(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(4,5-dihydro-1,3-thiazol-2-ylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2,3-dimethylbutan-1-one

C40H50N8O2S — CID 58490659

About (2S)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(4,5-dihydro-1,3-thiazol-2-ylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2,3-dimethylbutan-1-one

(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(4,5-dihydro-1,3-thiazol-2-ylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2,3-dimethylbutan-1-one (PubChem CID 58490659) has the molecular formula C40H50N8O2S and a molecular weight of 706.96 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(4,5-dihydro-1,3-thiazol-2-ylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2,3-dimethylbutan-1-one.

Molecular Properties

• Compound Name: (2S)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(4,5-dihydro-1,3-thiazol-2-ylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2,3-dimethylbutan-1-one
• PubChem CID: 58490659
• Molecular Formula: C40H50N8O2S
• Molecular Weight: 706.96 g/mol
• Exact Mass: 706.38
• IUPAC Name: (2S)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(4,5-dihydro-1,3-thiazol-2-ylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2,3-dimethylbutan-1-one
• SMILES: CC(C)[C@H](C)C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC5=NCCS5)C(C)C)[nH]4)cc3)cc2)[nH]1
• InChI: InChI=1S/C40H50N8O2S/c1-24(2)26(5)38(49)47-19-6-8-33(47)36-42-22-31(44-36)29-14-10-27(11-15-29)28-12-16-30(17-13-28)32-23-43-37(45-32)34-9-7-20-48(34)39(50)35(25(3)4)46-40-41-18-21-51-40/h10-17,22-26,33-35H,6-9,18-21H2,1-5H3,(H,41,46)(H,42,44)(H,43,45)/t26-,33-,34-,35-/m0/s1
• InChIKey: FXUDEDVPNZTNLU-VHYXFDMTSA-N
• XLogP: 7.47
• TPSA: 122.37 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	706.96
LogP ≤ 5	7.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(4,5-dihydro-1,3-thiazol-2-ylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2,3-dimethylbutan-1-one?

The IUPAC name of (2S)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(4,5-dihydro-1,3-thiazol-2-ylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2,3-dimethylbutan-1-one (CID 58490659) is (2S)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(4,5-dihydro-1,3-thiazol-2-ylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2,3-dimethylbutan-1-one.

What is the SMILES notation for (2S)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(4,5-dihydro-1,3-thiazol-2-ylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2,3-dimethylbutan-1-one?

The canonical SMILES for (2S)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(4,5-dihydro-1,3-thiazol-2-ylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2,3-dimethylbutan-1-one is CC(C)[C@H](C)C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC5=NCCS5)C(C)C)[nH]4)cc3)cc2)[nH]1.

What is the InChIKey of (2S)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(4,5-dihydro-1,3-thiazol-2-ylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2,3-dimethylbutan-1-one?

The InChIKey is FXUDEDVPNZTNLU-VHYXFDMTSA-N. The full InChI is InChI=1S/C40H50N8O2S/c1-24(2)26(5)38(49)47-19-6-8-33(47)36-42-22-31(44-36)29-14-10-27(11-15-29)28-12-16-30(17-13-28)32-23-43-37(45-32)34-9-7-20-48(34)39(50)35(25(3)4)46-40-41-18-21-51-40/h10-17,22-26,33-35H,6-9,18-21H2,1-5H3,(H,41,46)(H,42,44)(H,43,45)/t26-,33-,34-,35-/m0/s1.

What are the key properties of (2S)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(4,5-dihydro-1,3-thiazol-2-ylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2,3-dimethylbutan-1-one?

(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(4,5-dihydro-1,3-thiazol-2-ylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2,3-dimethylbutan-1-one has a molecular weight of 706.96 g/mol, XLogP of 7.47, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(4,5-dihydro-1,3-thiazol-2-ylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2,3-dimethylbutan-1-one is sourced from PubChem (CID 58490659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).