ditert-butyl (2S)-2-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1,5-dioxo-5-(4-phenylmethoxycarbonylpiperazin-1-yl)pentan-2-yl]carbamoylamino]pentanedioate

C35H54N4O10 — CID 169158850

About ditert-butyl (2S)-2-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1,5-dioxo-5-(4-phenylmethoxycarbonylpiperazin-1-yl)pentan-2-yl]carbamoylamino]pentanedioate

ditert-butyl (2S)-2-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1,5-dioxo-5-(4-phenylmethoxycarbonylpiperazin-1-yl)pentan-2-yl]carbamoylamino]pentanedioate (PubChem CID 169158850) has the molecular formula C35H54N4O10 and a molecular weight of 690.84 g/mol. Its IUPAC name is ditert-butyl (2S)-2-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1,5-dioxo-5-(4-phenylmethoxycarbonylpiperazin-1-yl)pentan-2-yl]carbamoylamino]pentanedioate.

Molecular Properties

• Compound Name: ditert-butyl (2S)-2-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1,5-dioxo-5-(4-phenylmethoxycarbonylpiperazin-1-yl)pentan-2-yl]carbamoylamino]pentanedioate
• PubChem CID: 169158850
• Molecular Formula: C35H54N4O10
• Molecular Weight: 690.84 g/mol
• Exact Mass: 690.38
• IUPAC Name: ditert-butyl (2S)-2-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1,5-dioxo-5-(4-phenylmethoxycarbonylpiperazin-1-yl)pentan-2-yl]carbamoylamino]pentanedioate
• SMILES: CC(C)(C)OC(=O)CC[C@H](NC(=O)N[C@@H](CCC(=O)N1CCN(C(=O)OCc2ccccc2)CC1)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
• InChI: InChI=1S/C35H54N4O10/c1-33(2,3)47-28(41)18-16-26(30(43)49-35(7,8)9)37-31(44)36-25(29(42)48-34(4,5)6)15-17-27(40)38-19-21-39(22-20-38)32(45)46-23-24-13-11-10-12-14-24/h10-14,25-26H,15-23H2,1-9H3,(H2,36,37,44)/t25-,26-/m0/s1
• InChIKey: AXZFWJJIMFVCHR-UIOOFZCWSA-N
• XLogP: 4.09
• TPSA: 169.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	690.84
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ditert-butyl (2S)-2-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1,5-dioxo-5-(4-phenylmethoxycarbonylpiperazin-1-yl)pentan-2-yl]carbamoylamino]pentanedioate?

The IUPAC name of ditert-butyl (2S)-2-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1,5-dioxo-5-(4-phenylmethoxycarbonylpiperazin-1-yl)pentan-2-yl]carbamoylamino]pentanedioate (CID 169158850) is ditert-butyl (2S)-2-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1,5-dioxo-5-(4-phenylmethoxycarbonylpiperazin-1-yl)pentan-2-yl]carbamoylamino]pentanedioate.

What is the SMILES notation for ditert-butyl (2S)-2-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1,5-dioxo-5-(4-phenylmethoxycarbonylpiperazin-1-yl)pentan-2-yl]carbamoylamino]pentanedioate?

The canonical SMILES for ditert-butyl (2S)-2-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1,5-dioxo-5-(4-phenylmethoxycarbonylpiperazin-1-yl)pentan-2-yl]carbamoylamino]pentanedioate is CC(C)(C)OC(=O)CC[C@H](NC(=O)N[C@@H](CCC(=O)N1CCN(C(=O)OCc2ccccc2)CC1)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C.

What is the InChIKey of ditert-butyl (2S)-2-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1,5-dioxo-5-(4-phenylmethoxycarbonylpiperazin-1-yl)pentan-2-yl]carbamoylamino]pentanedioate?

The InChIKey is AXZFWJJIMFVCHR-UIOOFZCWSA-N. The full InChI is InChI=1S/C35H54N4O10/c1-33(2,3)47-28(41)18-16-26(30(43)49-35(7,8)9)37-31(44)36-25(29(42)48-34(4,5)6)15-17-27(40)38-19-21-39(22-20-38)32(45)46-23-24-13-11-10-12-14-24/h10-14,25-26H,15-23H2,1-9H3,(H2,36,37,44)/t25-,26-/m0/s1.

What are the key properties of ditert-butyl (2S)-2-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1,5-dioxo-5-(4-phenylmethoxycarbonylpiperazin-1-yl)pentan-2-yl]carbamoylamino]pentanedioate?

ditert-butyl (2S)-2-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1,5-dioxo-5-(4-phenylmethoxycarbonylpiperazin-1-yl)pentan-2-yl]carbamoylamino]pentanedioate has a molecular weight of 690.84 g/mol, XLogP of 4.09, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ditert-butyl (2S)-2-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1,5-dioxo-5-(4-phenylmethoxycarbonylpiperazin-1-yl)pentan-2-yl]carbamoylamino]pentanedioate is sourced from PubChem (CID 169158850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).