tert-butyl (2R)-2-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-methylamino]-4-methyl-1-oxopentan-2-yl]amino]-4-(1,3-dioxo-5-phenylisoindol-2-yl)butanoate

C38H46N4O6 — CID 54468565

About tert-butyl (2R)-2-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-methylamino]-4-methyl-1-oxopentan-2-yl]amino]-4-(1,3-dioxo-5-phenylisoindol-2-yl)butanoate

tert-butyl (2R)-2-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-methylamino]-4-methyl-1-oxopentan-2-yl]amino]-4-(1,3-dioxo-5-phenylisoindol-2-yl)butanoate (PubChem CID 54468565) has the molecular formula C38H46N4O6 and a molecular weight of 654.81 g/mol. Its IUPAC name is tert-butyl (2R)-2-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-methylamino]-4-methyl-1-oxopentan-2-yl]amino]-4-(1,3-dioxo-5-phenylisoindol-2-yl)butanoate.

Molecular Properties

• Compound Name: tert-butyl (2R)-2-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-methylamino]-4-methyl-1-oxopentan-2-yl]amino]-4-(1,3-dioxo-5-phenylisoindol-2-yl)butanoate
• PubChem CID: 54468565
• Molecular Formula: C38H46N4O6
• Molecular Weight: 654.81 g/mol
• Exact Mass: 654.34
• IUPAC Name: tert-butyl (2R)-2-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-methylamino]-4-methyl-1-oxopentan-2-yl]amino]-4-(1,3-dioxo-5-phenylisoindol-2-yl)butanoate
• SMILES: CC(C)C[C@H](N[C@H](CCN1C(=O)c2ccc(-c3ccccc3)cc2C1=O)C(=O)OC(C)(C)C)C(=O)N(C)[C@@H](Cc1ccccc1)C(N)=O
• InChI: InChI=1S/C38H46N4O6/c1-24(2)21-31(36(46)41(6)32(33(39)43)22-25-13-9-7-10-14-25)40-30(37(47)48-38(3,4)5)19-20-42-34(44)28-18-17-27(23-29(28)35(42)45)26-15-11-8-12-16-26/h7-18,23-24,30-32,40H,19-22H2,1-6H3,(H2,39,43)/t30-,31+,32+/m1/s1
• InChIKey: XGRKBPACGAPNBG-RTOKGZNSSA-N
• XLogP: 4.61
• TPSA: 139.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	654.81
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-2-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-methylamino]-4-methyl-1-oxopentan-2-yl]amino]-4-(1,3-dioxo-5-phenylisoindol-2-yl)butanoate?

The IUPAC name of tert-butyl (2R)-2-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-methylamino]-4-methyl-1-oxopentan-2-yl]amino]-4-(1,3-dioxo-5-phenylisoindol-2-yl)butanoate (CID 54468565) is tert-butyl (2R)-2-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-methylamino]-4-methyl-1-oxopentan-2-yl]amino]-4-(1,3-dioxo-5-phenylisoindol-2-yl)butanoate.

What is the SMILES notation for tert-butyl (2R)-2-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-methylamino]-4-methyl-1-oxopentan-2-yl]amino]-4-(1,3-dioxo-5-phenylisoindol-2-yl)butanoate?

The canonical SMILES for tert-butyl (2R)-2-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-methylamino]-4-methyl-1-oxopentan-2-yl]amino]-4-(1,3-dioxo-5-phenylisoindol-2-yl)butanoate is CC(C)C[C@H](N[C@H](CCN1C(=O)c2ccc(-c3ccccc3)cc2C1=O)C(=O)OC(C)(C)C)C(=O)N(C)[C@@H](Cc1ccccc1)C(N)=O.

What is the InChIKey of tert-butyl (2R)-2-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-methylamino]-4-methyl-1-oxopentan-2-yl]amino]-4-(1,3-dioxo-5-phenylisoindol-2-yl)butanoate?

The InChIKey is XGRKBPACGAPNBG-RTOKGZNSSA-N. The full InChI is InChI=1S/C38H46N4O6/c1-24(2)21-31(36(46)41(6)32(33(39)43)22-25-13-9-7-10-14-25)40-30(37(47)48-38(3,4)5)19-20-42-34(44)28-18-17-27(23-29(28)35(42)45)26-15-11-8-12-16-26/h7-18,23-24,30-32,40H,19-22H2,1-6H3,(H2,39,43)/t30-,31+,32+/m1/s1.

What are the key properties of tert-butyl (2R)-2-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-methylamino]-4-methyl-1-oxopentan-2-yl]amino]-4-(1,3-dioxo-5-phenylisoindol-2-yl)butanoate?

tert-butyl (2R)-2-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-methylamino]-4-methyl-1-oxopentan-2-yl]amino]-4-(1,3-dioxo-5-phenylisoindol-2-yl)butanoate has a molecular weight of 654.81 g/mol, XLogP of 4.61, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2R)-2-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-methylamino]-4-methyl-1-oxopentan-2-yl]amino]-4-(1,3-dioxo-5-phenylisoindol-2-yl)butanoate is sourced from PubChem (CID 54468565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).