[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] (2S)-3-[4-[4-(4-azidobutoxy)-2-ethylphenyl]phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate

C56H51ClN4O5 — CID 176765651

About [(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] (2S)-3-[4-[4-(4-azidobutoxy)-2-ethylphenyl]phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate

[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] (2S)-3-[4-[4-(4-azidobutoxy)-2-ethylphenyl]phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate (PubChem CID 176765651) has the molecular formula C56H51ClN4O5 and a molecular weight of 895.50 g/mol. Its IUPAC name is [(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] (2S)-3-[4-[4-(4-azidobutoxy)-2-ethylphenyl]phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate.

Molecular Properties

• Compound Name: [(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] (2S)-3-[4-[4-(4-azidobutoxy)-2-ethylphenyl]phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate
• PubChem CID: 176765651
• Molecular Formula: C56H51ClN4O5
• Molecular Weight: 895.50 g/mol
• Exact Mass: 894.35
• IUPAC Name: [(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] (2S)-3-[4-[4-(4-azidobutoxy)-2-ethylphenyl]phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate
• SMILES: CCc1cc(OCCCCN=[N+]=[N-])ccc1-c1ccc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)OC(c2ccccc2)(c2ccc(C)cc2)c2ccccc2Cl)cc1
• InChI: InChI=1S/C56H51ClN4O5/c1-3-40-36-44(64-34-14-13-33-59-61-58)31-32-45(40)41-27-25-39(26-28-41)35-53(60-55(63)65-37-50-48-19-9-7-17-46(48)47-18-8-10-20-49(47)50)54(62)66-56(42-15-5-4-6-16-42,43-29-23-38(2)24-30-43)51-21-11-12-22-52(51)57/h4-12,15-32,36,50,53H,3,13-14,33-35,37H2,1-2H3,(H,60,63)/t53-,56?/m0/s1
• InChIKey: FSYSUGCKPJUNPR-TVXYMJMNSA-N
• XLogP: 13.33
• TPSA: 122.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 18
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	895.50
LogP ≤ 5	13.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] (2S)-3-[4-[4-(4-azidobutoxy)-2-ethylphenyl]phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate?

The IUPAC name of [(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] (2S)-3-[4-[4-(4-azidobutoxy)-2-ethylphenyl]phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate (CID 176765651) is [(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] (2S)-3-[4-[4-(4-azidobutoxy)-2-ethylphenyl]phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate.

What is the SMILES notation for [(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] (2S)-3-[4-[4-(4-azidobutoxy)-2-ethylphenyl]phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate?

The canonical SMILES for [(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] (2S)-3-[4-[4-(4-azidobutoxy)-2-ethylphenyl]phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate is CCc1cc(OCCCCN=[N+]=[N-])ccc1-c1ccc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)OC(c2ccccc2)(c2ccc(C)cc2)c2ccccc2Cl)cc1.

What is the InChIKey of [(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] (2S)-3-[4-[4-(4-azidobutoxy)-2-ethylphenyl]phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate?

The InChIKey is FSYSUGCKPJUNPR-TVXYMJMNSA-N. The full InChI is InChI=1S/C56H51ClN4O5/c1-3-40-36-44(64-34-14-13-33-59-61-58)31-32-45(40)41-27-25-39(26-28-41)35-53(60-55(63)65-37-50-48-19-9-7-17-46(48)47-18-8-10-20-49(47)50)54(62)66-56(42-15-5-4-6-16-42,43-29-23-38(2)24-30-43)51-21-11-12-22-52(51)57/h4-12,15-32,36,50,53H,3,13-14,33-35,37H2,1-2H3,(H,60,63)/t53-,56?/m0/s1.

What are the key properties of [(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] (2S)-3-[4-[4-(4-azidobutoxy)-2-ethylphenyl]phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate?

[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] (2S)-3-[4-[4-(4-azidobutoxy)-2-ethylphenyl]phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate has a molecular weight of 895.50 g/mol, XLogP of 13.33, 18 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] (2S)-3-[4-[4-(4-azidobutoxy)-2-ethylphenyl]phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate is sourced from PubChem (CID 176765651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).