(2S)-2-[3-[bis[(2S)-2-[tert-butyl(dimethyl)silyl]oxydodecyl]amino]propylamino]-4-(4-phenylmethoxyphenyl)butanoic acid

C56H102N2O5Si2 — CID 178066817

About (2S)-2-[3-[bis[(2S)-2-[tert-butyl(dimethyl)silyl]oxydodecyl]amino]propylamino]-4-(4-phenylmethoxyphenyl)butanoic acid

(2S)-2-[3-[bis[(2S)-2-[tert-butyl(dimethyl)silyl]oxydodecyl]amino]propylamino]-4-(4-phenylmethoxyphenyl)butanoic acid (PubChem CID 178066817) has the molecular formula C56H102N2O5Si2 and a molecular weight of 939.61 g/mol. Its IUPAC name is (2S)-2-[3-[bis[(2S)-2-[tert-butyl(dimethyl)silyl]oxydodecyl]amino]propylamino]-4-(4-phenylmethoxyphenyl)butanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[3-[bis[(2S)-2-[tert-butyl(dimethyl)silyl]oxydodecyl]amino]propylamino]-4-(4-phenylmethoxyphenyl)butanoic acid
• PubChem CID: 178066817
• Molecular Formula: C56H102N2O5Si2
• Molecular Weight: 939.61 g/mol
• Exact Mass: 938.73
• IUPAC Name: (2S)-2-[3-[bis[(2S)-2-[tert-butyl(dimethyl)silyl]oxydodecyl]amino]propylamino]-4-(4-phenylmethoxyphenyl)butanoic acid
• SMILES: CCCCCCCCCC[C@@H](CN(CCCN[C@@H](CCc1ccc(OCc2ccccc2)cc1)C(=O)O)C[C@H](CCCCCCCCCC)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C56H102N2O5Si2/c1-13-15-17-19-21-23-25-30-35-51(62-64(9,10)55(3,4)5)45-58(46-52(63-65(11,12)56(6,7)8)36-31-26-24-22-20-18-16-14-2)44-32-43-57-53(54(59)60)42-39-48-37-40-50(41-38-48)61-47-49-33-28-27-29-34-49/h27-29,33-34,37-38,40-41,51-53,57H,13-26,30-32,35-36,39,42-47H2,1-12H3,(H,59,60)/t51-,52-,53-/m0/s1
• InChIKey: KQDUFIWPURTPJC-QTACXXFESA-N
• XLogP: 15.78
• TPSA: 80.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 38
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	939.61
LogP ≤ 5	15.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-[bis[(2S)-2-[tert-butyl(dimethyl)silyl]oxydodecyl]amino]propylamino]-4-(4-phenylmethoxyphenyl)butanoic acid?

The IUPAC name of (2S)-2-[3-[bis[(2S)-2-[tert-butyl(dimethyl)silyl]oxydodecyl]amino]propylamino]-4-(4-phenylmethoxyphenyl)butanoic acid (CID 178066817) is (2S)-2-[3-[bis[(2S)-2-[tert-butyl(dimethyl)silyl]oxydodecyl]amino]propylamino]-4-(4-phenylmethoxyphenyl)butanoic acid.

What is the SMILES notation for (2S)-2-[3-[bis[(2S)-2-[tert-butyl(dimethyl)silyl]oxydodecyl]amino]propylamino]-4-(4-phenylmethoxyphenyl)butanoic acid?

The canonical SMILES for (2S)-2-[3-[bis[(2S)-2-[tert-butyl(dimethyl)silyl]oxydodecyl]amino]propylamino]-4-(4-phenylmethoxyphenyl)butanoic acid is CCCCCCCCCC[C@@H](CN(CCCN[C@@H](CCc1ccc(OCc2ccccc2)cc1)C(=O)O)C[C@H](CCCCCCCCCC)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C.

What is the InChIKey of (2S)-2-[3-[bis[(2S)-2-[tert-butyl(dimethyl)silyl]oxydodecyl]amino]propylamino]-4-(4-phenylmethoxyphenyl)butanoic acid?

The InChIKey is KQDUFIWPURTPJC-QTACXXFESA-N. The full InChI is InChI=1S/C56H102N2O5Si2/c1-13-15-17-19-21-23-25-30-35-51(62-64(9,10)55(3,4)5)45-58(46-52(63-65(11,12)56(6,7)8)36-31-26-24-22-20-18-16-14-2)44-32-43-57-53(54(59)60)42-39-48-37-40-50(41-38-48)61-47-49-33-28-27-29-34-49/h27-29,33-34,37-38,40-41,51-53,57H,13-26,30-32,35-36,39,42-47H2,1-12H3,(H,59,60)/t51-,52-,53-/m0/s1.

What are the key properties of (2S)-2-[3-[bis[(2S)-2-[tert-butyl(dimethyl)silyl]oxydodecyl]amino]propylamino]-4-(4-phenylmethoxyphenyl)butanoic acid?

(2S)-2-[3-[bis[(2S)-2-[tert-butyl(dimethyl)silyl]oxydodecyl]amino]propylamino]-4-(4-phenylmethoxyphenyl)butanoic acid has a molecular weight of 939.61 g/mol, XLogP of 15.78, 38 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[3-[bis[(2S)-2-[tert-butyl(dimethyl)silyl]oxydodecyl]amino]propylamino]-4-(4-phenylmethoxyphenyl)butanoic acid is sourced from PubChem (CID 178066817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).