methyl N-[(2S)-1-[(2S)-2-[4-[7-[2-[(2S)-1-[(2S)-2,3-dimethylbutanoyl]piperidin-2-yl]-1H-imidazol-5-yl]dibenzo-p-dioxin-2-yl]-3H-pyrrol-2-yl]piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C42H52N6O6 — CID 58315877

About methyl N-[(2S)-1-[(2S)-2-[4-[7-[2-[(2S)-1-[(2S)-2,3-dimethylbutanoyl]piperidin-2-yl]-1H-imidazol-5-yl]dibenzo-p-dioxin-2-yl]-3H-pyrrol-2-yl]piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[(2S)-2-[4-[7-[2-[(2S)-1-[(2S)-2,3-dimethylbutanoyl]piperidin-2-yl]-1H-imidazol-5-yl]dibenzo-p-dioxin-2-yl]-3H-pyrrol-2-yl]piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 58315877) has the molecular formula C42H52N6O6 and a molecular weight of 736.91 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S)-2-[4-[7-[2-[(2S)-1-[(2S)-2,3-dimethylbutanoyl]piperidin-2-yl]-1H-imidazol-5-yl]dibenzo-p-dioxin-2-yl]-3H-pyrrol-2-yl]piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[(2S)-2-[4-[7-[2-[(2S)-1-[(2S)-2,3-dimethylbutanoyl]piperidin-2-yl]-1H-imidazol-5-yl]dibenzo-p-dioxin-2-yl]-3H-pyrrol-2-yl]piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 58315877
• Molecular Formula: C42H52N6O6
• Molecular Weight: 736.91 g/mol
• Exact Mass: 736.39
• IUPAC Name: methyl N-[(2S)-1-[(2S)-2-[4-[7-[2-[(2S)-1-[(2S)-2,3-dimethylbutanoyl]piperidin-2-yl]-1H-imidazol-5-yl]dibenzo-p-dioxin-2-yl]-3H-pyrrol-2-yl]piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)N1CCCC[C@H]1C1=NC=C(c2ccc3c(c2)Oc2ccc(-c4cnc([C@@H]5CCCCN5C(=O)[C@@H](C)C(C)C)[nH]4)cc2O3)C1)C(C)C
• InChI: InChI=1S/C42H52N6O6/c1-24(2)26(5)40(49)48-18-10-8-12-33(48)39-44-23-31(45-39)28-14-16-35-37(21-28)54-34-15-13-27(20-36(34)53-35)29-19-30(43-22-29)32-11-7-9-17-47(32)41(50)38(25(3)4)46-42(51)52-6/h13-16,20-26,32-33,38H,7-12,17-19H2,1-6H3,(H,44,45)(H,46,51)/t26-,32-,33-,38-/m0/s1
• InChIKey: OKACSRAFNRNNEX-LPAXNFPLSA-N
• XLogP: 8.27
• TPSA: 138.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	736.91
LogP ≤ 5	8.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[(2S)-2-[4-[7-[2-[(2S)-1-[(2S)-2,3-dimethylbutanoyl]piperidin-2-yl]-1H-imidazol-5-yl]dibenzo-p-dioxin-2-yl]-3H-pyrrol-2-yl]piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-1-[(2S)-2-[4-[7-[2-[(2S)-1-[(2S)-2,3-dimethylbutanoyl]piperidin-2-yl]-1H-imidazol-5-yl]dibenzo-p-dioxin-2-yl]-3H-pyrrol-2-yl]piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 58315877) is methyl N-[(2S)-1-[(2S)-2-[4-[7-[2-[(2S)-1-[(2S)-2,3-dimethylbutanoyl]piperidin-2-yl]-1H-imidazol-5-yl]dibenzo-p-dioxin-2-yl]-3H-pyrrol-2-yl]piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S)-1-[(2S)-2-[4-[7-[2-[(2S)-1-[(2S)-2,3-dimethylbutanoyl]piperidin-2-yl]-1H-imidazol-5-yl]dibenzo-p-dioxin-2-yl]-3H-pyrrol-2-yl]piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-1-[(2S)-2-[4-[7-[2-[(2S)-1-[(2S)-2,3-dimethylbutanoyl]piperidin-2-yl]-1H-imidazol-5-yl]dibenzo-p-dioxin-2-yl]-3H-pyrrol-2-yl]piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1CCCC[C@H]1C1=NC=C(c2ccc3c(c2)Oc2ccc(-c4cnc([C@@H]5CCCCN5C(=O)[C@@H](C)C(C)C)[nH]4)cc2O3)C1)C(C)C.

What is the InChIKey of methyl N-[(2S)-1-[(2S)-2-[4-[7-[2-[(2S)-1-[(2S)-2,3-dimethylbutanoyl]piperidin-2-yl]-1H-imidazol-5-yl]dibenzo-p-dioxin-2-yl]-3H-pyrrol-2-yl]piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is OKACSRAFNRNNEX-LPAXNFPLSA-N. The full InChI is InChI=1S/C42H52N6O6/c1-24(2)26(5)40(49)48-18-10-8-12-33(48)39-44-23-31(45-39)28-14-16-35-37(21-28)54-34-15-13-27(20-36(34)53-35)29-19-30(43-22-29)32-11-7-9-17-47(32)41(50)38(25(3)4)46-42(51)52-6/h13-16,20-26,32-33,38H,7-12,17-19H2,1-6H3,(H,44,45)(H,46,51)/t26-,32-,33-,38-/m0/s1.

What are the key properties of methyl N-[(2S)-1-[(2S)-2-[4-[7-[2-[(2S)-1-[(2S)-2,3-dimethylbutanoyl]piperidin-2-yl]-1H-imidazol-5-yl]dibenzo-p-dioxin-2-yl]-3H-pyrrol-2-yl]piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

methyl N-[(2S)-1-[(2S)-2-[4-[7-[2-[(2S)-1-[(2S)-2,3-dimethylbutanoyl]piperidin-2-yl]-1H-imidazol-5-yl]dibenzo-p-dioxin-2-yl]-3H-pyrrol-2-yl]piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 736.91 g/mol, XLogP of 8.27, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[(2S)-2-[4-[7-[2-[(2S)-1-[(2S)-2,3-dimethylbutanoyl]piperidin-2-yl]-1H-imidazol-5-yl]dibenzo-p-dioxin-2-yl]-3H-pyrrol-2-yl]piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 58315877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).