methyl N-[(2S)-1-[(2S)-2-[5-[2-[2-[(6S)-5-[(2S)-2,3-dimethylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-3H-benzimidazol-5-yl]quinazolin-6-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;sulfane

C41H57N9O4S4 — CID 159977704

About methyl N-[(2S)-1-[(2S)-2-[5-[2-[2-[(6S)-5-[(2S)-2,3-dimethylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-3H-benzimidazol-5-yl]quinazolin-6-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;sulfane

methyl N-[(2S)-1-[(2S)-2-[5-[2-[2-[(6S)-5-[(2S)-2,3-dimethylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-3H-benzimidazol-5-yl]quinazolin-6-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;sulfane (PubChem CID 159977704) has the molecular formula C41H57N9O4S4 and a molecular weight of 868.23 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S)-2-[5-[2-[2-[(6S)-5-[(2S)-2,3-dimethylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-3H-benzimidazol-5-yl]quinazolin-6-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;sulfane.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[(2S)-2-[5-[2-[2-[(6S)-5-[(2S)-2,3-dimethylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-3H-benzimidazol-5-yl]quinazolin-6-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;sulfane
• PubChem CID: 159977704
• Molecular Formula: C41H57N9O4S4
• Molecular Weight: 868.23 g/mol
• Exact Mass: 867.34
• IUPAC Name: methyl N-[(2S)-1-[(2S)-2-[5-[2-[2-[(6S)-5-[(2S)-2,3-dimethylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-3H-benzimidazol-5-yl]quinazolin-6-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;sulfane
• SMILES: COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc3nc(-c4ccc5nc([C@@H]6CC7(CC7)CN6C(=O)[C@@H](C)C(C)C)[nH]c5c4)ncc3c2)[nH]1)C(C)C.S.S.S.S
• InChI: InChI=1S/C41H49N9O4.4H2S/c1-22(2)24(5)38(51)50-21-41(13-14-41)18-33(50)37-45-29-12-10-26(17-30(29)46-37)35-42-19-27-16-25(9-11-28(27)44-35)31-20-43-36(47-31)32-8-7-15-49(32)39(52)34(23(3)4)48-40(53)54-6;;;;/h9-12,16-17,19-20,22-24,32-34H,7-8,13-15,18,21H2,1-6H3,(H,43,47)(H,45,46)(H,48,53);4*1H2/t24-,32-,33-,34-;;;;/m0..../s1
• InChIKey: OFJDIYSLAHHNBM-UITFBEBMSA-N
• XLogP: 7.40
• TPSA: 162.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	868.23
LogP ≤ 5	7.40
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[(2S)-2-[5-[2-[2-[(6S)-5-[(2S)-2,3-dimethylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-3H-benzimidazol-5-yl]quinazolin-6-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;sulfane?

The IUPAC name of methyl N-[(2S)-1-[(2S)-2-[5-[2-[2-[(6S)-5-[(2S)-2,3-dimethylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-3H-benzimidazol-5-yl]quinazolin-6-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;sulfane (CID 159977704) is methyl N-[(2S)-1-[(2S)-2-[5-[2-[2-[(6S)-5-[(2S)-2,3-dimethylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-3H-benzimidazol-5-yl]quinazolin-6-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;sulfane.

What is the SMILES notation for methyl N-[(2S)-1-[(2S)-2-[5-[2-[2-[(6S)-5-[(2S)-2,3-dimethylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-3H-benzimidazol-5-yl]quinazolin-6-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;sulfane?

The canonical SMILES for methyl N-[(2S)-1-[(2S)-2-[5-[2-[2-[(6S)-5-[(2S)-2,3-dimethylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-3H-benzimidazol-5-yl]quinazolin-6-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;sulfane is COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc3nc(-c4ccc5nc([C@@H]6CC7(CC7)CN6C(=O)[C@@H](C)C(C)C)[nH]c5c4)ncc3c2)[nH]1)C(C)C.S.S.S.S.

What is the InChIKey of methyl N-[(2S)-1-[(2S)-2-[5-[2-[2-[(6S)-5-[(2S)-2,3-dimethylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-3H-benzimidazol-5-yl]quinazolin-6-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;sulfane?

The InChIKey is OFJDIYSLAHHNBM-UITFBEBMSA-N. The full InChI is InChI=1S/C41H49N9O4.4H2S/c1-22(2)24(5)38(51)50-21-41(13-14-41)18-33(50)37-45-29-12-10-26(17-30(29)46-37)35-42-19-27-16-25(9-11-28(27)44-35)31-20-43-36(47-31)32-8-7-15-49(32)39(52)34(23(3)4)48-40(53)54-6;;;;/h9-12,16-17,19-20,22-24,32-34H,7-8,13-15,18,21H2,1-6H3,(H,43,47)(H,45,46)(H,48,53);4*1H2/t24-,32-,33-,34-;;;;/m0..../s1.

What are the key properties of methyl N-[(2S)-1-[(2S)-2-[5-[2-[2-[(6S)-5-[(2S)-2,3-dimethylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-3H-benzimidazol-5-yl]quinazolin-6-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;sulfane?

methyl N-[(2S)-1-[(2S)-2-[5-[2-[2-[(6S)-5-[(2S)-2,3-dimethylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-3H-benzimidazol-5-yl]quinazolin-6-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;sulfane has a molecular weight of 868.23 g/mol, XLogP of 7.40, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[(2S)-2-[5-[2-[2-[(6S)-5-[(2S)-2,3-dimethylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-3H-benzimidazol-5-yl]quinazolin-6-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;sulfane is sourced from PubChem (CID 159977704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).