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

C44H58N8O6 — CID 59668935

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

propan-2-yl N-[(2S)-3-methyl-1-[(2S)-2-[5-[4-[4-[2-[1-[(2S)-3-methyl-2-(propan-2-yloxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate (PubChem CID 59668935) has the molecular formula C44H58N8O6 and a molecular weight of 795.00 g/mol. Its IUPAC name is propan-2-yl N-[(2S)-3-methyl-1-[(2S)-2-[5-[4-[4-[2-[1-[(2S)-3-methyl-2-(propan-2-yloxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: propan-2-yl N-[(2S)-3-methyl-1-[(2S)-2-[5-[4-[4-[2-[1-[(2S)-3-methyl-2-(propan-2-yloxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate
• PubChem CID: 59668935
• Molecular Formula: C44H58N8O6
• Molecular Weight: 795.00 g/mol
• Exact Mass: 794.45
• IUPAC Name: propan-2-yl N-[(2S)-3-methyl-1-[(2S)-2-[5-[4-[4-[2-[1-[(2S)-3-methyl-2-(propan-2-yloxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate
• SMILES: CC(C)OC(=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/C44H58N8O6/c1-25(2)37(49-43(55)57-27(5)6)41(53)51-21-9-11-35(51)39-45-23-33(47-39)31-17-13-29(14-18-31)30-15-19-32(20-16-30)34-24-46-40(48-34)36-12-10-22-52(36)42(54)38(26(3)4)50-44(56)58-28(7)8/h13-20,23-28,35-38H,9-12,21-22H2,1-8H3,(H,45,47)(H,46,48)(H,49,55)(H,50,56)/t35-,36?,37-,38-/m0/s1
• InChIKey: AIPBHNBVGPSKEX-ZNJJWNFJSA-N
• XLogP: 7.78
• TPSA: 174.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	795.00
LogP ≤ 5	7.78
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of propan-2-yl N-[(2S)-3-methyl-1-[(2S)-2-[5-[4-[4-[2-[1-[(2S)-3-methyl-2-(propan-2-yloxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate (CID 59668935) is propan-2-yl N-[(2S)-3-methyl-1-[(2S)-2-[5-[4-[4-[2-[1-[(2S)-3-methyl-2-(propan-2-yloxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for propan-2-yl N-[(2S)-3-methyl-1-[(2S)-2-[5-[4-[4-[2-[1-[(2S)-3-methyl-2-(propan-2-yloxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate?

The canonical SMILES for propan-2-yl N-[(2S)-3-methyl-1-[(2S)-2-[5-[4-[4-[2-[1-[(2S)-3-methyl-2-(propan-2-yloxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate is CC(C)OC(=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)-3-methyl-1-[(2S)-2-[5-[4-[4-[2-[1-[(2S)-3-methyl-2-(propan-2-yloxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate?

The InChIKey is AIPBHNBVGPSKEX-ZNJJWNFJSA-N. The full InChI is InChI=1S/C44H58N8O6/c1-25(2)37(49-43(55)57-27(5)6)41(53)51-21-9-11-35(51)39-45-23-33(47-39)31-17-13-29(14-18-31)30-15-19-32(20-16-30)34-24-46-40(48-34)36-12-10-22-52(36)42(54)38(26(3)4)50-44(56)58-28(7)8/h13-20,23-28,35-38H,9-12,21-22H2,1-8H3,(H,45,47)(H,46,48)(H,49,55)(H,50,56)/t35-,36?,37-,38-/m0/s1.

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

propan-2-yl N-[(2S)-3-methyl-1-[(2S)-2-[5-[4-[4-[2-[1-[(2S)-3-methyl-2-(propan-2-yloxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate has a molecular weight of 795.00 g/mol, XLogP of 7.78, 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)-3-methyl-1-[(2S)-2-[5-[4-[4-[2-[1-[(2S)-3-methyl-2-(propan-2-yloxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 59668935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).