benzyl (2R)-4-methyl-2-[[(2R)-2-[[2-[(2-methylpropan-2-yl)oxycarbonyl-[(2S)-2-phenylpropyl]amino]acetyl]amino]-4-phenylbutanoyl]amino]pentanoate

C39H51N3O6 — CID 138642704

About benzyl (2R)-4-methyl-2-[[(2R)-2-[[2-[(2-methylpropan-2-yl)oxycarbonyl-[(2S)-2-phenylpropyl]amino]acetyl]amino]-4-phenylbutanoyl]amino]pentanoate

benzyl (2R)-4-methyl-2-[[(2R)-2-[[2-[(2-methylpropan-2-yl)oxycarbonyl-[(2S)-2-phenylpropyl]amino]acetyl]amino]-4-phenylbutanoyl]amino]pentanoate (PubChem CID 138642704) has the molecular formula C39H51N3O6 and a molecular weight of 657.85 g/mol. Its IUPAC name is benzyl (2R)-4-methyl-2-[[(2R)-2-[[2-[(2-methylpropan-2-yl)oxycarbonyl-[(2S)-2-phenylpropyl]amino]acetyl]amino]-4-phenylbutanoyl]amino]pentanoate.

Molecular Properties

• Compound Name: benzyl (2R)-4-methyl-2-[[(2R)-2-[[2-[(2-methylpropan-2-yl)oxycarbonyl-[(2S)-2-phenylpropyl]amino]acetyl]amino]-4-phenylbutanoyl]amino]pentanoate
• PubChem CID: 138642704
• Molecular Formula: C39H51N3O6
• Molecular Weight: 657.85 g/mol
• Exact Mass: 657.38
• IUPAC Name: benzyl (2R)-4-methyl-2-[[(2R)-2-[[2-[(2-methylpropan-2-yl)oxycarbonyl-[(2S)-2-phenylpropyl]amino]acetyl]amino]-4-phenylbutanoyl]amino]pentanoate
• SMILES: CC(C)C[C@@H](NC(=O)[C@@H](CCc1ccccc1)NC(=O)CN(C[C@@H](C)c1ccccc1)C(=O)OC(C)(C)C)C(=O)OCc1ccccc1
• InChI: InChI=1S/C39H51N3O6/c1-28(2)24-34(37(45)47-27-31-18-12-8-13-19-31)41-36(44)33(23-22-30-16-10-7-11-17-30)40-35(43)26-42(38(46)48-39(4,5)6)25-29(3)32-20-14-9-15-21-32/h7-21,28-29,33-34H,22-27H2,1-6H3,(H,40,43)(H,41,44)/t29-,33-,34-/m1/s1
• InChIKey: QAEIYRZXXIESAZ-QVLFBZODSA-N
• XLogP: 6.42
• TPSA: 114.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 16
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	657.85
LogP ≤ 5	6.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of benzyl (2R)-4-methyl-2-[[(2R)-2-[[2-[(2-methylpropan-2-yl)oxycarbonyl-[(2S)-2-phenylpropyl]amino]acetyl]amino]-4-phenylbutanoyl]amino]pentanoate?

The IUPAC name of benzyl (2R)-4-methyl-2-[[(2R)-2-[[2-[(2-methylpropan-2-yl)oxycarbonyl-[(2S)-2-phenylpropyl]amino]acetyl]amino]-4-phenylbutanoyl]amino]pentanoate (CID 138642704) is benzyl (2R)-4-methyl-2-[[(2R)-2-[[2-[(2-methylpropan-2-yl)oxycarbonyl-[(2S)-2-phenylpropyl]amino]acetyl]amino]-4-phenylbutanoyl]amino]pentanoate.

What is the SMILES notation for benzyl (2R)-4-methyl-2-[[(2R)-2-[[2-[(2-methylpropan-2-yl)oxycarbonyl-[(2S)-2-phenylpropyl]amino]acetyl]amino]-4-phenylbutanoyl]amino]pentanoate?

The canonical SMILES for benzyl (2R)-4-methyl-2-[[(2R)-2-[[2-[(2-methylpropan-2-yl)oxycarbonyl-[(2S)-2-phenylpropyl]amino]acetyl]amino]-4-phenylbutanoyl]amino]pentanoate is CC(C)C[C@@H](NC(=O)[C@@H](CCc1ccccc1)NC(=O)CN(C[C@@H](C)c1ccccc1)C(=O)OC(C)(C)C)C(=O)OCc1ccccc1.

What is the InChIKey of benzyl (2R)-4-methyl-2-[[(2R)-2-[[2-[(2-methylpropan-2-yl)oxycarbonyl-[(2S)-2-phenylpropyl]amino]acetyl]amino]-4-phenylbutanoyl]amino]pentanoate?

The InChIKey is QAEIYRZXXIESAZ-QVLFBZODSA-N. The full InChI is InChI=1S/C39H51N3O6/c1-28(2)24-34(37(45)47-27-31-18-12-8-13-19-31)41-36(44)33(23-22-30-16-10-7-11-17-30)40-35(43)26-42(38(46)48-39(4,5)6)25-29(3)32-20-14-9-15-21-32/h7-21,28-29,33-34H,22-27H2,1-6H3,(H,40,43)(H,41,44)/t29-,33-,34-/m1/s1.

What are the key properties of benzyl (2R)-4-methyl-2-[[(2R)-2-[[2-[(2-methylpropan-2-yl)oxycarbonyl-[(2S)-2-phenylpropyl]amino]acetyl]amino]-4-phenylbutanoyl]amino]pentanoate?

benzyl (2R)-4-methyl-2-[[(2R)-2-[[2-[(2-methylpropan-2-yl)oxycarbonyl-[(2S)-2-phenylpropyl]amino]acetyl]amino]-4-phenylbutanoyl]amino]pentanoate has a molecular weight of 657.85 g/mol, XLogP of 6.42, 16 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (2R)-4-methyl-2-[[(2R)-2-[[2-[(2-methylpropan-2-yl)oxycarbonyl-[(2S)-2-phenylpropyl]amino]acetyl]amino]-4-phenylbutanoyl]amino]pentanoate is sourced from PubChem (CID 138642704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).