6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[2-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-5-oxo-5-(tritylamino)pentanoyl]amino]hexanoic acid

C58H70N6O10 — CID 174936293

About 6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[2-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-5-oxo-5-(tritylamino)pentanoyl]amino]hexanoic acid

6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[2-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-5-oxo-5-(tritylamino)pentanoyl]amino]hexanoic acid (PubChem CID 174936293) has the molecular formula C58H70N6O10 and a molecular weight of 1011.23 g/mol. Its IUPAC name is 6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[2-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-5-oxo-5-(tritylamino)pentanoyl]amino]hexanoic acid.

Molecular Properties

• Compound Name: 6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[2-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-5-oxo-5-(tritylamino)pentanoyl]amino]hexanoic acid
• PubChem CID: 174936293
• Molecular Formula: C58H70N6O10
• Molecular Weight: 1011.23 g/mol
• Exact Mass: 1010.52
• IUPAC Name: 6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[2-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-5-oxo-5-(tritylamino)pentanoyl]amino]hexanoic acid
• SMILES: CC(C)(C)OC(=O)NCCCCC(NC(=O)C(CCC(=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)C(Cc1ccccc1)NC(=O)C(Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)O
• InChI: InChI=1S/C58H70N6O10/c1-56(2,3)73-54(71)59-37-23-22-34-46(53(69)70)61-50(66)45(35-36-49(65)64-58(42-28-16-9-17-29-42,43-30-18-10-19-31-43)44-32-20-11-21-33-44)60-51(67)47(38-40-24-12-7-13-25-40)62-52(68)48(39-41-26-14-8-15-27-41)63-55(72)74-57(4,5)6/h7-21,24-33,45-48H,22-23,34-39H2,1-6H3,(H,59,71)(H,60,67)(H,61,66)(H,62,68)(H,63,72)(H,64,65)(H,69,70)
• InChIKey: HABFQRRNYHSPLO-UHFFFAOYSA-N
• XLogP: 7.49
• TPSA: 230.36 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 9
• Rotatable Bonds: 24
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1011.23
LogP ≤ 5	7.49
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[2-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-5-oxo-5-(tritylamino)pentanoyl]amino]hexanoic acid?

The IUPAC name of 6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[2-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-5-oxo-5-(tritylamino)pentanoyl]amino]hexanoic acid (CID 174936293) is 6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[2-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-5-oxo-5-(tritylamino)pentanoyl]amino]hexanoic acid.

What is the SMILES notation for 6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[2-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-5-oxo-5-(tritylamino)pentanoyl]amino]hexanoic acid?

The canonical SMILES for 6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[2-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-5-oxo-5-(tritylamino)pentanoyl]amino]hexanoic acid is CC(C)(C)OC(=O)NCCCCC(NC(=O)C(CCC(=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)C(Cc1ccccc1)NC(=O)C(Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)O.

What is the InChIKey of 6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[2-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-5-oxo-5-(tritylamino)pentanoyl]amino]hexanoic acid?

The InChIKey is HABFQRRNYHSPLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H70N6O10/c1-56(2,3)73-54(71)59-37-23-22-34-46(53(69)70)61-50(66)45(35-36-49(65)64-58(42-28-16-9-17-29-42,43-30-18-10-19-31-43)44-32-20-11-21-33-44)60-51(67)47(38-40-24-12-7-13-25-40)62-52(68)48(39-41-26-14-8-15-27-41)63-55(72)74-57(4,5)6/h7-21,24-33,45-48H,22-23,34-39H2,1-6H3,(H,59,71)(H,60,67)(H,61,66)(H,62,68)(H,63,72)(H,64,65)(H,69,70).

What are the key properties of 6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[2-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-5-oxo-5-(tritylamino)pentanoyl]amino]hexanoic acid?

6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[2-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-5-oxo-5-(tritylamino)pentanoyl]amino]hexanoic acid has a molecular weight of 1011.23 g/mol, XLogP of 7.49, 24 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[2-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-5-oxo-5-(tritylamino)pentanoyl]amino]hexanoic acid is sourced from PubChem (CID 174936293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).