N-[(2S)-1-[[(1S)-1-[5-(2,4-difluorophenyl)-1H-imidazol-2-yl]ethyl]amino]-4-[(2S)-5-[5-[[(2S)-1-[[(1S)-1-[5-(2,4-difluorophenyl)-1H-imidazol-2-yl]ethyl]amino]-4-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxobutan-2-yl]amino]-2,2-dimethyl-5-oxopentyl]-2-methylpiperidin-1-yl]-1,4-dioxobutan-2-yl]-1,3-thiazole-5-carboxamide

C53H65F4N11O6S — CID 155179490

About N-[(2S)-1-[[(1S)-1-[5-(2,4-difluorophenyl)-1H-imidazol-2-yl]ethyl]amino]-4-[(2S)-5-[5-[[(2S)-1-[[(1S)-1-[5-(2,4-difluorophenyl)-1H-imidazol-2-yl]ethyl]amino]-4-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxobutan-2-yl]amino]-2,2-dimethyl-5-oxopentyl]-2-methylpiperidin-1-yl]-1,4-dioxobutan-2-yl]-1,3-thiazole-5-carboxamide

N-[(2S)-1-[[(1S)-1-[5-(2,4-difluorophenyl)-1H-imidazol-2-yl]ethyl]amino]-4-[(2S)-5-[5-[[(2S)-1-[[(1S)-1-[5-(2,4-difluorophenyl)-1H-imidazol-2-yl]ethyl]amino]-4-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxobutan-2-yl]amino]-2,2-dimethyl-5-oxopentyl]-2-methylpiperidin-1-yl]-1,4-dioxobutan-2-yl]-1,3-thiazole-5-carboxamide (PubChem CID 155179490) has the molecular formula C53H65F4N11O6S and a molecular weight of 1060.23 g/mol. Its IUPAC name is N-[(2S)-1-[[(1S)-1-[5-(2,4-difluorophenyl)-1H-imidazol-2-yl]ethyl]amino]-4-[(2S)-5-[5-[[(2S)-1-[[(1S)-1-[5-(2,4-difluorophenyl)-1H-imidazol-2-yl]ethyl]amino]-4-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxobutan-2-yl]amino]-2,2-dimethyl-5-oxopentyl]-2-methylpiperidin-1-yl]-1,4-dioxobutan-2-yl]-1,3-thiazole-5-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[[(1S)-1-[5-(2,4-difluorophenyl)-1H-imidazol-2-yl]ethyl]amino]-4-[(2S)-5-[5-[[(2S)-1-[[(1S)-1-[5-(2,4-difluorophenyl)-1H-imidazol-2-yl]ethyl]amino]-4-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxobutan-2-yl]amino]-2,2-dimethyl-5-oxopentyl]-2-methylpiperidin-1-yl]-1,4-dioxobutan-2-yl]-1,3-thiazole-5-carboxamide
• PubChem CID: 155179490
• Molecular Formula: C53H65F4N11O6S
• Molecular Weight: 1060.23 g/mol
• Exact Mass: 1059.48
• IUPAC Name: N-[(2S)-1-[[(1S)-1-[5-(2,4-difluorophenyl)-1H-imidazol-2-yl]ethyl]amino]-4-[(2S)-5-[5-[[(2S)-1-[[(1S)-1-[5-(2,4-difluorophenyl)-1H-imidazol-2-yl]ethyl]amino]-4-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxobutan-2-yl]amino]-2,2-dimethyl-5-oxopentyl]-2-methylpiperidin-1-yl]-1,4-dioxobutan-2-yl]-1,3-thiazole-5-carboxamide
• SMILES: C[C@H](NC(=O)[C@H](CC(=O)N1CCCC[C@@H]1C)NC(=O)CCC(C)(C)CC1CC[C@H](C)N(C(=O)C[C@H](NC(=O)c2cncs2)C(=O)N[C@@H](C)c2ncc(-c3ccc(F)cc3F)[nH]2)C1)c1ncc(-c2ccc(F)cc2F)[nH]1
• InChI: InChI=1S/C53H65F4N11O6S/c1-29-9-7-8-18-67(29)46(70)21-40(50(72)61-31(3)48-59-24-42(64-48)36-14-12-34(54)19-38(36)56)63-45(69)16-17-53(5,6)23-33-11-10-30(2)68(27-33)47(71)22-41(66-52(74)44-26-58-28-75-44)51(73)62-32(4)49-60-25-43(65-49)37-15-13-35(55)20-39(37)57/h12-15,19-20,24-26,28-33,40-41H,7-11,16-18,21-23,27H2,1-6H3,(H,59,64)(H,60,65)(H,61,72)(H,62,73)(H,63,69)(H,66,74)/t29-,30-,31-,32-,33?,40-,41-/m0/s1
• InChIKey: QWKYZXCVIIBYRA-YOJFJGNDSA-N
• XLogP: 7.82
• TPSA: 227.27 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 20
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1060.23
LogP ≤ 5	7.82
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[(1S)-1-[5-(2,4-difluorophenyl)-1H-imidazol-2-yl]ethyl]amino]-4-[(2S)-5-[5-[[(2S)-1-[[(1S)-1-[5-(2,4-difluorophenyl)-1H-imidazol-2-yl]ethyl]amino]-4-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxobutan-2-yl]amino]-2,2-dimethyl-5-oxopentyl]-2-methylpiperidin-1-yl]-1,4-dioxobutan-2-yl]-1,3-thiazole-5-carboxamide?

The IUPAC name of N-[(2S)-1-[[(1S)-1-[5-(2,4-difluorophenyl)-1H-imidazol-2-yl]ethyl]amino]-4-[(2S)-5-[5-[[(2S)-1-[[(1S)-1-[5-(2,4-difluorophenyl)-1H-imidazol-2-yl]ethyl]amino]-4-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxobutan-2-yl]amino]-2,2-dimethyl-5-oxopentyl]-2-methylpiperidin-1-yl]-1,4-dioxobutan-2-yl]-1,3-thiazole-5-carboxamide (CID 155179490) is N-[(2S)-1-[[(1S)-1-[5-(2,4-difluorophenyl)-1H-imidazol-2-yl]ethyl]amino]-4-[(2S)-5-[5-[[(2S)-1-[[(1S)-1-[5-(2,4-difluorophenyl)-1H-imidazol-2-yl]ethyl]amino]-4-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxobutan-2-yl]amino]-2,2-dimethyl-5-oxopentyl]-2-methylpiperidin-1-yl]-1,4-dioxobutan-2-yl]-1,3-thiazole-5-carboxamide.

What is the SMILES notation for N-[(2S)-1-[[(1S)-1-[5-(2,4-difluorophenyl)-1H-imidazol-2-yl]ethyl]amino]-4-[(2S)-5-[5-[[(2S)-1-[[(1S)-1-[5-(2,4-difluorophenyl)-1H-imidazol-2-yl]ethyl]amino]-4-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxobutan-2-yl]amino]-2,2-dimethyl-5-oxopentyl]-2-methylpiperidin-1-yl]-1,4-dioxobutan-2-yl]-1,3-thiazole-5-carboxamide?

The canonical SMILES for N-[(2S)-1-[[(1S)-1-[5-(2,4-difluorophenyl)-1H-imidazol-2-yl]ethyl]amino]-4-[(2S)-5-[5-[[(2S)-1-[[(1S)-1-[5-(2,4-difluorophenyl)-1H-imidazol-2-yl]ethyl]amino]-4-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxobutan-2-yl]amino]-2,2-dimethyl-5-oxopentyl]-2-methylpiperidin-1-yl]-1,4-dioxobutan-2-yl]-1,3-thiazole-5-carboxamide is C[C@H](NC(=O)[C@H](CC(=O)N1CCCC[C@@H]1C)NC(=O)CCC(C)(C)CC1CC[C@H](C)N(C(=O)C[C@H](NC(=O)c2cncs2)C(=O)N[C@@H](C)c2ncc(-c3ccc(F)cc3F)[nH]2)C1)c1ncc(-c2ccc(F)cc2F)[nH]1.

What is the InChIKey of N-[(2S)-1-[[(1S)-1-[5-(2,4-difluorophenyl)-1H-imidazol-2-yl]ethyl]amino]-4-[(2S)-5-[5-[[(2S)-1-[[(1S)-1-[5-(2,4-difluorophenyl)-1H-imidazol-2-yl]ethyl]amino]-4-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxobutan-2-yl]amino]-2,2-dimethyl-5-oxopentyl]-2-methylpiperidin-1-yl]-1,4-dioxobutan-2-yl]-1,3-thiazole-5-carboxamide?

The InChIKey is QWKYZXCVIIBYRA-YOJFJGNDSA-N. The full InChI is InChI=1S/C53H65F4N11O6S/c1-29-9-7-8-18-67(29)46(70)21-40(50(72)61-31(3)48-59-24-42(64-48)36-14-12-34(54)19-38(36)56)63-45(69)16-17-53(5,6)23-33-11-10-30(2)68(27-33)47(71)22-41(66-52(74)44-26-58-28-75-44)51(73)62-32(4)49-60-25-43(65-49)37-15-13-35(55)20-39(37)57/h12-15,19-20,24-26,28-33,40-41H,7-11,16-18,21-23,27H2,1-6H3,(H,59,64)(H,60,65)(H,61,72)(H,62,73)(H,63,69)(H,66,74)/t29-,30-,31-,32-,33?,40-,41-/m0/s1.

What are the key properties of N-[(2S)-1-[[(1S)-1-[5-(2,4-difluorophenyl)-1H-imidazol-2-yl]ethyl]amino]-4-[(2S)-5-[5-[[(2S)-1-[[(1S)-1-[5-(2,4-difluorophenyl)-1H-imidazol-2-yl]ethyl]amino]-4-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxobutan-2-yl]amino]-2,2-dimethyl-5-oxopentyl]-2-methylpiperidin-1-yl]-1,4-dioxobutan-2-yl]-1,3-thiazole-5-carboxamide?

N-[(2S)-1-[[(1S)-1-[5-(2,4-difluorophenyl)-1H-imidazol-2-yl]ethyl]amino]-4-[(2S)-5-[5-[[(2S)-1-[[(1S)-1-[5-(2,4-difluorophenyl)-1H-imidazol-2-yl]ethyl]amino]-4-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxobutan-2-yl]amino]-2,2-dimethyl-5-oxopentyl]-2-methylpiperidin-1-yl]-1,4-dioxobutan-2-yl]-1,3-thiazole-5-carboxamide has a molecular weight of 1060.23 g/mol, XLogP of 7.82, 20 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[[(1S)-1-[5-(2,4-difluorophenyl)-1H-imidazol-2-yl]ethyl]amino]-4-[(2S)-5-[5-[[(2S)-1-[[(1S)-1-[5-(2,4-difluorophenyl)-1H-imidazol-2-yl]ethyl]amino]-4-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxobutan-2-yl]amino]-2,2-dimethyl-5-oxopentyl]-2-methylpiperidin-1-yl]-1,4-dioxobutan-2-yl]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 155179490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).