bis(2-methoxy-2-methylpropane);5-[[1-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]-3-(3-oxopropoxy)-2-(3-oxopropoxymethyl)propan-2-yl]amino]-5-oxopentanoic acid

C32H61NO12 — CID 145397585

About bis(2-methoxy-2-methylpropane);5-[[1-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]-3-(3-oxopropoxy)-2-(3-oxopropoxymethyl)propan-2-yl]amino]-5-oxopentanoic acid

bis(2-methoxy-2-methylpropane);5-[[1-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]-3-(3-oxopropoxy)-2-(3-oxopropoxymethyl)propan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 145397585) has the molecular formula C32H61NO12 and a molecular weight of 651.84 g/mol. Its IUPAC name is bis(2-methoxy-2-methylpropane);5-[[1-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]-3-(3-oxopropoxy)-2-(3-oxopropoxymethyl)propan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: bis(2-methoxy-2-methylpropane);5-[[1-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]-3-(3-oxopropoxy)-2-(3-oxopropoxymethyl)propan-2-yl]amino]-5-oxopentanoic acid
• PubChem CID: 145397585
• Molecular Formula: C32H61NO12
• Molecular Weight: 651.84 g/mol
• Exact Mass: 651.42
• IUPAC Name: bis(2-methoxy-2-methylpropane);5-[[1-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]-3-(3-oxopropoxy)-2-(3-oxopropoxymethyl)propan-2-yl]amino]-5-oxopentanoic acid
• SMILES: CC(C)(C)OC(=O)CCOCC(COCCC=O)(COCCC=O)NC(=O)CCCC(=O)O.COC(C)(C)C.COC(C)(C)C
• InChI: InChI=1S/C22H37NO10.2C5H12O/c1-21(2,3)33-20(29)9-14-32-17-22(15-30-12-5-10-24,16-31-13-6-11-25)23-18(26)7-4-8-19(27)28;2*1-5(2,3)6-4/h10-11H,4-9,12-17H2,1-3H3,(H,23,26)(H,27,28);2*1-4H3
• InChIKey: KDZZKXXSGRYFAA-UHFFFAOYSA-N
• XLogP: 3.92
• TPSA: 172.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 20
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	651.84
LogP ≤ 5	3.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of bis(2-methoxy-2-methylpropane);5-[[1-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]-3-(3-oxopropoxy)-2-(3-oxopropoxymethyl)propan-2-yl]amino]-5-oxopentanoic acid?

The IUPAC name of bis(2-methoxy-2-methylpropane);5-[[1-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]-3-(3-oxopropoxy)-2-(3-oxopropoxymethyl)propan-2-yl]amino]-5-oxopentanoic acid (CID 145397585) is bis(2-methoxy-2-methylpropane);5-[[1-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]-3-(3-oxopropoxy)-2-(3-oxopropoxymethyl)propan-2-yl]amino]-5-oxopentanoic acid.

What is the SMILES notation for bis(2-methoxy-2-methylpropane);5-[[1-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]-3-(3-oxopropoxy)-2-(3-oxopropoxymethyl)propan-2-yl]amino]-5-oxopentanoic acid?

The canonical SMILES for bis(2-methoxy-2-methylpropane);5-[[1-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]-3-(3-oxopropoxy)-2-(3-oxopropoxymethyl)propan-2-yl]amino]-5-oxopentanoic acid is CC(C)(C)OC(=O)CCOCC(COCCC=O)(COCCC=O)NC(=O)CCCC(=O)O.COC(C)(C)C.COC(C)(C)C.

What is the InChIKey of bis(2-methoxy-2-methylpropane);5-[[1-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]-3-(3-oxopropoxy)-2-(3-oxopropoxymethyl)propan-2-yl]amino]-5-oxopentanoic acid?

The InChIKey is KDZZKXXSGRYFAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37NO10.2C5H12O/c1-21(2,3)33-20(29)9-14-32-17-22(15-30-12-5-10-24,16-31-13-6-11-25)23-18(26)7-4-8-19(27)28;2*1-5(2,3)6-4/h10-11H,4-9,12-17H2,1-3H3,(H,23,26)(H,27,28);2*1-4H3.

What are the key properties of bis(2-methoxy-2-methylpropane);5-[[1-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]-3-(3-oxopropoxy)-2-(3-oxopropoxymethyl)propan-2-yl]amino]-5-oxopentanoic acid?

bis(2-methoxy-2-methylpropane);5-[[1-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]-3-(3-oxopropoxy)-2-(3-oxopropoxymethyl)propan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 651.84 g/mol, XLogP of 3.92, 20 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for bis(2-methoxy-2-methylpropane);5-[[1-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]-3-(3-oxopropoxy)-2-(3-oxopropoxymethyl)propan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 145397585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).