benzyl 5-[[3-[(4-chlorophenyl)methylsulfanyl]-1-[[(1R)-2-ethoxy-2-oxo-1-phenylethyl]amino]-1-oxopropan-2-yl]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoate

C47H46ClN3O8S — CID 10056383

About benzyl 5-[[3-[(4-chlorophenyl)methylsulfanyl]-1-[[(1R)-2-ethoxy-2-oxo-1-phenylethyl]amino]-1-oxopropan-2-yl]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoate

benzyl 5-[[3-[(4-chlorophenyl)methylsulfanyl]-1-[[(1R)-2-ethoxy-2-oxo-1-phenylethyl]amino]-1-oxopropan-2-yl]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoate (PubChem CID 10056383) has the molecular formula C47H46ClN3O8S and a molecular weight of 848.42 g/mol. Its IUPAC name is benzyl 5-[[3-[(4-chlorophenyl)methylsulfanyl]-1-[[(1R)-2-ethoxy-2-oxo-1-phenylethyl]amino]-1-oxopropan-2-yl]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoate.

Molecular Properties

• Compound Name: benzyl 5-[[3-[(4-chlorophenyl)methylsulfanyl]-1-[[(1R)-2-ethoxy-2-oxo-1-phenylethyl]amino]-1-oxopropan-2-yl]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoate
• PubChem CID: 10056383
• Molecular Formula: C47H46ClN3O8S
• Molecular Weight: 848.42 g/mol
• Exact Mass: 847.27
• IUPAC Name: benzyl 5-[[3-[(4-chlorophenyl)methylsulfanyl]-1-[[(1R)-2-ethoxy-2-oxo-1-phenylethyl]amino]-1-oxopropan-2-yl]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoate
• SMILES: CCOC(=O)[C@H](NC(=O)C(CSCc1ccc(Cl)cc1)NC(=O)CCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)OCc1ccccc1)c1ccccc1
• InChI: InChI=1S/C47H46ClN3O8S/c1-2-57-46(55)43(33-15-7-4-8-16-33)51-44(53)41(30-60-29-32-21-23-34(48)24-22-32)49-42(52)26-25-40(45(54)58-27-31-13-5-3-6-14-31)50-47(56)59-28-39-37-19-11-9-17-35(37)36-18-10-12-20-38(36)39/h3-24,39-41,43H,2,25-30H2,1H3,(H,49,52)(H,50,56)(H,51,53)/t40?,41?,43-/m1/s1
• InChIKey: XBRMCBDOLJFEHG-FBPCSBELSA-N
• XLogP: 7.91
• TPSA: 149.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 19
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	848.42
LogP ≤ 5	7.91
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl 5-[[3-[(4-chlorophenyl)methylsulfanyl]-1-[[(1R)-2-ethoxy-2-oxo-1-phenylethyl]amino]-1-oxopropan-2-yl]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoate?

The IUPAC name of benzyl 5-[[3-[(4-chlorophenyl)methylsulfanyl]-1-[[(1R)-2-ethoxy-2-oxo-1-phenylethyl]amino]-1-oxopropan-2-yl]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoate (CID 10056383) is benzyl 5-[[3-[(4-chlorophenyl)methylsulfanyl]-1-[[(1R)-2-ethoxy-2-oxo-1-phenylethyl]amino]-1-oxopropan-2-yl]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoate.

What is the SMILES notation for benzyl 5-[[3-[(4-chlorophenyl)methylsulfanyl]-1-[[(1R)-2-ethoxy-2-oxo-1-phenylethyl]amino]-1-oxopropan-2-yl]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoate?

The canonical SMILES for benzyl 5-[[3-[(4-chlorophenyl)methylsulfanyl]-1-[[(1R)-2-ethoxy-2-oxo-1-phenylethyl]amino]-1-oxopropan-2-yl]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoate is CCOC(=O)[C@H](NC(=O)C(CSCc1ccc(Cl)cc1)NC(=O)CCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)OCc1ccccc1)c1ccccc1.

What is the InChIKey of benzyl 5-[[3-[(4-chlorophenyl)methylsulfanyl]-1-[[(1R)-2-ethoxy-2-oxo-1-phenylethyl]amino]-1-oxopropan-2-yl]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoate?

The InChIKey is XBRMCBDOLJFEHG-FBPCSBELSA-N. The full InChI is InChI=1S/C47H46ClN3O8S/c1-2-57-46(55)43(33-15-7-4-8-16-33)51-44(53)41(30-60-29-32-21-23-34(48)24-22-32)49-42(52)26-25-40(45(54)58-27-31-13-5-3-6-14-31)50-47(56)59-28-39-37-19-11-9-17-35(37)36-18-10-12-20-38(36)39/h3-24,39-41,43H,2,25-30H2,1H3,(H,49,52)(H,50,56)(H,51,53)/t40?,41?,43-/m1/s1.

What are the key properties of benzyl 5-[[3-[(4-chlorophenyl)methylsulfanyl]-1-[[(1R)-2-ethoxy-2-oxo-1-phenylethyl]amino]-1-oxopropan-2-yl]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoate?

benzyl 5-[[3-[(4-chlorophenyl)methylsulfanyl]-1-[[(1R)-2-ethoxy-2-oxo-1-phenylethyl]amino]-1-oxopropan-2-yl]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoate has a molecular weight of 848.42 g/mol, XLogP of 7.91, 19 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 5-[[3-[(4-chlorophenyl)methylsulfanyl]-1-[[(1R)-2-ethoxy-2-oxo-1-phenylethyl]amino]-1-oxopropan-2-yl]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoate is sourced from PubChem (CID 10056383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).