tert-butyl 18-[[(2S)-5-[[4-(9H-fluoren-9-ylmethoxy)-4-oxobutyl]amino]-5-hydroxy-1-oxo-1-phenylmethoxypentan-2-yl]amino]-18-oxooctadecanoate

C52H74N2O8 — CID 134383913

About tert-butyl 18-[[(2S)-5-[[4-(9H-fluoren-9-ylmethoxy)-4-oxobutyl]amino]-5-hydroxy-1-oxo-1-phenylmethoxypentan-2-yl]amino]-18-oxooctadecanoate

tert-butyl 18-[[(2S)-5-[[4-(9H-fluoren-9-ylmethoxy)-4-oxobutyl]amino]-5-hydroxy-1-oxo-1-phenylmethoxypentan-2-yl]amino]-18-oxooctadecanoate (PubChem CID 134383913) has the molecular formula C52H74N2O8 and a molecular weight of 855.17 g/mol. Its IUPAC name is tert-butyl 18-[[(2S)-5-[[4-(9H-fluoren-9-ylmethoxy)-4-oxobutyl]amino]-5-hydroxy-1-oxo-1-phenylmethoxypentan-2-yl]amino]-18-oxooctadecanoate.

Molecular Properties

• Compound Name: tert-butyl 18-[[(2S)-5-[[4-(9H-fluoren-9-ylmethoxy)-4-oxobutyl]amino]-5-hydroxy-1-oxo-1-phenylmethoxypentan-2-yl]amino]-18-oxooctadecanoate
• PubChem CID: 134383913
• Molecular Formula: C52H74N2O8
• Molecular Weight: 855.17 g/mol
• Exact Mass: 854.54
• IUPAC Name: tert-butyl 18-[[(2S)-5-[[4-(9H-fluoren-9-ylmethoxy)-4-oxobutyl]amino]-5-hydroxy-1-oxo-1-phenylmethoxypentan-2-yl]amino]-18-oxooctadecanoate
• SMILES: CC(C)(C)OC(=O)CCCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(O)NCCCC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)OCc1ccccc1
• InChI: InChI=1S/C52H74N2O8/c1-52(2,3)62-50(58)33-20-15-13-11-9-7-5-4-6-8-10-12-14-19-32-48(56)54-46(51(59)61-38-40-26-17-16-18-27-40)35-36-47(55)53-37-25-34-49(57)60-39-45-43-30-23-21-28-41(43)42-29-22-24-31-44(42)45/h16-18,21-24,26-31,45-47,53,55H,4-15,19-20,25,32-39H2,1-3H3,(H,54,56)/t46-,47?/m0/s1
• InChIKey: PLSCRHMEUSUCHR-XTCXTYGJSA-N
• XLogP: 10.62
• TPSA: 140.26 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 31
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	855.17
LogP ≤ 5	10.62
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 18-[[(2S)-5-[[4-(9H-fluoren-9-ylmethoxy)-4-oxobutyl]amino]-5-hydroxy-1-oxo-1-phenylmethoxypentan-2-yl]amino]-18-oxooctadecanoate?

The IUPAC name of tert-butyl 18-[[(2S)-5-[[4-(9H-fluoren-9-ylmethoxy)-4-oxobutyl]amino]-5-hydroxy-1-oxo-1-phenylmethoxypentan-2-yl]amino]-18-oxooctadecanoate (CID 134383913) is tert-butyl 18-[[(2S)-5-[[4-(9H-fluoren-9-ylmethoxy)-4-oxobutyl]amino]-5-hydroxy-1-oxo-1-phenylmethoxypentan-2-yl]amino]-18-oxooctadecanoate.

What is the SMILES notation for tert-butyl 18-[[(2S)-5-[[4-(9H-fluoren-9-ylmethoxy)-4-oxobutyl]amino]-5-hydroxy-1-oxo-1-phenylmethoxypentan-2-yl]amino]-18-oxooctadecanoate?

The canonical SMILES for tert-butyl 18-[[(2S)-5-[[4-(9H-fluoren-9-ylmethoxy)-4-oxobutyl]amino]-5-hydroxy-1-oxo-1-phenylmethoxypentan-2-yl]amino]-18-oxooctadecanoate is CC(C)(C)OC(=O)CCCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(O)NCCCC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)OCc1ccccc1.

What is the InChIKey of tert-butyl 18-[[(2S)-5-[[4-(9H-fluoren-9-ylmethoxy)-4-oxobutyl]amino]-5-hydroxy-1-oxo-1-phenylmethoxypentan-2-yl]amino]-18-oxooctadecanoate?

The InChIKey is PLSCRHMEUSUCHR-XTCXTYGJSA-N. The full InChI is InChI=1S/C52H74N2O8/c1-52(2,3)62-50(58)33-20-15-13-11-9-7-5-4-6-8-10-12-14-19-32-48(56)54-46(51(59)61-38-40-26-17-16-18-27-40)35-36-47(55)53-37-25-34-49(57)60-39-45-43-30-23-21-28-41(43)42-29-22-24-31-44(42)45/h16-18,21-24,26-31,45-47,53,55H,4-15,19-20,25,32-39H2,1-3H3,(H,54,56)/t46-,47?/m0/s1.

What are the key properties of tert-butyl 18-[[(2S)-5-[[4-(9H-fluoren-9-ylmethoxy)-4-oxobutyl]amino]-5-hydroxy-1-oxo-1-phenylmethoxypentan-2-yl]amino]-18-oxooctadecanoate?

tert-butyl 18-[[(2S)-5-[[4-(9H-fluoren-9-ylmethoxy)-4-oxobutyl]amino]-5-hydroxy-1-oxo-1-phenylmethoxypentan-2-yl]amino]-18-oxooctadecanoate has a molecular weight of 855.17 g/mol, XLogP of 10.62, 31 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 18-[[(2S)-5-[[4-(9H-fluoren-9-ylmethoxy)-4-oxobutyl]amino]-5-hydroxy-1-oxo-1-phenylmethoxypentan-2-yl]amino]-18-oxooctadecanoate is sourced from PubChem (CID 134383913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).