(2S)-2-(1H-imidazol-2-ylamino)-3-methyl-1-[(2S)-2-[6-[6-[2-[(2S)-1-[(2S)-3-methyl-2-(1,3-thiazol-2-ylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]butan-1-one;(2S)-3-methyl-1-[(2S)-2-[6-[6-[2-[(2S)-1-[(2S)-3-methyl-2-(1,3-thiazol-2-ylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-(1,3-oxazol-2-ylamino)butan-1-one

C88H97N21O5S2 — CID 157345368

About (2S)-2-(1H-imidazol-2-ylamino)-3-methyl-1-[(2S)-2-[6-[6-[2-[(2S)-1-[(2S)-3-methyl-2-(1,3-thiazol-2-ylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]butan-1-one;(2S)-3-methyl-1-[(2S)-2-[6-[6-[2-[(2S)-1-[(2S)-3-methyl-2-(1,3-thiazol-2-ylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-(1,3-oxazol-2-ylamino)butan-1-one

(2S)-2-(1H-imidazol-2-ylamino)-3-methyl-1-[(2S)-2-[6-[6-[2-[(2S)-1-[(2S)-3-methyl-2-(1,3-thiazol-2-ylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]butan-1-one;(2S)-3-methyl-1-[(2S)-2-[6-[6-[2-[(2S)-1-[(2S)-3-methyl-2-(1,3-thiazol-2-ylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-(1,3-oxazol-2-ylamino)butan-1-one (PubChem CID 157345368) has the molecular formula C88H97N21O5S2 and a molecular weight of 1593.02 g/mol. Its IUPAC name is (2S)-2-(1H-imidazol-2-ylamino)-3-methyl-1-[(2S)-2-[6-[6-[2-[(2S)-1-[(2S)-3-methyl-2-(1,3-thiazol-2-ylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]butan-1-one;(2S)-3-methyl-1-[(2S)-2-[6-[6-[2-[(2S)-1-[(2S)-3-methyl-2-(1,3-thiazol-2-ylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-(1,3-oxazol-2-ylamino)butan-1-one.

Molecular Properties

• Compound Name: (2S)-2-(1H-imidazol-2-ylamino)-3-methyl-1-[(2S)-2-[6-[6-[2-[(2S)-1-[(2S)-3-methyl-2-(1,3-thiazol-2-ylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]butan-1-one;(2S)-3-methyl-1-[(2S)-2-[6-[6-[2-[(2S)-1-[(2S)-3-methyl-2-(1,3-thiazol-2-ylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-(1,3-oxazol-2-ylamino)butan-1-one
• PubChem CID: 157345368
• Molecular Formula: C88H97N21O5S2
• Molecular Weight: 1593.02 g/mol
• Exact Mass: 1591.74
• IUPAC Name: (2S)-2-(1H-imidazol-2-ylamino)-3-methyl-1-[(2S)-2-[6-[6-[2-[(2S)-1-[(2S)-3-methyl-2-(1,3-thiazol-2-ylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]butan-1-one;(2S)-3-methyl-1-[(2S)-2-[6-[6-[2-[(2S)-1-[(2S)-3-methyl-2-(1,3-thiazol-2-ylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-(1,3-oxazol-2-ylamino)butan-1-one
• SMILES: CC(C)[C@H](Nc1nccs1)C(=O)N1CCC[C@H]1c1ncc(-c2ccc3cc(-c4ccc5nc([C@@H]6CCCN6C(=O)[C@@H](Nc6ncc[nH]6)C(C)C)[nH]c5c4)ccc3c2)[nH]1.CC(C)[C@H](Nc1nccs1)C(=O)N1CCC[C@H]1c1ncc(-c2ccc3cc(-c4ccc5nc([C@@H]6CCCN6C(=O)[C@@H](Nc6ncco6)C(C)C)[nH]c5c4)ccc3c2)[nH]1
• InChI: InChI=1S/C44H49N11O2S.C44H48N10O3S/c1-25(2)37(52-43-45-15-16-46-43)41(56)55-19-6-8-36(55)40-49-32-14-13-30(23-33(32)50-40)28-9-10-29-22-31(12-11-27(29)21-28)34-24-48-39(51-34)35-7-5-18-54(35)42(57)38(26(3)4)53-44-47-17-20-58-44;1-25(2)37(51-43-45-15-19-57-43)41(55)54-18-6-8-36(54)40-48-32-14-13-30(23-33(32)49-40)28-9-10-29-22-31(12-11-27(29)21-28)34-24-47-39(50-34)35-7-5-17-53(35)42(56)38(26(3)4)52-44-46-16-20-58-44/h9-17,20-26,35-38H,5-8,18-19H2,1-4H3,(H,47,53)(H,48,51)(H,49,50)(H2,45,46,52);9-16,19-26,35-38H,5-8,17-18H2,1-4H3,(H,45,51)(H,46,52)(H,47,50)(H,48,49)/t2*35-,36-,37-,38-/m00/s1
• InChIKey: BGWZSHHGTVPDEQ-GJIFMUIVSA-N
• XLogP: 17.37
• TPSA: 324.57 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 19
• Rotatable Bonds: 24
• Heavy Atoms: 116
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1593.02
LogP ≤ 5	17.37
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	19

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(1H-imidazol-2-ylamino)-3-methyl-1-[(2S)-2-[6-[6-[2-[(2S)-1-[(2S)-3-methyl-2-(1,3-thiazol-2-ylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]butan-1-one;(2S)-3-methyl-1-[(2S)-2-[6-[6-[2-[(2S)-1-[(2S)-3-methyl-2-(1,3-thiazol-2-ylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-(1,3-oxazol-2-ylamino)butan-1-one?

The IUPAC name of (2S)-2-(1H-imidazol-2-ylamino)-3-methyl-1-[(2S)-2-[6-[6-[2-[(2S)-1-[(2S)-3-methyl-2-(1,3-thiazol-2-ylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]butan-1-one;(2S)-3-methyl-1-[(2S)-2-[6-[6-[2-[(2S)-1-[(2S)-3-methyl-2-(1,3-thiazol-2-ylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-(1,3-oxazol-2-ylamino)butan-1-one (CID 157345368) is (2S)-2-(1H-imidazol-2-ylamino)-3-methyl-1-[(2S)-2-[6-[6-[2-[(2S)-1-[(2S)-3-methyl-2-(1,3-thiazol-2-ylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]butan-1-one;(2S)-3-methyl-1-[(2S)-2-[6-[6-[2-[(2S)-1-[(2S)-3-methyl-2-(1,3-thiazol-2-ylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-(1,3-oxazol-2-ylamino)butan-1-one.

What is the SMILES notation for (2S)-2-(1H-imidazol-2-ylamino)-3-methyl-1-[(2S)-2-[6-[6-[2-[(2S)-1-[(2S)-3-methyl-2-(1,3-thiazol-2-ylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]butan-1-one;(2S)-3-methyl-1-[(2S)-2-[6-[6-[2-[(2S)-1-[(2S)-3-methyl-2-(1,3-thiazol-2-ylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-(1,3-oxazol-2-ylamino)butan-1-one?

The canonical SMILES for (2S)-2-(1H-imidazol-2-ylamino)-3-methyl-1-[(2S)-2-[6-[6-[2-[(2S)-1-[(2S)-3-methyl-2-(1,3-thiazol-2-ylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]butan-1-one;(2S)-3-methyl-1-[(2S)-2-[6-[6-[2-[(2S)-1-[(2S)-3-methyl-2-(1,3-thiazol-2-ylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-(1,3-oxazol-2-ylamino)butan-1-one is CC(C)[C@H](Nc1nccs1)C(=O)N1CCC[C@H]1c1ncc(-c2ccc3cc(-c4ccc5nc([C@@H]6CCCN6C(=O)[C@@H](Nc6ncc[nH]6)C(C)C)[nH]c5c4)ccc3c2)[nH]1.CC(C)[C@H](Nc1nccs1)C(=O)N1CCC[C@H]1c1ncc(-c2ccc3cc(-c4ccc5nc([C@@H]6CCCN6C(=O)[C@@H](Nc6ncco6)C(C)C)[nH]c5c4)ccc3c2)[nH]1.

What is the InChIKey of (2S)-2-(1H-imidazol-2-ylamino)-3-methyl-1-[(2S)-2-[6-[6-[2-[(2S)-1-[(2S)-3-methyl-2-(1,3-thiazol-2-ylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]butan-1-one;(2S)-3-methyl-1-[(2S)-2-[6-[6-[2-[(2S)-1-[(2S)-3-methyl-2-(1,3-thiazol-2-ylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-(1,3-oxazol-2-ylamino)butan-1-one?

The InChIKey is BGWZSHHGTVPDEQ-GJIFMUIVSA-N. The full InChI is InChI=1S/C44H49N11O2S.C44H48N10O3S/c1-25(2)37(52-43-45-15-16-46-43)41(56)55-19-6-8-36(55)40-49-32-14-13-30(23-33(32)50-40)28-9-10-29-22-31(12-11-27(29)21-28)34-24-48-39(51-34)35-7-5-18-54(35)42(57)38(26(3)4)53-44-47-17-20-58-44;1-25(2)37(51-43-45-15-19-57-43)41(55)54-18-6-8-36(54)40-48-32-14-13-30(23-33(32)49-40)28-9-10-29-22-31(12-11-27(29)21-28)34-24-47-39(50-34)35-7-5-17-53(35)42(56)38(26(3)4)52-44-46-16-20-58-44/h9-17,20-26,35-38H,5-8,18-19H2,1-4H3,(H,47,53)(H,48,51)(H,49,50)(H2,45,46,52);9-16,19-26,35-38H,5-8,17-18H2,1-4H3,(H,45,51)(H,46,52)(H,47,50)(H,48,49)/t2*35-,36-,37-,38-/m00/s1.

What are the key properties of (2S)-2-(1H-imidazol-2-ylamino)-3-methyl-1-[(2S)-2-[6-[6-[2-[(2S)-1-[(2S)-3-methyl-2-(1,3-thiazol-2-ylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]butan-1-one;(2S)-3-methyl-1-[(2S)-2-[6-[6-[2-[(2S)-1-[(2S)-3-methyl-2-(1,3-thiazol-2-ylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-(1,3-oxazol-2-ylamino)butan-1-one?

(2S)-2-(1H-imidazol-2-ylamino)-3-methyl-1-[(2S)-2-[6-[6-[2-[(2S)-1-[(2S)-3-methyl-2-(1,3-thiazol-2-ylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]butan-1-one;(2S)-3-methyl-1-[(2S)-2-[6-[6-[2-[(2S)-1-[(2S)-3-methyl-2-(1,3-thiazol-2-ylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-(1,3-oxazol-2-ylamino)butan-1-one has a molecular weight of 1593.02 g/mol, XLogP of 17.37, 24 rotatable bonds, 9 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-(1H-imidazol-2-ylamino)-3-methyl-1-[(2S)-2-[6-[6-[2-[(2S)-1-[(2S)-3-methyl-2-(1,3-thiazol-2-ylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]butan-1-one;(2S)-3-methyl-1-[(2S)-2-[6-[6-[2-[(2S)-1-[(2S)-3-methyl-2-(1,3-thiazol-2-ylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-(1,3-oxazol-2-ylamino)butan-1-one is sourced from PubChem (CID 157345368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).