methyl N-[(2S)-1-[(2S)-2-[7-[2-[2-[1-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]cyclohexyl]-3H-benzimidazol-5-yl]ethyl]-4,5-dihydro-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C44H58N8O6 — CID 71283786

About methyl N-[(2S)-1-[(2S)-2-[7-[2-[2-[1-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]cyclohexyl]-3H-benzimidazol-5-yl]ethyl]-4,5-dihydro-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[(2S)-2-[7-[2-[2-[1-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]cyclohexyl]-3H-benzimidazol-5-yl]ethyl]-4,5-dihydro-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 71283786) has the molecular formula C44H58N8O6 and a molecular weight of 795.00 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S)-2-[7-[2-[2-[1-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]cyclohexyl]-3H-benzimidazol-5-yl]ethyl]-4,5-dihydro-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[(2S)-2-[7-[2-[2-[1-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]cyclohexyl]-3H-benzimidazol-5-yl]ethyl]-4,5-dihydro-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 71283786
• Molecular Formula: C44H58N8O6
• Molecular Weight: 795.00 g/mol
• Exact Mass: 794.45
• IUPAC Name: methyl N-[(2S)-1-[(2S)-2-[7-[2-[2-[1-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]cyclohexyl]-3H-benzimidazol-5-yl]ethyl]-4,5-dihydro-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)NC1(c2nc3ccc(CCc4ccc5c(c4)CCc4[nH]c([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)nc4-5)cc3[nH]2)CCCCC1)C(C)C
• InChI: InChI=1S/C44H58N8O6/c1-25(2)35(49-42(55)57-5)39(53)51-44(20-8-7-9-21-44)41-46-31-18-15-28(24-33(31)47-41)13-12-27-14-17-30-29(23-27)16-19-32-37(30)48-38(45-32)34-11-10-22-52(34)40(54)36(26(3)4)50-43(56)58-6/h14-15,17-18,23-26,34-36H,7-13,16,19-22H2,1-6H3,(H,45,48)(H,46,47)(H,49,55)(H,50,56)(H,51,53)/t34-,35-,36-/m0/s1
• InChIKey: VCOSUBKFMFUMKJ-KVBYWJEESA-N
• XLogP: 6.54
• TPSA: 183.43 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	795.00
LogP ≤ 5	6.54
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[(2S)-2-[7-[2-[2-[1-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]cyclohexyl]-3H-benzimidazol-5-yl]ethyl]-4,5-dihydro-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-1-[(2S)-2-[7-[2-[2-[1-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]cyclohexyl]-3H-benzimidazol-5-yl]ethyl]-4,5-dihydro-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 71283786) is methyl N-[(2S)-1-[(2S)-2-[7-[2-[2-[1-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]cyclohexyl]-3H-benzimidazol-5-yl]ethyl]-4,5-dihydro-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-[(2S)-2-[7-[2-[2-[1-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]cyclohexyl]-3H-benzimidazol-5-yl]ethyl]-4,5-dihydro-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-1-[(2S)-2-[7-[2-[2-[1-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]cyclohexyl]-3H-benzimidazol-5-yl]ethyl]-4,5-dihydro-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)NC1(c2nc3ccc(CCc4ccc5c(c4)CCc4[nH]c([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)nc4-5)cc3[nH]2)CCCCC1)C(C)C.

What is the InChIKey of methyl N-[(2S)-1-[(2S)-2-[7-[2-[2-[1-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]cyclohexyl]-3H-benzimidazol-5-yl]ethyl]-4,5-dihydro-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is VCOSUBKFMFUMKJ-KVBYWJEESA-N. The full InChI is InChI=1S/C44H58N8O6/c1-25(2)35(49-42(55)57-5)39(53)51-44(20-8-7-9-21-44)41-46-31-18-15-28(24-33(31)47-41)13-12-27-14-17-30-29(23-27)16-19-32-37(30)48-38(45-32)34-11-10-22-52(34)40(54)36(26(3)4)50-43(56)58-6/h14-15,17-18,23-26,34-36H,7-13,16,19-22H2,1-6H3,(H,45,48)(H,46,47)(H,49,55)(H,50,56)(H,51,53)/t34-,35-,36-/m0/s1.

What are the key properties of methyl N-[(2S)-1-[(2S)-2-[7-[2-[2-[1-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]cyclohexyl]-3H-benzimidazol-5-yl]ethyl]-4,5-dihydro-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

methyl N-[(2S)-1-[(2S)-2-[7-[2-[2-[1-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]cyclohexyl]-3H-benzimidazol-5-yl]ethyl]-4,5-dihydro-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 795.00 g/mol, XLogP of 6.54, 12 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[(2S)-2-[7-[2-[2-[1-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]cyclohexyl]-3H-benzimidazol-5-yl]ethyl]-4,5-dihydro-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 71283786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).