[4-[[1-amino-1-oxo-6-(tritylamino)hexan-2-yl]-[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate

C63H57N5O9 — CID 154734210

About [4-[[1-amino-1-oxo-6-(tritylamino)hexan-2-yl]-[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate

[4-[[1-amino-1-oxo-6-(tritylamino)hexan-2-yl]-[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate (PubChem CID 154734210) has the molecular formula C63H57N5O9 and a molecular weight of 1028.18 g/mol. Its IUPAC name is [4-[[1-amino-1-oxo-6-(tritylamino)hexan-2-yl]-[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate.

Molecular Properties

• Compound Name: [4-[[1-amino-1-oxo-6-(tritylamino)hexan-2-yl]-[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate
• PubChem CID: 154734210
• Molecular Formula: C63H57N5O9
• Molecular Weight: 1028.18 g/mol
• Exact Mass: 1027.42
• IUPAC Name: [4-[[1-amino-1-oxo-6-(tritylamino)hexan-2-yl]-[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate
• SMILES: NC(=O)C(CCCCNC(c1ccccc1)(c1ccccc1)c1ccccc1)N(C(=O)C(Cc1ccccc1)NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(COC(=O)Oc2ccc([N+](=O)[O-])cc2)cc1
• InChI: InChI=1S/C63H57N5O9/c64-59(69)58(31-17-18-40-65-63(46-21-7-2-8-22-46,47-23-9-3-10-24-47)48-25-11-4-12-26-48)67(49-34-32-45(33-35-49)42-76-62(72)77-51-38-36-50(37-39-51)68(73)74)60(70)57(41-44-19-5-1-6-20-44)66-61(71)75-43-56-54-29-15-13-27-52(54)53-28-14-16-30-55(53)56/h1-16,19-30,32-39,56-58,65H,17-18,31,40-43H2,(H2,64,69)(H,66,71)
• InChIKey: LOGURWMJSNXIEZ-UHFFFAOYSA-N
• XLogP: 11.40
• TPSA: 192.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 22
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1028.18
LogP ≤ 5	11.40
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[[1-amino-1-oxo-6-(tritylamino)hexan-2-yl]-[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate?

The IUPAC name of [4-[[1-amino-1-oxo-6-(tritylamino)hexan-2-yl]-[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate (CID 154734210) is [4-[[1-amino-1-oxo-6-(tritylamino)hexan-2-yl]-[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate.

What is the SMILES notation for [4-[[1-amino-1-oxo-6-(tritylamino)hexan-2-yl]-[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate?

The canonical SMILES for [4-[[1-amino-1-oxo-6-(tritylamino)hexan-2-yl]-[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate is NC(=O)C(CCCCNC(c1ccccc1)(c1ccccc1)c1ccccc1)N(C(=O)C(Cc1ccccc1)NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(COC(=O)Oc2ccc([N+](=O)[O-])cc2)cc1.

What is the InChIKey of [4-[[1-amino-1-oxo-6-(tritylamino)hexan-2-yl]-[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate?

The InChIKey is LOGURWMJSNXIEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H57N5O9/c64-59(69)58(31-17-18-40-65-63(46-21-7-2-8-22-46,47-23-9-3-10-24-47)48-25-11-4-12-26-48)67(49-34-32-45(33-35-49)42-76-62(72)77-51-38-36-50(37-39-51)68(73)74)60(70)57(41-44-19-5-1-6-20-44)66-61(71)75-43-56-54-29-15-13-27-52(54)53-28-14-16-30-55(53)56/h1-16,19-30,32-39,56-58,65H,17-18,31,40-43H2,(H2,64,69)(H,66,71).

What are the key properties of [4-[[1-amino-1-oxo-6-(tritylamino)hexan-2-yl]-[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate?

[4-[[1-amino-1-oxo-6-(tritylamino)hexan-2-yl]-[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate has a molecular weight of 1028.18 g/mol, XLogP of 11.40, 22 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[1-amino-1-oxo-6-(tritylamino)hexan-2-yl]-[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate is sourced from PubChem (CID 154734210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).