ditert-butyl (2S)-2-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-5-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethylamino]-1,5-dioxopentan-2-yl]carbamoylamino]pentanedioate

C34H62N4O12 — CID 169001754

About ditert-butyl (2S)-2-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-5-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethylamino]-1,5-dioxopentan-2-yl]carbamoylamino]pentanedioate

ditert-butyl (2S)-2-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-5-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethylamino]-1,5-dioxopentan-2-yl]carbamoylamino]pentanedioate (PubChem CID 169001754) has the molecular formula C34H62N4O12 and a molecular weight of 718.89 g/mol. Its IUPAC name is ditert-butyl (2S)-2-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-5-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethylamino]-1,5-dioxopentan-2-yl]carbamoylamino]pentanedioate.

Molecular Properties

• Compound Name: ditert-butyl (2S)-2-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-5-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethylamino]-1,5-dioxopentan-2-yl]carbamoylamino]pentanedioate
• PubChem CID: 169001754
• Molecular Formula: C34H62N4O12
• Molecular Weight: 718.89 g/mol
• Exact Mass: 718.44
• IUPAC Name: ditert-butyl (2S)-2-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-5-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethylamino]-1,5-dioxopentan-2-yl]carbamoylamino]pentanedioate
• SMILES: CC(C)(C)OC(=O)CC[C@H](NC(=O)N[C@@H](CCC(=O)NCCOCCOCCNC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
• InChI: InChI=1S/C34H62N4O12/c1-31(2,3)47-26(40)16-14-24(28(42)49-33(7,8)9)38-29(43)37-23(27(41)48-32(4,5)6)13-15-25(39)35-17-19-45-21-22-46-20-18-36-30(44)50-34(10,11)12/h23-24H,13-22H2,1-12H3,(H,35,39)(H,36,44)(H2,37,38,43)/t23-,24-/m0/s1
• InChIKey: ZAYHIVRIDYBRNH-ZEQRLZLVSA-N
• XLogP: 3.28
• TPSA: 205.92 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 19
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	718.89
LogP ≤ 5	3.28
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ditert-butyl (2S)-2-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-5-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethylamino]-1,5-dioxopentan-2-yl]carbamoylamino]pentanedioate?

The IUPAC name of ditert-butyl (2S)-2-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-5-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethylamino]-1,5-dioxopentan-2-yl]carbamoylamino]pentanedioate (CID 169001754) is ditert-butyl (2S)-2-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-5-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethylamino]-1,5-dioxopentan-2-yl]carbamoylamino]pentanedioate.

What is the SMILES notation for ditert-butyl (2S)-2-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-5-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethylamino]-1,5-dioxopentan-2-yl]carbamoylamino]pentanedioate?

The canonical SMILES for ditert-butyl (2S)-2-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-5-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethylamino]-1,5-dioxopentan-2-yl]carbamoylamino]pentanedioate is CC(C)(C)OC(=O)CC[C@H](NC(=O)N[C@@H](CCC(=O)NCCOCCOCCNC(=O)OC(C)(C)C)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]-5-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethylamino]-1,5-dioxopentan-2-yl]carbamoylamino]pentanedioate?

The InChIKey is ZAYHIVRIDYBRNH-ZEQRLZLVSA-N. The full InChI is InChI=1S/C34H62N4O12/c1-31(2,3)47-26(40)16-14-24(28(42)49-33(7,8)9)38-29(43)37-23(27(41)48-32(4,5)6)13-15-25(39)35-17-19-45-21-22-46-20-18-36-30(44)50-34(10,11)12/h23-24H,13-22H2,1-12H3,(H,35,39)(H,36,44)(H2,37,38,43)/t23-,24-/m0/s1.

What are the key properties of ditert-butyl (2S)-2-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-5-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethylamino]-1,5-dioxopentan-2-yl]carbamoylamino]pentanedioate?

ditert-butyl (2S)-2-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-5-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethylamino]-1,5-dioxopentan-2-yl]carbamoylamino]pentanedioate has a molecular weight of 718.89 g/mol, XLogP of 3.28, 19 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for ditert-butyl (2S)-2-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-5-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethylamino]-1,5-dioxopentan-2-yl]carbamoylamino]pentanedioate is sourced from PubChem (CID 169001754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).