidin-4-yl]-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-N-(4-phenyl-2-pyridin-2-yl-1,3-thiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-3-cyclopentyl-2-[[(2R)-2-methylbutanoyl]amino]propanoyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-(4-hydroxycyclohexyl)-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-1-[(2S)-2-[1-[6-[5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoyl]piperidin-4-yl]-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-N-(4-phenyl-2-pyridin-2-yl-1,3-thiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-3-cyclopentyl-2-[[(2R)-2-methylbutanoyl]amino]propanoyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-(4-hydroxycyclohexyl)-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-1-[(2S)-2-[1-[6-[5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoyl]piperidin-4-yl]-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-N-(4-phenyl-2-pyridin-2-yl-1,3-thiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-3-cyclopentyl-2-[[(2R)-2-methylbutanoyl]amino]propanoyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-(4-hydroxycyclohexyl)-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide is CC[C@@H](C)C(=O)N[C@@H](CC1CCCC1)C(=O)N1CCC[C@H]1C(=O)Nc1snnc1-c1ccccc1.CC[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1sc(-c2ccccn2)nc1-c1ccccc1)C1CCCCC1.CC[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1snnc1-c1ccccc1)C1CCC(O)CC1.CC[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1snnc1-c1ccccc1)C1CCN(C(=O)CCCCCNC(=O)CCCCC2SC[C@@H]3NC(=O)N[C@H]23)CC1.

What is the InChIKey of (2S)-1-[(2S)-2-[1-[6-[5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoyl]piperidin-4-yl]-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-N-(4-phenyl-2-pyridin-2-yl-1,3-thiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-3-cyclopentyl-2-[[(2R)-2-methylbutanoyl]amino]propanoyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-(4-hydroxycyclohexyl)-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide?

The InChIKey is ANIUGMDMASABFK-YWUVIAQISA-N. The full InChI is InChI=1S/C41H59N9O6S2.C32H39N5O3S.C26H35N5O4S.C26H35N5O3S/c1-3-26(2)37(53)44-35(40(55)50-22-12-15-30(50)38(54)46-39-34(47-48-58-39)27-13-6-4-7-14-27)28-19-23-49(24-20-28)33(52)18-8-5-11-21-42-32(51)17-10-9-16-31-36-29(25-57-31)43-41(56)45-36;1-3-21(2)28(38)34-27(23-15-8-5-9-16-23)32(40)37-20-12-18-25(37)29(39)36-31-26(22-13-6-4-7-14-22)35-30(41-31)24-17-10-11-19-33-24;1-3-16(2)23(33)27-22(18-11-13-19(32)14-12-18)26(35)31-15-7-10-20(31)24(34)28-25-21(29-30-36-25)17-8-5-4-6-9-17;1-3-17(2)23(32)27-20(16-18-10-7-8-11-18)26(34)31-15-9-14-21(31)24(33)28-25-22(29-30-35-25)19-12-5-4-6-13-19/h4,6-7,13-14,26,28-31,35-36H,3,5,8-12,15-25H2,1-2H3,(H,42,51)(H,44,53)(H,46,54)(H2,43,45,56);4,6-7,10-11,13-14,17,19,21,23,25,27H,3,5,8-9,12,15-16,18,20H2,1-2H3,(H,34,38)(H,36,39);4-6,8-9,16,18-20,22,32H,3,7,10-15H2,1-2H3,(H,27,33)(H,28,34);4-6,12-13,17-18,20-21H,3,7-11,14-16H2,1-2H3,(H,27,32)(H,28,33)/t26-,29+,30+,31?,35+,36+;21-,25+,27+;16-,18?,19?,20+,22+;17-,20+,21+/m1111/s1.

What are the key properties of (2S)-1-[(2S)-2-[1-[6-[5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoyl]piperidin-4-yl]-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-N-(4-phenyl-2-pyridin-2-yl-1,3-thiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-3-cyclopentyl-2-[[(2R)-2-methylbutanoyl]amino]propanoyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-(4-hydroxycyclohexyl)-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide?

(2S)-1-[(2S)-2-[1-[6-[5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoyl]piperidin-4-yl]-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-N-(4-phenyl-2-pyridin-2-yl-1,3-thiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-3-cyclopentyl-2-[[(2R)-2-methylbutanoyl]amino]propanoyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-(4-hydroxycyclohexyl)-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide has a molecular weight of 2423.21 g/mol, XLogP of 17.68, 45 rotatable bonds, 12 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[(2S)-2-[1-[6-[5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoyl]piperidin-4-yl]-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-N-(4-phenyl-2-pyridin-2-yl-1,3-thiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-3-cyclopentyl-2-[[(2R)-2-methylbutanoyl]amino]propanoyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-(4-hydroxycyclohexyl)-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 157169975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).