methyl N-[(2S)-1-[(2S)-2-[5-[4-[2-[(1R,2S)-2-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]cyclopentyl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C43H52N8O6 — CID 123802502

About methyl N-[(2S)-1-[(2S)-2-[5-[4-[2-[(1R,2S)-2-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]cyclopentyl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[(2S)-2-[5-[4-[2-[(1R,2S)-2-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]cyclopentyl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 123802502) has the molecular formula C43H52N8O6 and a molecular weight of 776.94 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S)-2-[5-[4-[2-[(1R,2S)-2-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]cyclopentyl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[(2S)-2-[5-[4-[2-[(1R,2S)-2-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]cyclopentyl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 123802502
• Molecular Formula: C43H52N8O6
• Molecular Weight: 776.94 g/mol
• Exact Mass: 776.40
• IUPAC Name: methyl N-[(2S)-1-[(2S)-2-[5-[4-[2-[(1R,2S)-2-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]cyclopentyl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)N[C@H]1CCC[C@H]1c1nc2c(ccc3cc(-c4ccc(-c5cnc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]5)cc4)ccc32)[nH]1)C(C)C
• InChI: InChI=1S/C43H52N8O6/c1-23(2)35(49-42(54)56-5)40(52)47-31-10-7-9-30(31)38-45-32-19-17-28-21-27(16-18-29(28)37(32)48-38)25-12-14-26(15-13-25)33-22-44-39(46-33)34-11-8-20-51(34)41(53)36(24(3)4)50-43(55)57-6/h12-19,21-24,30-31,34-36H,7-11,20H2,1-6H3,(H,44,46)(H,45,48)(H,47,52)(H,49,54)(H,50,55)/t30-,31+,34+,35+,36+/m1/s1
• InChIKey: IZQIKJNZIJPRMG-BANJYQOKSA-N
• XLogP: 6.95
• TPSA: 183.43 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	776.94
LogP ≤ 5	6.95
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-[5-[4-[2-[(1R,2S)-2-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]cyclopentyl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-1-[(2S)-2-[5-[4-[2-[(1R,2S)-2-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]cyclopentyl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 123802502) is methyl N-[(2S)-1-[(2S)-2-[5-[4-[2-[(1R,2S)-2-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]cyclopentyl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S)-1-[(2S)-2-[5-[4-[2-[(1R,2S)-2-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]cyclopentyl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-1-[(2S)-2-[5-[4-[2-[(1R,2S)-2-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]cyclopentyl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N[C@H]1CCC[C@H]1c1nc2c(ccc3cc(-c4ccc(-c5cnc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]5)cc4)ccc32)[nH]1)C(C)C.

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

The InChIKey is IZQIKJNZIJPRMG-BANJYQOKSA-N. The full InChI is InChI=1S/C43H52N8O6/c1-23(2)35(49-42(54)56-5)40(52)47-31-10-7-9-30(31)38-45-32-19-17-28-21-27(16-18-29(28)37(32)48-38)25-12-14-26(15-13-25)33-22-44-39(46-33)34-11-8-20-51(34)41(53)36(24(3)4)50-43(55)57-6/h12-19,21-24,30-31,34-36H,7-11,20H2,1-6H3,(H,44,46)(H,45,48)(H,47,52)(H,49,54)(H,50,55)/t30-,31+,34+,35+,36+/m1/s1.

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

methyl N-[(2S)-1-[(2S)-2-[5-[4-[2-[(1R,2S)-2-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]cyclopentyl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 776.94 g/mol, XLogP of 6.95, 11 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-[5-[4-[2-[(1R,2S)-2-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]cyclopentyl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 123802502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).