methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[3-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]-2-bicyclo[2.2.1]heptanyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C43H54N8O6 — CID 130401383

About methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[3-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]-2-bicyclo[2.2.1]heptanyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[3-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]-2-bicyclo[2.2.1]heptanyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 130401383) has the molecular formula C43H54N8O6 and a molecular weight of 778.95 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[3-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]-2-bicyclo[2.2.1]heptanyl]-1H-imidazol-5-yl]phenyl]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-[4-[2-[3-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]-2-bicyclo[2.2.1]heptanyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 130401383
• Molecular Formula: C43H54N8O6
• Molecular Weight: 778.95 g/mol
• Exact Mass: 778.42
• IUPAC Name: methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[3-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]-2-bicyclo[2.2.1]heptanyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)NC1C2CCC(C2)C1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)cc3)cc2)[nH]1)C(C)C
• InChI: InChI=1S/C43H54N8O6/c1-23(2)35(49-42(54)56-5)40(52)48-37-30-18-17-29(20-30)34(37)39-45-22-32(47-39)28-15-11-26(12-16-28)25-9-13-27(14-10-25)31-21-44-38(46-31)33-8-7-19-51(33)41(53)36(24(3)4)50-43(55)57-6/h9-16,21-24,29-30,33-37H,7-8,17-20H2,1-6H3,(H,44,46)(H,45,47)(H,48,52)(H,49,54)(H,50,55)/t29?,30?,33-,34?,35-,36-,37?/m0/s1
• InChIKey: LRHFQSKHCMBFSY-BDIHVQIXSA-N
• XLogP: 6.56
• TPSA: 183.43 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	778.95
LogP ≤ 5	6.56
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-[4-[2-[3-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]-2-bicyclo[2.2.1]heptanyl]-1H-imidazol-5-yl]phenyl]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-[4-[2-[3-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]-2-bicyclo[2.2.1]heptanyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 130401383) is methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[3-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]-2-bicyclo[2.2.1]heptanyl]-1H-imidazol-5-yl]phenyl]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-[4-[2-[3-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]-2-bicyclo[2.2.1]heptanyl]-1H-imidazol-5-yl]phenyl]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-[4-[2-[3-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]-2-bicyclo[2.2.1]heptanyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)NC1C2CCC(C2)C1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)cc3)cc2)[nH]1)C(C)C.

What is the InChIKey of methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[3-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]-2-bicyclo[2.2.1]heptanyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is LRHFQSKHCMBFSY-BDIHVQIXSA-N. The full InChI is InChI=1S/C43H54N8O6/c1-23(2)35(49-42(54)56-5)40(52)48-37-30-18-17-29(20-30)34(37)39-45-22-32(47-39)28-15-11-26(12-16-28)25-9-13-27(14-10-25)31-21-44-38(46-31)33-8-7-19-51(33)41(53)36(24(3)4)50-43(55)57-6/h9-16,21-24,29-30,33-37H,7-8,17-20H2,1-6H3,(H,44,46)(H,45,47)(H,48,52)(H,49,54)(H,50,55)/t29?,30?,33-,34?,35-,36-,37?/m0/s1.

What are the key properties of methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[3-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]-2-bicyclo[2.2.1]heptanyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[3-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]-2-bicyclo[2.2.1]heptanyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 778.95 g/mol, XLogP of 6.56, 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-[5-[4-[4-[2-[3-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]-2-bicyclo[2.2.1]heptanyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 130401383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).