tert-butyl 5-[[5-[2-[2-[2-[(1,6-diamino-1-oxohexan-2-yl)amino]-2-oxoethoxy]ethoxy]ethylamino]-1-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-2-(methylamino)-5-oxopentanoate

C31H58N6O10 — CID 123571576

About tert-butyl 5-[[5-[2-[2-[2-[(1,6-diamino-1-oxohexan-2-yl)amino]-2-oxoethoxy]ethoxy]ethylamino]-1-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-2-(methylamino)-5-oxopentanoate

tert-butyl 5-[[5-[2-[2-[2-[(1,6-diamino-1-oxohexan-2-yl)amino]-2-oxoethoxy]ethoxy]ethylamino]-1-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-2-(methylamino)-5-oxopentanoate (PubChem CID 123571576) has the molecular formula C31H58N6O10 and a molecular weight of 674.84 g/mol. Its IUPAC name is tert-butyl 5-[[5-[2-[2-[2-[(1,6-diamino-1-oxohexan-2-yl)amino]-2-oxoethoxy]ethoxy]ethylamino]-1-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-2-(methylamino)-5-oxopentanoate.

Molecular Properties

• Compound Name: tert-butyl 5-[[5-[2-[2-[2-[(1,6-diamino-1-oxohexan-2-yl)amino]-2-oxoethoxy]ethoxy]ethylamino]-1-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-2-(methylamino)-5-oxopentanoate
• PubChem CID: 123571576
• Molecular Formula: C31H58N6O10
• Molecular Weight: 674.84 g/mol
• Exact Mass: 674.42
• IUPAC Name: tert-butyl 5-[[5-[2-[2-[2-[(1,6-diamino-1-oxohexan-2-yl)amino]-2-oxoethoxy]ethoxy]ethylamino]-1-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-2-(methylamino)-5-oxopentanoate
• SMILES: CNC(CCC(=O)NC(CCC(=O)NCCOCCOCC(=O)NC(CCCCN)C(N)=O)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
• InChI: InChI=1S/C31H58N6O10/c1-30(2,3)46-28(42)22(34-7)11-14-25(39)37-23(29(43)47-31(4,5)6)12-13-24(38)35-16-17-44-18-19-45-20-26(40)36-21(27(33)41)10-8-9-15-32/h21-23,34H,8-20,32H2,1-7H3,(H2,33,41)(H,35,38)(H,36,40)(H,37,39)
• InChIKey: RDGPMHNMVOWEOG-UHFFFAOYSA-N
• XLogP: -0.45
• TPSA: 239.50 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 24
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	674.84
LogP ≤ 5	-0.45
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[[5-[2-[2-[2-[(1,6-diamino-1-oxohexan-2-yl)amino]-2-oxoethoxy]ethoxy]ethylamino]-1-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-2-(methylamino)-5-oxopentanoate?

The IUPAC name of tert-butyl 5-[[5-[2-[2-[2-[(1,6-diamino-1-oxohexan-2-yl)amino]-2-oxoethoxy]ethoxy]ethylamino]-1-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-2-(methylamino)-5-oxopentanoate (CID 123571576) is tert-butyl 5-[[5-[2-[2-[2-[(1,6-diamino-1-oxohexan-2-yl)amino]-2-oxoethoxy]ethoxy]ethylamino]-1-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-2-(methylamino)-5-oxopentanoate.

What is the SMILES notation for tert-butyl 5-[[5-[2-[2-[2-[(1,6-diamino-1-oxohexan-2-yl)amino]-2-oxoethoxy]ethoxy]ethylamino]-1-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-2-(methylamino)-5-oxopentanoate?

The canonical SMILES for tert-butyl 5-[[5-[2-[2-[2-[(1,6-diamino-1-oxohexan-2-yl)amino]-2-oxoethoxy]ethoxy]ethylamino]-1-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-2-(methylamino)-5-oxopentanoate is CNC(CCC(=O)NC(CCC(=O)NCCOCCOCC(=O)NC(CCCCN)C(N)=O)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl 5-[[5-[2-[2-[2-[(1,6-diamino-1-oxohexan-2-yl)amino]-2-oxoethoxy]ethoxy]ethylamino]-1-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-2-(methylamino)-5-oxopentanoate?

The InChIKey is RDGPMHNMVOWEOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H58N6O10/c1-30(2,3)46-28(42)22(34-7)11-14-25(39)37-23(29(43)47-31(4,5)6)12-13-24(38)35-16-17-44-18-19-45-20-26(40)36-21(27(33)41)10-8-9-15-32/h21-23,34H,8-20,32H2,1-7H3,(H2,33,41)(H,35,38)(H,36,40)(H,37,39).

What are the key properties of tert-butyl 5-[[5-[2-[2-[2-[(1,6-diamino-1-oxohexan-2-yl)amino]-2-oxoethoxy]ethoxy]ethylamino]-1-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-2-(methylamino)-5-oxopentanoate?

tert-butyl 5-[[5-[2-[2-[2-[(1,6-diamino-1-oxohexan-2-yl)amino]-2-oxoethoxy]ethoxy]ethylamino]-1-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-2-(methylamino)-5-oxopentanoate has a molecular weight of 674.84 g/mol, XLogP of -0.45, 24 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 5-[[5-[2-[2-[2-[(1,6-diamino-1-oxohexan-2-yl)amino]-2-oxoethoxy]ethoxy]ethylamino]-1-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-2-(methylamino)-5-oxopentanoate is sourced from PubChem (CID 123571576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).