tert-butyl 4-[[1-[(2-methylpropan-2-yl)oxy]-1-oxo-6-(phenylcarbamoylamino)hexan-2-yl]carbamoylamino]-5-oxohexanoate

C28H44N4O7 — CID 58099945

About tert-butyl 4-[[1-[(2-methylpropan-2-yl)oxy]-1-oxo-6-(phenylcarbamoylamino)hexan-2-yl]carbamoylamino]-5-oxohexanoate

tert-butyl 4-[[1-[(2-methylpropan-2-yl)oxy]-1-oxo-6-(phenylcarbamoylamino)hexan-2-yl]carbamoylamino]-5-oxohexanoate (PubChem CID 58099945) has the molecular formula C28H44N4O7 and a molecular weight of 548.68 g/mol. Its IUPAC name is tert-butyl 4-[[1-[(2-methylpropan-2-yl)oxy]-1-oxo-6-(phenylcarbamoylamino)hexan-2-yl]carbamoylamino]-5-oxohexanoate.

Molecular Properties

• Compound Name: tert-butyl 4-[[1-[(2-methylpropan-2-yl)oxy]-1-oxo-6-(phenylcarbamoylamino)hexan-2-yl]carbamoylamino]-5-oxohexanoate
• PubChem CID: 58099945
• Molecular Formula: C28H44N4O7
• Molecular Weight: 548.68 g/mol
• Exact Mass: 548.32
• IUPAC Name: tert-butyl 4-[[1-[(2-methylpropan-2-yl)oxy]-1-oxo-6-(phenylcarbamoylamino)hexan-2-yl]carbamoylamino]-5-oxohexanoate
• SMILES: CC(=O)C(CCC(=O)OC(C)(C)C)NC(=O)NC(CCCCNC(=O)Nc1ccccc1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C28H44N4O7/c1-19(33)21(16-17-23(34)38-27(2,3)4)31-26(37)32-22(24(35)39-28(5,6)7)15-11-12-18-29-25(36)30-20-13-9-8-10-14-20/h8-10,13-14,21-22H,11-12,15-18H2,1-7H3,(H2,29,30,36)(H2,31,32,37)
• InChIKey: ZJXUEJQRHPEFPI-UHFFFAOYSA-N
• XLogP: 4.07
• TPSA: 151.93 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.68
LogP ≤ 5	4.07
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[1-[(2-methylpropan-2-yl)oxy]-1-oxo-6-(phenylcarbamoylamino)hexan-2-yl]carbamoylamino]-5-oxohexanoate?

The IUPAC name of tert-butyl 4-[[1-[(2-methylpropan-2-yl)oxy]-1-oxo-6-(phenylcarbamoylamino)hexan-2-yl]carbamoylamino]-5-oxohexanoate (CID 58099945) is tert-butyl 4-[[1-[(2-methylpropan-2-yl)oxy]-1-oxo-6-(phenylcarbamoylamino)hexan-2-yl]carbamoylamino]-5-oxohexanoate.

What is the SMILES notation for tert-butyl 4-[[1-[(2-methylpropan-2-yl)oxy]-1-oxo-6-(phenylcarbamoylamino)hexan-2-yl]carbamoylamino]-5-oxohexanoate?

The canonical SMILES for tert-butyl 4-[[1-[(2-methylpropan-2-yl)oxy]-1-oxo-6-(phenylcarbamoylamino)hexan-2-yl]carbamoylamino]-5-oxohexanoate is CC(=O)C(CCC(=O)OC(C)(C)C)NC(=O)NC(CCCCNC(=O)Nc1ccccc1)C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl 4-[[1-[(2-methylpropan-2-yl)oxy]-1-oxo-6-(phenylcarbamoylamino)hexan-2-yl]carbamoylamino]-5-oxohexanoate?

The InChIKey is ZJXUEJQRHPEFPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H44N4O7/c1-19(33)21(16-17-23(34)38-27(2,3)4)31-26(37)32-22(24(35)39-28(5,6)7)15-11-12-18-29-25(36)30-20-13-9-8-10-14-20/h8-10,13-14,21-22H,11-12,15-18H2,1-7H3,(H2,29,30,36)(H2,31,32,37).

What are the key properties of tert-butyl 4-[[1-[(2-methylpropan-2-yl)oxy]-1-oxo-6-(phenylcarbamoylamino)hexan-2-yl]carbamoylamino]-5-oxohexanoate?

tert-butyl 4-[[1-[(2-methylpropan-2-yl)oxy]-1-oxo-6-(phenylcarbamoylamino)hexan-2-yl]carbamoylamino]-5-oxohexanoate has a molecular weight of 548.68 g/mol, XLogP of 4.07, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[[1-[(2-methylpropan-2-yl)oxy]-1-oxo-6-(phenylcarbamoylamino)hexan-2-yl]carbamoylamino]-5-oxohexanoate is sourced from PubChem (CID 58099945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).