[(2S)-3-ethyl-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-3-ethyl-2-(methoxycarbonylamino)pentanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopentan-2-yl]carbamic acid

C43H56N8O6 — CID 69264261

About [(2S)-3-ethyl-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-3-ethyl-2-(methoxycarbonylamino)pentanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopentan-2-yl]carbamic acid

[(2S)-3-ethyl-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-3-ethyl-2-(methoxycarbonylamino)pentanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopentan-2-yl]carbamic acid (PubChem CID 69264261) has the molecular formula C43H56N8O6 and a molecular weight of 780.97 g/mol. Its IUPAC name is [(2S)-3-ethyl-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-3-ethyl-2-(methoxycarbonylamino)pentanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopentan-2-yl]carbamic acid.

Molecular Properties

• Compound Name: [(2S)-3-ethyl-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-3-ethyl-2-(methoxycarbonylamino)pentanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopentan-2-yl]carbamic acid
• PubChem CID: 69264261
• Molecular Formula: C43H56N8O6
• Molecular Weight: 780.97 g/mol
• Exact Mass: 780.43
• IUPAC Name: [(2S)-3-ethyl-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-3-ethyl-2-(methoxycarbonylamino)pentanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopentan-2-yl]carbamic acid
• SMILES: CCC(CC)[C@H](NC(=O)O)C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(CC)CC)[nH]4)cc3)cc2)[nH]1
• InChI: InChI=1S/C43H56N8O6/c1-6-26(7-2)36(48-42(54)55)40(52)50-22-10-12-34(50)38-44-24-32(46-38)30-18-14-28(15-19-30)29-16-20-31(21-17-29)33-25-45-39(47-33)35-13-11-23-51(35)41(53)37(27(8-3)9-4)49-43(56)57-5/h14-21,24-27,34-37,48H,6-13,22-23H2,1-5H3,(H,44,46)(H,45,47)(H,49,56)(H,54,55)/t34-,35-,36-,37-/m0/s1
• InChIKey: QBJLJSUNQQEEPO-BQYLNSIHSA-N
• XLogP: 7.69
• TPSA: 185.64 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	780.97
LogP ≤ 5	7.69
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [(2S)-3-ethyl-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-3-ethyl-2-(methoxycarbonylamino)pentanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopentan-2-yl]carbamic acid?

The IUPAC name of [(2S)-3-ethyl-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-3-ethyl-2-(methoxycarbonylamino)pentanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopentan-2-yl]carbamic acid (CID 69264261) is [(2S)-3-ethyl-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-3-ethyl-2-(methoxycarbonylamino)pentanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopentan-2-yl]carbamic acid.

What is the SMILES notation for [(2S)-3-ethyl-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-3-ethyl-2-(methoxycarbonylamino)pentanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopentan-2-yl]carbamic acid?

The canonical SMILES for [(2S)-3-ethyl-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-3-ethyl-2-(methoxycarbonylamino)pentanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopentan-2-yl]carbamic acid is CCC(CC)[C@H](NC(=O)O)C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(CC)CC)[nH]4)cc3)cc2)[nH]1.

What is the InChIKey of [(2S)-3-ethyl-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-3-ethyl-2-(methoxycarbonylamino)pentanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopentan-2-yl]carbamic acid?

The InChIKey is QBJLJSUNQQEEPO-BQYLNSIHSA-N. The full InChI is InChI=1S/C43H56N8O6/c1-6-26(7-2)36(48-42(54)55)40(52)50-22-10-12-34(50)38-44-24-32(46-38)30-18-14-28(15-19-30)29-16-20-31(21-17-29)33-25-45-39(47-33)35-13-11-23-51(35)41(53)37(27(8-3)9-4)49-43(56)57-5/h14-21,24-27,34-37,48H,6-13,22-23H2,1-5H3,(H,44,46)(H,45,47)(H,49,56)(H,54,55)/t34-,35-,36-,37-/m0/s1.

What are the key properties of [(2S)-3-ethyl-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-3-ethyl-2-(methoxycarbonylamino)pentanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopentan-2-yl]carbamic acid?

[(2S)-3-ethyl-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-3-ethyl-2-(methoxycarbonylamino)pentanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopentan-2-yl]carbamic acid has a molecular weight of 780.97 g/mol, XLogP of 7.69, 15 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-3-ethyl-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-3-ethyl-2-(methoxycarbonylamino)pentanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopentan-2-yl]carbamic acid is sourced from PubChem (CID 69264261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).