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

C52H58N8O6 — CID 73013224

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

benzyl N-[(2S)-3-methyl-1-[(2R)-2-[5-[4-[4-[2-[(2R)-1-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate (PubChem CID 73013224) has the molecular formula C52H58N8O6 and a molecular weight of 891.09 g/mol. Its IUPAC name is benzyl N-[(2S)-3-methyl-1-[(2R)-2-[5-[4-[4-[2-[(2R)-1-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)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: benzyl N-[(2S)-3-methyl-1-[(2R)-2-[5-[4-[4-[2-[(2R)-1-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate
• PubChem CID: 73013224
• Molecular Formula: C52H58N8O6
• Molecular Weight: 891.09 g/mol
• Exact Mass: 890.45
• IUPAC Name: benzyl N-[(2S)-3-methyl-1-[(2R)-2-[5-[4-[4-[2-[(2R)-1-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)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)OCc1ccccc1)C(=O)N1CCC[C@@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@H]5CCCN5C(=O)[C@@H](NC(=O)OCc5ccccc5)C(C)C)[nH]4)cc3)cc2)[nH]1
• InChI: InChI=1S/C52H58N8O6/c1-33(2)45(57-51(63)65-31-35-13-7-5-8-14-35)49(61)59-27-11-17-43(59)47-53-29-41(55-47)39-23-19-37(20-24-39)38-21-25-40(26-22-38)42-30-54-48(56-42)44-18-12-28-60(44)50(62)46(34(3)4)58-52(64)66-32-36-15-9-6-10-16-36/h5-10,13-16,19-26,29-30,33-34,43-46H,11-12,17-18,27-28,31-32H2,1-4H3,(H,53,55)(H,54,56)(H,57,63)(H,58,64)/t43-,44-,45+,46+/m1/s1
• InChIKey: UGBSBHYKMSJGSK-NLBJKKAISA-N
• XLogP: 9.36
• TPSA: 174.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	891.09
LogP ≤ 5	9.36
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-3-methyl-1-[(2R)-2-[5-[4-[4-[2-[(2R)-1-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)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 benzyl N-[(2S)-3-methyl-1-[(2R)-2-[5-[4-[4-[2-[(2R)-1-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate (CID 73013224) is benzyl N-[(2S)-3-methyl-1-[(2R)-2-[5-[4-[4-[2-[(2R)-1-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)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 benzyl N-[(2S)-3-methyl-1-[(2R)-2-[5-[4-[4-[2-[(2R)-1-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)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 benzyl N-[(2S)-3-methyl-1-[(2R)-2-[5-[4-[4-[2-[(2R)-1-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)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)OCc1ccccc1)C(=O)N1CCC[C@@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@H]5CCCN5C(=O)[C@@H](NC(=O)OCc5ccccc5)C(C)C)[nH]4)cc3)cc2)[nH]1.

What is the InChIKey of benzyl N-[(2S)-3-methyl-1-[(2R)-2-[5-[4-[4-[2-[(2R)-1-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)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 UGBSBHYKMSJGSK-NLBJKKAISA-N. The full InChI is InChI=1S/C52H58N8O6/c1-33(2)45(57-51(63)65-31-35-13-7-5-8-14-35)49(61)59-27-11-17-43(59)47-53-29-41(55-47)39-23-19-37(20-24-39)38-21-25-40(26-22-38)42-30-54-48(56-42)44-18-12-28-60(44)50(62)46(34(3)4)58-52(64)66-32-36-15-9-6-10-16-36/h5-10,13-16,19-26,29-30,33-34,43-46H,11-12,17-18,27-28,31-32H2,1-4H3,(H,53,55)(H,54,56)(H,57,63)(H,58,64)/t43-,44-,45+,46+/m1/s1.

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

benzyl N-[(2S)-3-methyl-1-[(2R)-2-[5-[4-[4-[2-[(2R)-1-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)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 891.09 g/mol, XLogP of 9.36, 15 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[(2S)-3-methyl-1-[(2R)-2-[5-[4-[4-[2-[(2R)-1-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)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 73013224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).