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

C28H37N3O6S — CID 516014

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

benzyl N-[(2S)-4-methyl-1-[[(2S)-1-[[(2S)-4-methylsulfinyl-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]carbamate (PubChem CID 516014) has the molecular formula C28H37N3O6S and a molecular weight of 543.69 g/mol. Its IUPAC name is benzyl N-[(2S)-4-methyl-1-[[(2S)-1-[[(2S)-4-methylsulfinyl-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[(2S)-4-methyl-1-[[(2S)-1-[[(2S)-4-methylsulfinyl-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]carbamate
• PubChem CID: 516014
• Molecular Formula: C28H37N3O6S
• Molecular Weight: 543.69 g/mol
• Exact Mass: 543.24
• IUPAC Name: benzyl N-[(2S)-4-methyl-1-[[(2S)-1-[[(2S)-4-methylsulfinyl-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-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](C=O)CCS(C)=O
• InChI: InChI=1S/C28H37N3O6S/c1-20(2)16-24(31-28(35)37-19-22-12-8-5-9-13-22)27(34)30-25(17-21-10-6-4-7-11-21)26(33)29-23(18-32)14-15-38(3)36/h4-13,18,20,23-25H,14-17,19H2,1-3H3,(H,29,33)(H,30,34)(H,31,35)/t23-,24-,25-,38?/m0/s1
• InChIKey: CVUWTYBKPDSCBG-QVOWHDOCSA-N
• XLogP: 2.51
• TPSA: 130.67 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.69
LogP ≤ 5	2.51
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of benzyl N-[(2S)-4-methyl-1-[[(2S)-1-[[(2S)-4-methylsulfinyl-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]carbamate (CID 516014) is benzyl N-[(2S)-4-methyl-1-[[(2S)-1-[[(2S)-4-methylsulfinyl-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]carbamate.

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

The canonical SMILES for benzyl N-[(2S)-4-methyl-1-[[(2S)-1-[[(2S)-4-methylsulfinyl-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-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](C=O)CCS(C)=O.

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

The InChIKey is CVUWTYBKPDSCBG-QVOWHDOCSA-N. The full InChI is InChI=1S/C28H37N3O6S/c1-20(2)16-24(31-28(35)37-19-22-12-8-5-9-13-22)27(34)30-25(17-21-10-6-4-7-11-21)26(33)29-23(18-32)14-15-38(3)36/h4-13,18,20,23-25H,14-17,19H2,1-3H3,(H,29,33)(H,30,34)(H,31,35)/t23-,24-,25-,38?/m0/s1.

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

benzyl N-[(2S)-4-methyl-1-[[(2S)-1-[[(2S)-4-methylsulfinyl-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]carbamate has a molecular weight of 543.69 g/mol, XLogP of 2.51, 15 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[(2S)-4-methyl-1-[[(2S)-1-[[(2S)-4-methylsulfinyl-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 516014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).