[4-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]-6-(tritylamino)hexanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate

C63H57N5O9 — CID 135393462

About [4-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]-6-(tritylamino)hexanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate

[4-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]-6-(tritylamino)hexanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate (PubChem CID 135393462) has the molecular formula C63H57N5O9 and a molecular weight of 1028.18 g/mol. Its IUPAC name is [4-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]-6-(tritylamino)hexanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate.

Molecular Properties

• Compound Name: [4-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]-6-(tritylamino)hexanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate
• PubChem CID: 135393462
• Molecular Formula: C63H57N5O9
• Molecular Weight: 1028.18 g/mol
• Exact Mass: 1027.42
• IUPAC Name: [4-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]-6-(tritylamino)hexanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate
• SMILES: O=C(N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCNC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)Nc1ccc(COC(=O)Oc2ccc([N+](=O)[O-])cc2)cc1)OCC1c2ccccc2-c2ccccc21
• InChI: InChI=1S/C63H57N5O9/c69-59(65-49-34-32-45(33-35-49)42-76-62(72)77-51-38-36-50(37-39-51)68(73)74)57(31-17-18-40-64-63(46-21-7-2-8-22-46,47-23-9-3-10-24-47)48-25-11-4-12-26-48)66-60(70)58(41-44-19-5-1-6-20-44)67-61(71)75-43-56-54-29-15-13-27-52(54)53-28-14-16-30-55(53)56/h1-16,19-30,32-39,56-58,64H,17-18,31,40-43H2,(H,65,69)(H,66,70)(H,67,71)/t57-,58-/m0/s1
• InChIKey: BACWIDRMGLDCKA-YQOHNZFASA-N
• XLogP: 11.64
• TPSA: 187.23 Ų
• H-Bond Donors: 4
• 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	11.64
H-Bond Donors ≤ 5	4
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-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]-6-(tritylamino)hexanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate?

The IUPAC name of [4-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]-6-(tritylamino)hexanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate (CID 135393462) is [4-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]-6-(tritylamino)hexanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate.

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

The canonical SMILES for [4-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]-6-(tritylamino)hexanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate is O=C(N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCNC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)Nc1ccc(COC(=O)Oc2ccc([N+](=O)[O-])cc2)cc1)OCC1c2ccccc2-c2ccccc21.

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

The InChIKey is BACWIDRMGLDCKA-YQOHNZFASA-N. The full InChI is InChI=1S/C63H57N5O9/c69-59(65-49-34-32-45(33-35-49)42-76-62(72)77-51-38-36-50(37-39-51)68(73)74)57(31-17-18-40-64-63(46-21-7-2-8-22-46,47-23-9-3-10-24-47)48-25-11-4-12-26-48)66-60(70)58(41-44-19-5-1-6-20-44)67-61(71)75-43-56-54-29-15-13-27-52(54)53-28-14-16-30-55(53)56/h1-16,19-30,32-39,56-58,64H,17-18,31,40-43H2,(H,65,69)(H,66,70)(H,67,71)/t57-,58-/m0/s1.

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

[4-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]-6-(tritylamino)hexanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate has a molecular weight of 1028.18 g/mol, XLogP of 11.64, 22 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]-6-(tritylamino)hexanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate is sourced from PubChem (CID 135393462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).