propan-2-yl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[1-[(2S)-2-(ethoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C43H56N8O6 — CID 71182701

About propan-2-yl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[1-[(2S)-2-(ethoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

propan-2-yl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[1-[(2S)-2-(ethoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 71182701) has the molecular formula C43H56N8O6 and a molecular weight of 780.97 g/mol. Its IUPAC name is propan-2-yl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[1-[(2S)-2-(ethoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: propan-2-yl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[1-[(2S)-2-(ethoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 71182701
• Molecular Formula: C43H56N8O6
• Molecular Weight: 780.97 g/mol
• Exact Mass: 780.43
• IUPAC Name: propan-2-yl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[1-[(2S)-2-(ethoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: CCOC(=O)N[C@H](C(=O)N1CCCC1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC(C)C)C(C)C)[nH]4)cc3)cc2)[nH]1)C(C)C
• InChI: InChI=1S/C43H56N8O6/c1-8-56-42(54)48-36(25(2)3)40(52)50-21-9-11-34(50)38-44-23-32(46-38)30-17-13-28(14-18-30)29-15-19-31(20-16-29)33-24-45-39(47-33)35-12-10-22-51(35)41(53)37(26(4)5)49-43(55)57-27(6)7/h13-20,23-27,34-37H,8-12,21-22H2,1-7H3,(H,44,46)(H,45,47)(H,48,54)(H,49,55)/t34?,35-,36-,37-/m0/s1
• InChIKey: WRCRRBFFIBIAOQ-DBKYYFATSA-N
• XLogP: 7.39
• TPSA: 174.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	780.97
LogP ≤ 5	7.39
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of propan-2-yl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[1-[(2S)-2-(ethoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of propan-2-yl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[1-[(2S)-2-(ethoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 71182701) is propan-2-yl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[1-[(2S)-2-(ethoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-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 propan-2-yl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[1-[(2S)-2-(ethoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for propan-2-yl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[1-[(2S)-2-(ethoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is CCOC(=O)N[C@H](C(=O)N1CCCC1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC(C)C)C(C)C)[nH]4)cc3)cc2)[nH]1)C(C)C.

What is the InChIKey of propan-2-yl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[1-[(2S)-2-(ethoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is WRCRRBFFIBIAOQ-DBKYYFATSA-N. The full InChI is InChI=1S/C43H56N8O6/c1-8-56-42(54)48-36(25(2)3)40(52)50-21-9-11-34(50)38-44-23-32(46-38)30-17-13-28(14-18-30)29-15-19-31(20-16-29)33-24-45-39(47-33)35-12-10-22-51(35)41(53)37(26(4)5)49-43(55)57-27(6)7/h13-20,23-27,34-37H,8-12,21-22H2,1-7H3,(H,44,46)(H,45,47)(H,48,54)(H,49,55)/t34?,35-,36-,37-/m0/s1.

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

propan-2-yl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[1-[(2S)-2-(ethoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-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 780.97 g/mol, XLogP of 7.39, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[1-[(2S)-2-(ethoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-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 71182701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).