benzyl N-[(2S)-1-[[(2S)-3-(1H-imidazol-5-yl)-1-[[(2S)-4-methyl-1-[[(2S)-3-methyl-1-oxo-1-[3-(2-oxopyrrolidin-1-yl)propanoylamino]butan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate

C41H54N8O8 — CID 70470193

About benzyl N-[(2S)-1-[[(2S)-3-(1H-imidazol-5-yl)-1-[[(2S)-4-methyl-1-[[(2S)-3-methyl-1-oxo-1-[3-(2-oxopyrrolidin-1-yl)propanoylamino]butan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate

benzyl N-[(2S)-1-[[(2S)-3-(1H-imidazol-5-yl)-1-[[(2S)-4-methyl-1-[[(2S)-3-methyl-1-oxo-1-[3-(2-oxopyrrolidin-1-yl)propanoylamino]butan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate (PubChem CID 70470193) has the molecular formula C41H54N8O8 and a molecular weight of 786.93 g/mol. Its IUPAC name is benzyl N-[(2S)-1-[[(2S)-3-(1H-imidazol-5-yl)-1-[[(2S)-4-methyl-1-[[(2S)-3-methyl-1-oxo-1-[3-(2-oxopyrrolidin-1-yl)propanoylamino]butan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[(2S)-1-[[(2S)-3-(1H-imidazol-5-yl)-1-[[(2S)-4-methyl-1-[[(2S)-3-methyl-1-oxo-1-[3-(2-oxopyrrolidin-1-yl)propanoylamino]butan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
• PubChem CID: 70470193
• Molecular Formula: C41H54N8O8
• Molecular Weight: 786.93 g/mol
• Exact Mass: 786.41
• IUPAC Name: benzyl N-[(2S)-1-[[(2S)-3-(1H-imidazol-5-yl)-1-[[(2S)-4-methyl-1-[[(2S)-3-methyl-1-oxo-1-[3-(2-oxopyrrolidin-1-yl)propanoylamino]butan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
• SMILES: CC(C)C[C@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)N[C@H](C(=O)NC(=O)CCN1CCCC1=O)C(C)C
• InChI: InChI=1S/C41H54N8O8/c1-26(2)20-31(39(54)48-36(27(3)4)40(55)47-34(50)17-19-49-18-11-16-35(49)51)44-38(53)33(22-30-23-42-25-43-30)45-37(52)32(21-28-12-7-5-8-13-28)46-41(56)57-24-29-14-9-6-10-15-29/h5-10,12-15,23,25-27,31-33,36H,11,16-22,24H2,1-4H3,(H,42,43)(H,44,53)(H,45,52)(H,46,56)(H,48,54)(H,47,50,55)/t31-,32-,33-,36-/m0/s1
• InChIKey: PTYAPXZTGMMYOX-RKNDVXSYSA-N
• XLogP: 2.30
• TPSA: 220.79 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 20
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	786.93
LogP ≤ 5	2.30
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1-[[(2S)-3-(1H-imidazol-5-yl)-1-[[(2S)-4-methyl-1-[[(2S)-3-methyl-1-oxo-1-[3-(2-oxopyrrolidin-1-yl)propanoylamino]butan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?

The IUPAC name of benzyl N-[(2S)-1-[[(2S)-3-(1H-imidazol-5-yl)-1-[[(2S)-4-methyl-1-[[(2S)-3-methyl-1-oxo-1-[3-(2-oxopyrrolidin-1-yl)propanoylamino]butan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate (CID 70470193) is benzyl N-[(2S)-1-[[(2S)-3-(1H-imidazol-5-yl)-1-[[(2S)-4-methyl-1-[[(2S)-3-methyl-1-oxo-1-[3-(2-oxopyrrolidin-1-yl)propanoylamino]butan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate.

What is the SMILES notation for benzyl N-[(2S)-1-[[(2S)-3-(1H-imidazol-5-yl)-1-[[(2S)-4-methyl-1-[[(2S)-3-methyl-1-oxo-1-[3-(2-oxopyrrolidin-1-yl)propanoylamino]butan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?

The canonical SMILES for benzyl N-[(2S)-1-[[(2S)-3-(1H-imidazol-5-yl)-1-[[(2S)-4-methyl-1-[[(2S)-3-methyl-1-oxo-1-[3-(2-oxopyrrolidin-1-yl)propanoylamino]butan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate is CC(C)C[C@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)N[C@H](C(=O)NC(=O)CCN1CCCC1=O)C(C)C.

What is the InChIKey of benzyl N-[(2S)-1-[[(2S)-3-(1H-imidazol-5-yl)-1-[[(2S)-4-methyl-1-[[(2S)-3-methyl-1-oxo-1-[3-(2-oxopyrrolidin-1-yl)propanoylamino]butan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?

The InChIKey is PTYAPXZTGMMYOX-RKNDVXSYSA-N. The full InChI is InChI=1S/C41H54N8O8/c1-26(2)20-31(39(54)48-36(27(3)4)40(55)47-34(50)17-19-49-18-11-16-35(49)51)44-38(53)33(22-30-23-42-25-43-30)45-37(52)32(21-28-12-7-5-8-13-28)46-41(56)57-24-29-14-9-6-10-15-29/h5-10,12-15,23,25-27,31-33,36H,11,16-22,24H2,1-4H3,(H,42,43)(H,44,53)(H,45,52)(H,46,56)(H,48,54)(H,47,50,55)/t31-,32-,33-,36-/m0/s1.

What are the key properties of benzyl N-[(2S)-1-[[(2S)-3-(1H-imidazol-5-yl)-1-[[(2S)-4-methyl-1-[[(2S)-3-methyl-1-oxo-1-[3-(2-oxopyrrolidin-1-yl)propanoylamino]butan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?

benzyl N-[(2S)-1-[[(2S)-3-(1H-imidazol-5-yl)-1-[[(2S)-4-methyl-1-[[(2S)-3-methyl-1-oxo-1-[3-(2-oxopyrrolidin-1-yl)propanoylamino]butan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate has a molecular weight of 786.93 g/mol, XLogP of 2.30, 20 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[(2S)-1-[[(2S)-3-(1H-imidazol-5-yl)-1-[[(2S)-4-methyl-1-[[(2S)-3-methyl-1-oxo-1-[3-(2-oxopyrrolidin-1-yl)propanoylamino]butan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate is sourced from PubChem (CID 70470193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).