methyl N-[(2S)-1-[[(1S)-1-[5-[7-[2-[(1S)-1-[[(2S)-2-(1,3-dioxetan-2-ylamino)-3-methylbutanoyl]amino]ethyl]-1H-imidazol-5-yl]dibenzo-p-dioxin-2-yl]-1H-imidazol-2-yl]ethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate

C36H44N8O8 — CID 70845562

About methyl N-[(2S)-1-[[(1S)-1-[5-[7-[2-[(1S)-1-[[(2S)-2-(1,3-dioxetan-2-ylamino)-3-methylbutanoyl]amino]ethyl]-1H-imidazol-5-yl]dibenzo-p-dioxin-2-yl]-1H-imidazol-2-yl]ethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[[(1S)-1-[5-[7-[2-[(1S)-1-[[(2S)-2-(1,3-dioxetan-2-ylamino)-3-methylbutanoyl]amino]ethyl]-1H-imidazol-5-yl]dibenzo-p-dioxin-2-yl]-1H-imidazol-2-yl]ethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 70845562) has the molecular formula C36H44N8O8 and a molecular weight of 716.80 g/mol. Its IUPAC name is methyl N-[(2S)-1-[[(1S)-1-[5-[7-[2-[(1S)-1-[[(2S)-2-(1,3-dioxetan-2-ylamino)-3-methylbutanoyl]amino]ethyl]-1H-imidazol-5-yl]dibenzo-p-dioxin-2-yl]-1H-imidazol-2-yl]ethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[[(1S)-1-[5-[7-[2-[(1S)-1-[[(2S)-2-(1,3-dioxetan-2-ylamino)-3-methylbutanoyl]amino]ethyl]-1H-imidazol-5-yl]dibenzo-p-dioxin-2-yl]-1H-imidazol-2-yl]ethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 70845562
• Molecular Formula: C36H44N8O8
• Molecular Weight: 716.80 g/mol
• Exact Mass: 716.33
• IUPAC Name: methyl N-[(2S)-1-[[(1S)-1-[5-[7-[2-[(1S)-1-[[(2S)-2-(1,3-dioxetan-2-ylamino)-3-methylbutanoyl]amino]ethyl]-1H-imidazol-5-yl]dibenzo-p-dioxin-2-yl]-1H-imidazol-2-yl]ethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)N[C@@H](C)c1ncc(-c2ccc3c(c2)Oc2ccc(-c4cnc([C@H](C)NC(=O)[C@@H](NC5OCO5)C(C)C)[nH]4)cc2O3)[nH]1)C(C)C
• InChI: InChI=1S/C36H44N8O8/c1-17(2)29(43-35(47)48-7)33(45)39-19(5)31-37-14-23(41-31)21-8-10-25-27(12-21)51-26-11-9-22(13-28(26)52-25)24-15-38-32(42-24)20(6)40-34(46)30(18(3)4)44-36-49-16-50-36/h8-15,17-20,29-30,36,44H,16H2,1-7H3,(H,37,41)(H,38,42)(H,39,45)(H,40,46)(H,43,47)/t19-,20-,29-,30-/m0/s1
• InChIKey: PXKOBVIPBKRJDR-BLQAFSTQSA-N
• XLogP: 5.00
• TPSA: 202.84 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	716.80
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[[(1S)-1-[5-[7-[2-[(1S)-1-[[(2S)-2-(1,3-dioxetan-2-ylamino)-3-methylbutanoyl]amino]ethyl]-1H-imidazol-5-yl]dibenzo-p-dioxin-2-yl]-1H-imidazol-2-yl]ethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-1-[[(1S)-1-[5-[7-[2-[(1S)-1-[[(2S)-2-(1,3-dioxetan-2-ylamino)-3-methylbutanoyl]amino]ethyl]-1H-imidazol-5-yl]dibenzo-p-dioxin-2-yl]-1H-imidazol-2-yl]ethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate (CID 70845562) is methyl N-[(2S)-1-[[(1S)-1-[5-[7-[2-[(1S)-1-[[(2S)-2-(1,3-dioxetan-2-ylamino)-3-methylbutanoyl]amino]ethyl]-1H-imidazol-5-yl]dibenzo-p-dioxin-2-yl]-1H-imidazol-2-yl]ethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S)-1-[[(1S)-1-[5-[7-[2-[(1S)-1-[[(2S)-2-(1,3-dioxetan-2-ylamino)-3-methylbutanoyl]amino]ethyl]-1H-imidazol-5-yl]dibenzo-p-dioxin-2-yl]-1H-imidazol-2-yl]ethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-1-[[(1S)-1-[5-[7-[2-[(1S)-1-[[(2S)-2-(1,3-dioxetan-2-ylamino)-3-methylbutanoyl]amino]ethyl]-1H-imidazol-5-yl]dibenzo-p-dioxin-2-yl]-1H-imidazol-2-yl]ethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N[C@@H](C)c1ncc(-c2ccc3c(c2)Oc2ccc(-c4cnc([C@H](C)NC(=O)[C@@H](NC5OCO5)C(C)C)[nH]4)cc2O3)[nH]1)C(C)C.

What is the InChIKey of methyl N-[(2S)-1-[[(1S)-1-[5-[7-[2-[(1S)-1-[[(2S)-2-(1,3-dioxetan-2-ylamino)-3-methylbutanoyl]amino]ethyl]-1H-imidazol-5-yl]dibenzo-p-dioxin-2-yl]-1H-imidazol-2-yl]ethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is PXKOBVIPBKRJDR-BLQAFSTQSA-N. The full InChI is InChI=1S/C36H44N8O8/c1-17(2)29(43-35(47)48-7)33(45)39-19(5)31-37-14-23(41-31)21-8-10-25-27(12-21)51-26-11-9-22(13-28(26)52-25)24-15-38-32(42-24)20(6)40-34(46)30(18(3)4)44-36-49-16-50-36/h8-15,17-20,29-30,36,44H,16H2,1-7H3,(H,37,41)(H,38,42)(H,39,45)(H,40,46)(H,43,47)/t19-,20-,29-,30-/m0/s1.

What are the key properties of methyl N-[(2S)-1-[[(1S)-1-[5-[7-[2-[(1S)-1-[[(2S)-2-(1,3-dioxetan-2-ylamino)-3-methylbutanoyl]amino]ethyl]-1H-imidazol-5-yl]dibenzo-p-dioxin-2-yl]-1H-imidazol-2-yl]ethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?

methyl N-[(2S)-1-[[(1S)-1-[5-[7-[2-[(1S)-1-[[(2S)-2-(1,3-dioxetan-2-ylamino)-3-methylbutanoyl]amino]ethyl]-1H-imidazol-5-yl]dibenzo-p-dioxin-2-yl]-1H-imidazol-2-yl]ethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 716.80 g/mol, XLogP of 5.00, 13 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[[(1S)-1-[5-[7-[2-[(1S)-1-[[(2S)-2-(1,3-dioxetan-2-ylamino)-3-methylbutanoyl]amino]ethyl]-1H-imidazol-5-yl]dibenzo-p-dioxin-2-yl]-1H-imidazol-2-yl]ethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 70845562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).