[(2S)-3-methylbutan-2-yl] (2S)-2-[[2-[[(2S)-1-[(2S)-3-methylbutan-2-yl]oxy-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoacetyl]amino]-3-phenylpropanoate

C30H40N2O6 — CID 5479515

About [(2S)-3-methylbutan-2-yl] (2S)-2-[[2-[[(2S)-1-[(2S)-3-methylbutan-2-yl]oxy-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoacetyl]amino]-3-phenylpropanoate

[(2S)-3-methylbutan-2-yl] (2S)-2-[[2-[[(2S)-1-[(2S)-3-methylbutan-2-yl]oxy-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoacetyl]amino]-3-phenylpropanoate (PubChem CID 5479515) has the molecular formula C30H40N2O6 and a molecular weight of 524.66 g/mol. Its IUPAC name is [(2S)-3-methylbutan-2-yl] (2S)-2-[[2-[[(2S)-1-[(2S)-3-methylbutan-2-yl]oxy-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoacetyl]amino]-3-phenylpropanoate.

Molecular Properties

• Compound Name: [(2S)-3-methylbutan-2-yl] (2S)-2-[[2-[[(2S)-1-[(2S)-3-methylbutan-2-yl]oxy-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoacetyl]amino]-3-phenylpropanoate
• PubChem CID: 5479515
• Molecular Formula: C30H40N2O6
• Molecular Weight: 524.66 g/mol
• Exact Mass: 524.29
• IUPAC Name: [(2S)-3-methylbutan-2-yl] (2S)-2-[[2-[[(2S)-1-[(2S)-3-methylbutan-2-yl]oxy-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoacetyl]amino]-3-phenylpropanoate
• SMILES: CC(C)[C@H](C)OC(=O)[C@H](Cc1ccccc1)NC(=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O[C@@H](C)C(C)C
• InChI: InChI=1S/C30H40N2O6/c1-19(2)21(5)37-29(35)25(17-23-13-9-7-10-14-23)31-27(33)28(34)32-26(18-24-15-11-8-12-16-24)30(36)38-22(6)20(3)4/h7-16,19-22,25-26H,17-18H2,1-6H3,(H,31,33)(H,32,34)/t21-,22-,25-,26-/m0/s1
• InChIKey: JKLWMTMKCZPWEP-JPMIEVGJSA-N
• XLogP: 3.62
• TPSA: 110.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.66
LogP ≤ 5	3.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S)-3-methylbutan-2-yl] (2S)-2-[[2-[[(2S)-1-[(2S)-3-methylbutan-2-yl]oxy-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoacetyl]amino]-3-phenylpropanoate?

The IUPAC name of [(2S)-3-methylbutan-2-yl] (2S)-2-[[2-[[(2S)-1-[(2S)-3-methylbutan-2-yl]oxy-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoacetyl]amino]-3-phenylpropanoate (CID 5479515) is [(2S)-3-methylbutan-2-yl] (2S)-2-[[2-[[(2S)-1-[(2S)-3-methylbutan-2-yl]oxy-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoacetyl]amino]-3-phenylpropanoate.

What is the SMILES notation for [(2S)-3-methylbutan-2-yl] (2S)-2-[[2-[[(2S)-1-[(2S)-3-methylbutan-2-yl]oxy-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoacetyl]amino]-3-phenylpropanoate?

The canonical SMILES for [(2S)-3-methylbutan-2-yl] (2S)-2-[[2-[[(2S)-1-[(2S)-3-methylbutan-2-yl]oxy-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoacetyl]amino]-3-phenylpropanoate is CC(C)[C@H](C)OC(=O)[C@H](Cc1ccccc1)NC(=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O[C@@H](C)C(C)C.

What is the InChIKey of [(2S)-3-methylbutan-2-yl] (2S)-2-[[2-[[(2S)-1-[(2S)-3-methylbutan-2-yl]oxy-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoacetyl]amino]-3-phenylpropanoate?

The InChIKey is JKLWMTMKCZPWEP-JPMIEVGJSA-N. The full InChI is InChI=1S/C30H40N2O6/c1-19(2)21(5)37-29(35)25(17-23-13-9-7-10-14-23)31-27(33)28(34)32-26(18-24-15-11-8-12-16-24)30(36)38-22(6)20(3)4/h7-16,19-22,25-26H,17-18H2,1-6H3,(H,31,33)(H,32,34)/t21-,22-,25-,26-/m0/s1.

What are the key properties of [(2S)-3-methylbutan-2-yl] (2S)-2-[[2-[[(2S)-1-[(2S)-3-methylbutan-2-yl]oxy-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoacetyl]amino]-3-phenylpropanoate?

[(2S)-3-methylbutan-2-yl] (2S)-2-[[2-[[(2S)-1-[(2S)-3-methylbutan-2-yl]oxy-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoacetyl]amino]-3-phenylpropanoate has a molecular weight of 524.66 g/mol, XLogP of 3.62, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-3-methylbutan-2-yl] (2S)-2-[[2-[[(2S)-1-[(2S)-3-methylbutan-2-yl]oxy-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoacetyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 5479515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).