(2S,3R)-3-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1-tritylimidazol-4-yl)propanoyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid

C49H48N4O8 — CID 16663514

About (2S,3R)-3-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1-tritylimidazol-4-yl)propanoyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid

(2S,3R)-3-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1-tritylimidazol-4-yl)propanoyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid (PubChem CID 16663514) has the molecular formula C49H48N4O8 and a molecular weight of 820.94 g/mol. Its IUPAC name is (2S,3R)-3-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1-tritylimidazol-4-yl)propanoyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid.

Molecular Properties

• Compound Name: (2S,3R)-3-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1-tritylimidazol-4-yl)propanoyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
• PubChem CID: 16663514
• Molecular Formula: C49H48N4O8
• Molecular Weight: 820.94 g/mol
• Exact Mass: 820.35
• IUPAC Name: (2S,3R)-3-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1-tritylimidazol-4-yl)propanoyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
• SMILES: C[C@@H](OC(=O)[C@H](Cc1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1)NC(=O)OCC1c2ccccc2-c2ccccc21)[C@H](NC(=O)OC(C)(C)C)C(=O)O
• InChI: InChI=1S/C49H48N4O8/c1-32(43(44(54)55)52-47(58)61-48(2,3)4)60-45(56)42(51-46(57)59-30-41-39-26-16-14-24-37(39)38-25-15-17-27-40(38)41)28-36-29-53(31-50-36)49(33-18-8-5-9-19-33,34-20-10-6-11-21-34)35-22-12-7-13-23-35/h5-27,29,31-32,41-43H,28,30H2,1-4H3,(H,51,57)(H,52,58)(H,54,55)/t32-,42+,43+/m1/s1
• InChIKey: HCPDCTCPUTYOTF-NZQDFUIRSA-N
• XLogP: 8.08
• TPSA: 158.08 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	820.94
LogP ≤ 5	8.08
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1-tritylimidazol-4-yl)propanoyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid?

The IUPAC name of (2S,3R)-3-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1-tritylimidazol-4-yl)propanoyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid (CID 16663514) is (2S,3R)-3-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1-tritylimidazol-4-yl)propanoyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid.

What is the SMILES notation for (2S,3R)-3-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1-tritylimidazol-4-yl)propanoyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid?

The canonical SMILES for (2S,3R)-3-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1-tritylimidazol-4-yl)propanoyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid is C[C@@H](OC(=O)[C@H](Cc1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1)NC(=O)OCC1c2ccccc2-c2ccccc21)[C@H](NC(=O)OC(C)(C)C)C(=O)O.

What is the InChIKey of (2S,3R)-3-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1-tritylimidazol-4-yl)propanoyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid?

The InChIKey is HCPDCTCPUTYOTF-NZQDFUIRSA-N. The full InChI is InChI=1S/C49H48N4O8/c1-32(43(44(54)55)52-47(58)61-48(2,3)4)60-45(56)42(51-46(57)59-30-41-39-26-16-14-24-37(39)38-25-15-17-27-40(38)41)28-36-29-53(31-50-36)49(33-18-8-5-9-19-33,34-20-10-6-11-21-34)35-22-12-7-13-23-35/h5-27,29,31-32,41-43H,28,30H2,1-4H3,(H,51,57)(H,52,58)(H,54,55)/t32-,42+,43+/m1/s1.

What are the key properties of (2S,3R)-3-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1-tritylimidazol-4-yl)propanoyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid?

(2S,3R)-3-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1-tritylimidazol-4-yl)propanoyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid has a molecular weight of 820.94 g/mol, XLogP of 8.08, 14 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R)-3-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1-tritylimidazol-4-yl)propanoyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid is sourced from PubChem (CID 16663514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).