benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-4-cyano-1-hydroxybutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate

C28H36N4O5 — CID 10505828

About benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-4-cyano-1-hydroxybutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate

benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-4-cyano-1-hydroxybutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate (PubChem CID 10505828) has the molecular formula C28H36N4O5 and a molecular weight of 508.62 g/mol. Its IUPAC name is benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-4-cyano-1-hydroxybutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-4-cyano-1-hydroxybutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
• PubChem CID: 10505828
• Molecular Formula: C28H36N4O5
• Molecular Weight: 508.62 g/mol
• Exact Mass: 508.27
• IUPAC Name: benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-4-cyano-1-hydroxybutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
• SMILES: CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](CO)CCC#N
• InChI: InChI=1S/C28H36N4O5/c1-20(2)16-24(32-28(36)37-19-22-12-7-4-8-13-22)27(35)31-25(17-21-10-5-3-6-11-21)26(34)30-23(18-33)14-9-15-29/h3-8,10-13,20,23-25,33H,9,14,16-19H2,1-2H3,(H,30,34)(H,31,35)(H,32,36)/t23-,24-,25-/m0/s1
• InChIKey: MZRAKWLOELCYIQ-SDHOMARFSA-N
• XLogP: 2.84
• TPSA: 140.55 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.62
LogP ≤ 5	2.84
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-4-cyano-1-hydroxybutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?

The IUPAC name of benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-4-cyano-1-hydroxybutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate (CID 10505828) is benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-4-cyano-1-hydroxybutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate.

What is the SMILES notation for benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-4-cyano-1-hydroxybutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?

The canonical SMILES for benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-4-cyano-1-hydroxybutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate is CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](CO)CCC#N.

What is the InChIKey of benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-4-cyano-1-hydroxybutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?

The InChIKey is MZRAKWLOELCYIQ-SDHOMARFSA-N. The full InChI is InChI=1S/C28H36N4O5/c1-20(2)16-24(32-28(36)37-19-22-12-7-4-8-13-22)27(35)31-25(17-21-10-5-3-6-11-21)26(34)30-23(18-33)14-9-15-29/h3-8,10-13,20,23-25,33H,9,14,16-19H2,1-2H3,(H,30,34)(H,31,35)(H,32,36)/t23-,24-,25-/m0/s1.

What are the key properties of benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-4-cyano-1-hydroxybutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?

benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-4-cyano-1-hydroxybutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate has a molecular weight of 508.62 g/mol, XLogP of 2.84, 14 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-4-cyano-1-hydroxybutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 10505828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).