methyl N-[(2S)-1-[2-[7-[4-[2-[[[(2S)-2-acetamido-3-methylbutanoyl]-cyclohexylamino]methyl]-3H-thieno[2,3-e]benzimidazol-7-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C51H58N8O5S — CID 70937384

About methyl N-[(2S)-1-[2-[7-[4-[2-[[[(2S)-2-acetamido-3-methylbutanoyl]-cyclohexylamino]methyl]-3H-thieno[2,3-e]benzimidazol-7-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[2-[7-[4-[2-[[[(2S)-2-acetamido-3-methylbutanoyl]-cyclohexylamino]methyl]-3H-thieno[2,3-e]benzimidazol-7-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 70937384) has the molecular formula C51H58N8O5S and a molecular weight of 895.14 g/mol. Its IUPAC name is methyl N-[(2S)-1-[2-[7-[4-[2-[[[(2S)-2-acetamido-3-methylbutanoyl]-cyclohexylamino]methyl]-3H-thieno[2,3-e]benzimidazol-7-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[2-[7-[4-[2-[[[(2S)-2-acetamido-3-methylbutanoyl]-cyclohexylamino]methyl]-3H-thieno[2,3-e]benzimidazol-7-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 70937384
• Molecular Formula: C51H58N8O5S
• Molecular Weight: 895.14 g/mol
• Exact Mass: 894.43
• IUPAC Name: methyl N-[(2S)-1-[2-[7-[4-[2-[[[(2S)-2-acetamido-3-methylbutanoyl]-cyclohexylamino]methyl]-3H-thieno[2,3-e]benzimidazol-7-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)N1CCCC1c1nc2c(ccc3cc(-c4ccc(-c5cc6ccc7[nH]c(CN(C(=O)[C@@H](NC(C)=O)C(C)C)C8CCCCC8)nc7c6s5)cc4)ccc32)[nH]1)C(C)C
• InChI: InChI=1S/C51H58N8O5S/c1-28(2)43(52-30(5)60)50(62)59(36-11-8-7-9-12-36)27-42-53-39-23-20-35-26-41(65-47(35)46(39)55-42)32-16-14-31(15-17-32)33-18-21-37-34(25-33)19-22-38-45(37)56-48(54-38)40-13-10-24-58(40)49(61)44(29(3)4)57-51(63)64-6/h14-23,25-26,28-29,36,40,43-44H,7-13,24,27H2,1-6H3,(H,52,60)(H,53,55)(H,54,56)(H,57,63)/t40?,43-,44-/m0/s1
• InChIKey: AILXPZPCFDXDIT-XLESQIDMSA-N
• XLogP: 10.01
• TPSA: 165.41 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	895.14
LogP ≤ 5	10.01
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[2-[7-[4-[2-[[[(2S)-2-acetamido-3-methylbutanoyl]-cyclohexylamino]methyl]-3H-thieno[2,3-e]benzimidazol-7-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-1-[2-[7-[4-[2-[[[(2S)-2-acetamido-3-methylbutanoyl]-cyclohexylamino]methyl]-3H-thieno[2,3-e]benzimidazol-7-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 70937384) is methyl N-[(2S)-1-[2-[7-[4-[2-[[[(2S)-2-acetamido-3-methylbutanoyl]-cyclohexylamino]methyl]-3H-thieno[2,3-e]benzimidazol-7-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S)-1-[2-[7-[4-[2-[[[(2S)-2-acetamido-3-methylbutanoyl]-cyclohexylamino]methyl]-3H-thieno[2,3-e]benzimidazol-7-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-1-[2-[7-[4-[2-[[[(2S)-2-acetamido-3-methylbutanoyl]-cyclohexylamino]methyl]-3H-thieno[2,3-e]benzimidazol-7-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1CCCC1c1nc2c(ccc3cc(-c4ccc(-c5cc6ccc7[nH]c(CN(C(=O)[C@@H](NC(C)=O)C(C)C)C8CCCCC8)nc7c6s5)cc4)ccc32)[nH]1)C(C)C.

What is the InChIKey of methyl N-[(2S)-1-[2-[7-[4-[2-[[[(2S)-2-acetamido-3-methylbutanoyl]-cyclohexylamino]methyl]-3H-thieno[2,3-e]benzimidazol-7-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is AILXPZPCFDXDIT-XLESQIDMSA-N. The full InChI is InChI=1S/C51H58N8O5S/c1-28(2)43(52-30(5)60)50(62)59(36-11-8-7-9-12-36)27-42-53-39-23-20-35-26-41(65-47(35)46(39)55-42)32-16-14-31(15-17-32)33-18-21-37-34(25-33)19-22-38-45(37)56-48(54-38)40-13-10-24-58(40)49(61)44(29(3)4)57-51(63)64-6/h14-23,25-26,28-29,36,40,43-44H,7-13,24,27H2,1-6H3,(H,52,60)(H,53,55)(H,54,56)(H,57,63)/t40?,43-,44-/m0/s1.

What are the key properties of methyl N-[(2S)-1-[2-[7-[4-[2-[[[(2S)-2-acetamido-3-methylbutanoyl]-cyclohexylamino]methyl]-3H-thieno[2,3-e]benzimidazol-7-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

methyl N-[(2S)-1-[2-[7-[4-[2-[[[(2S)-2-acetamido-3-methylbutanoyl]-cyclohexylamino]methyl]-3H-thieno[2,3-e]benzimidazol-7-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 895.14 g/mol, XLogP of 10.01, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[2-[7-[4-[2-[[[(2S)-2-acetamido-3-methylbutanoyl]-cyclohexylamino]methyl]-3H-thieno[2,3-e]benzimidazol-7-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 70937384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).