(2S)-2-[[(2S)-1-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1-tritylimidazol-4-yl)propanoyl]amino]propan-2-yl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoic acid

C56H57N5O6 — CID 101241931

About (2S)-2-[[(2S)-1-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1-tritylimidazol-4-yl)propanoyl]amino]propan-2-yl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoic acid

(2S)-2-[[(2S)-1-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1-tritylimidazol-4-yl)propanoyl]amino]propan-2-yl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoic acid (PubChem CID 101241931) has the molecular formula C56H57N5O6 and a molecular weight of 896.10 g/mol. Its IUPAC name is (2S)-2-[[(2S)-1-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1-tritylimidazol-4-yl)propanoyl]amino]propan-2-yl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-1-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1-tritylimidazol-4-yl)propanoyl]amino]propan-2-yl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoic acid
• PubChem CID: 101241931
• Molecular Formula: C56H57N5O6
• Molecular Weight: 896.10 g/mol
• Exact Mass: 895.43
• IUPAC Name: (2S)-2-[[(2S)-1-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1-tritylimidazol-4-yl)propanoyl]amino]propan-2-yl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoic acid
• SMILES: C[C@@H](CNC(=O)[C@H](Cc1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1)NC(=O)OCC1c2ccccc2-c2ccccc21)N[C@@H](Cc1ccc(OC(C)(C)C)cc1)C(=O)O
• InChI: InChI=1S/C56H57N5O6/c1-38(59-51(53(63)64)32-39-28-30-44(31-29-39)67-55(2,3)4)34-57-52(62)50(60-54(65)66-36-49-47-26-16-14-24-45(47)46-25-15-17-27-48(46)49)33-43-35-61(37-58-43)56(40-18-8-5-9-19-40,41-20-10-6-11-21-41)42-22-12-7-13-23-42/h5-31,35,37-38,49-51,59H,32-34,36H2,1-4H3,(H,57,62)(H,60,65)(H,63,64)/t38-,50-,51-/m0/s1
• InChIKey: TUBYIPMPBKBXGS-FZUVSSSTSA-N
• XLogP: 9.14
• TPSA: 143.81 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 18
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	896.10
LogP ≤ 5	9.14
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-1-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1-tritylimidazol-4-yl)propanoyl]amino]propan-2-yl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoic acid?

The IUPAC name of (2S)-2-[[(2S)-1-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1-tritylimidazol-4-yl)propanoyl]amino]propan-2-yl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoic acid (CID 101241931) is (2S)-2-[[(2S)-1-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1-tritylimidazol-4-yl)propanoyl]amino]propan-2-yl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoic acid.

What is the SMILES notation for (2S)-2-[[(2S)-1-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1-tritylimidazol-4-yl)propanoyl]amino]propan-2-yl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoic acid?

The canonical SMILES for (2S)-2-[[(2S)-1-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1-tritylimidazol-4-yl)propanoyl]amino]propan-2-yl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoic acid is C[C@@H](CNC(=O)[C@H](Cc1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1)NC(=O)OCC1c2ccccc2-c2ccccc21)N[C@@H](Cc1ccc(OC(C)(C)C)cc1)C(=O)O.

What is the InChIKey of (2S)-2-[[(2S)-1-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1-tritylimidazol-4-yl)propanoyl]amino]propan-2-yl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoic acid?

The InChIKey is TUBYIPMPBKBXGS-FZUVSSSTSA-N. The full InChI is InChI=1S/C56H57N5O6/c1-38(59-51(53(63)64)32-39-28-30-44(31-29-39)67-55(2,3)4)34-57-52(62)50(60-54(65)66-36-49-47-26-16-14-24-45(47)46-25-15-17-27-48(46)49)33-43-35-61(37-58-43)56(40-18-8-5-9-19-40,41-20-10-6-11-21-41)42-22-12-7-13-23-42/h5-31,35,37-38,49-51,59H,32-34,36H2,1-4H3,(H,57,62)(H,60,65)(H,63,64)/t38-,50-,51-/m0/s1.

What are the key properties of (2S)-2-[[(2S)-1-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1-tritylimidazol-4-yl)propanoyl]amino]propan-2-yl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoic acid?

(2S)-2-[[(2S)-1-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1-tritylimidazol-4-yl)propanoyl]amino]propan-2-yl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoic acid has a molecular weight of 896.10 g/mol, XLogP of 9.14, 18 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-1-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1-tritylimidazol-4-yl)propanoyl]amino]propan-2-yl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoic acid is sourced from PubChem (CID 101241931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).