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

C50H54N8O6 — CID 73013272

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

phenyl N-[(2S)-3-methyl-1-[(2R)-2-[5-[4-[4-[2-[(2R)-1-[(2S)-3-methyl-2-(phenoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate (PubChem CID 73013272) has the molecular formula C50H54N8O6 and a molecular weight of 863.03 g/mol. Its IUPAC name is phenyl N-[(2S)-3-methyl-1-[(2R)-2-[5-[4-[4-[2-[(2R)-1-[(2S)-3-methyl-2-(phenoxycarbonylamino)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: phenyl N-[(2S)-3-methyl-1-[(2R)-2-[5-[4-[4-[2-[(2R)-1-[(2S)-3-methyl-2-(phenoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate
• PubChem CID: 73013272
• Molecular Formula: C50H54N8O6
• Molecular Weight: 863.03 g/mol
• Exact Mass: 862.42
• IUPAC Name: phenyl N-[(2S)-3-methyl-1-[(2R)-2-[5-[4-[4-[2-[(2R)-1-[(2S)-3-methyl-2-(phenoxycarbonylamino)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)[C@H](NC(=O)Oc1ccccc1)C(=O)N1CCC[C@@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@H]5CCCN5C(=O)[C@@H](NC(=O)Oc5ccccc5)C(C)C)[nH]4)cc3)cc2)[nH]1
• InChI: InChI=1S/C50H54N8O6/c1-31(2)43(55-49(61)63-37-13-7-5-8-14-37)47(59)57-27-11-17-41(57)45-51-29-39(53-45)35-23-19-33(20-24-35)34-21-25-36(26-22-34)40-30-52-46(54-40)42-18-12-28-58(42)48(60)44(32(3)4)56-50(62)64-38-15-9-6-10-16-38/h5-10,13-16,19-26,29-32,41-44H,11-12,17-18,27-28H2,1-4H3,(H,51,53)(H,52,54)(H,55,61)(H,56,62)/t41-,42-,43+,44+/m1/s1
• InChIKey: PYBWQLXGJLSGIV-QHQGJXSCSA-N
• XLogP: 9.09
• TPSA: 174.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	863.03
LogP ≤ 5	9.09
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of phenyl N-[(2S)-3-methyl-1-[(2R)-2-[5-[4-[4-[2-[(2R)-1-[(2S)-3-methyl-2-(phenoxycarbonylamino)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 phenyl N-[(2S)-3-methyl-1-[(2R)-2-[5-[4-[4-[2-[(2R)-1-[(2S)-3-methyl-2-(phenoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate (CID 73013272) is phenyl N-[(2S)-3-methyl-1-[(2R)-2-[5-[4-[4-[2-[(2R)-1-[(2S)-3-methyl-2-(phenoxycarbonylamino)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 phenyl N-[(2S)-3-methyl-1-[(2R)-2-[5-[4-[4-[2-[(2R)-1-[(2S)-3-methyl-2-(phenoxycarbonylamino)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 phenyl N-[(2S)-3-methyl-1-[(2R)-2-[5-[4-[4-[2-[(2R)-1-[(2S)-3-methyl-2-(phenoxycarbonylamino)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)[C@H](NC(=O)Oc1ccccc1)C(=O)N1CCC[C@@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@H]5CCCN5C(=O)[C@@H](NC(=O)Oc5ccccc5)C(C)C)[nH]4)cc3)cc2)[nH]1.

What is the InChIKey of phenyl N-[(2S)-3-methyl-1-[(2R)-2-[5-[4-[4-[2-[(2R)-1-[(2S)-3-methyl-2-(phenoxycarbonylamino)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 PYBWQLXGJLSGIV-QHQGJXSCSA-N. The full InChI is InChI=1S/C50H54N8O6/c1-31(2)43(55-49(61)63-37-13-7-5-8-14-37)47(59)57-27-11-17-41(57)45-51-29-39(53-45)35-23-19-33(20-24-35)34-21-25-36(26-22-34)40-30-52-46(54-40)42-18-12-28-58(42)48(60)44(32(3)4)56-50(62)64-38-15-9-6-10-16-38/h5-10,13-16,19-26,29-32,41-44H,11-12,17-18,27-28H2,1-4H3,(H,51,53)(H,52,54)(H,55,61)(H,56,62)/t41-,42-,43+,44+/m1/s1.

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

phenyl N-[(2S)-3-methyl-1-[(2R)-2-[5-[4-[4-[2-[(2R)-1-[(2S)-3-methyl-2-(phenoxycarbonylamino)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 863.03 g/mol, XLogP of 9.09, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for phenyl N-[(2S)-3-methyl-1-[(2R)-2-[5-[4-[4-[2-[(2R)-1-[(2S)-3-methyl-2-(phenoxycarbonylamino)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 73013272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).