benzyl N-[(2S)-1-[[(2S)-1-[[(E,4S)-1-(5-bromo-2,3-dihydroindol-1-yl)-1,7-dioxo-7-(tritylamino)hept-2-en-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate

C57H58BrN5O6 — CID 10796035

About benzyl N-[(2S)-1-[[(2S)-1-[[(E,4S)-1-(5-bromo-2,3-dihydroindol-1-yl)-1,7-dioxo-7-(tritylamino)hept-2-en-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate

benzyl N-[(2S)-1-[[(2S)-1-[[(E,4S)-1-(5-bromo-2,3-dihydroindol-1-yl)-1,7-dioxo-7-(tritylamino)hept-2-en-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate (PubChem CID 10796035) has the molecular formula C57H58BrN5O6 and a molecular weight of 989.02 g/mol. Its IUPAC name is benzyl N-[(2S)-1-[[(2S)-1-[[(E,4S)-1-(5-bromo-2,3-dihydroindol-1-yl)-1,7-dioxo-7-(tritylamino)hept-2-en-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[(2S)-1-[[(2S)-1-[[(E,4S)-1-(5-bromo-2,3-dihydroindol-1-yl)-1,7-dioxo-7-(tritylamino)hept-2-en-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
• PubChem CID: 10796035
• Molecular Formula: C57H58BrN5O6
• Molecular Weight: 989.02 g/mol
• Exact Mass: 987.36
• IUPAC Name: benzyl N-[(2S)-1-[[(2S)-1-[[(E,4S)-1-(5-bromo-2,3-dihydroindol-1-yl)-1,7-dioxo-7-(tritylamino)hept-2-en-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
• SMILES: CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](/C=C/C(=O)N1CCc2cc(Br)ccc21)CCC(=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C57H58BrN5O6/c1-40(2)36-49(61-56(68)69-39-42-20-10-4-11-21-42)55(67)60-50(37-41-18-8-3-9-19-41)54(66)59-48(30-33-53(65)63-35-34-43-38-47(58)28-31-51(43)63)29-32-52(64)62-57(44-22-12-5-13-23-44,45-24-14-6-15-25-45)46-26-16-7-17-27-46/h3-28,30-31,33,38,40,48-50H,29,32,34-37,39H2,1-2H3,(H,59,66)(H,60,67)(H,61,68)(H,62,64)/b33-30+/t48-,49-,50-/m0/s1
• InChIKey: ZLQRTEGAIFAORX-UHOIQWLTSA-N
• XLogP: 9.34
• TPSA: 145.94 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 20
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	989.02
LogP ≤ 5	9.34
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1-[[(2S)-1-[[(E,4S)-1-(5-bromo-2,3-dihydroindol-1-yl)-1,7-dioxo-7-(tritylamino)hept-2-en-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?

The IUPAC name of benzyl N-[(2S)-1-[[(2S)-1-[[(E,4S)-1-(5-bromo-2,3-dihydroindol-1-yl)-1,7-dioxo-7-(tritylamino)hept-2-en-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate (CID 10796035) is benzyl N-[(2S)-1-[[(2S)-1-[[(E,4S)-1-(5-bromo-2,3-dihydroindol-1-yl)-1,7-dioxo-7-(tritylamino)hept-2-en-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate.

What is the SMILES notation for benzyl N-[(2S)-1-[[(2S)-1-[[(E,4S)-1-(5-bromo-2,3-dihydroindol-1-yl)-1,7-dioxo-7-(tritylamino)hept-2-en-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?

The canonical SMILES for benzyl N-[(2S)-1-[[(2S)-1-[[(E,4S)-1-(5-bromo-2,3-dihydroindol-1-yl)-1,7-dioxo-7-(tritylamino)hept-2-en-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate is CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](/C=C/C(=O)N1CCc2cc(Br)ccc21)CCC(=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1.

What is the InChIKey of benzyl N-[(2S)-1-[[(2S)-1-[[(E,4S)-1-(5-bromo-2,3-dihydroindol-1-yl)-1,7-dioxo-7-(tritylamino)hept-2-en-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?

The InChIKey is ZLQRTEGAIFAORX-UHOIQWLTSA-N. The full InChI is InChI=1S/C57H58BrN5O6/c1-40(2)36-49(61-56(68)69-39-42-20-10-4-11-21-42)55(67)60-50(37-41-18-8-3-9-19-41)54(66)59-48(30-33-53(65)63-35-34-43-38-47(58)28-31-51(43)63)29-32-52(64)62-57(44-22-12-5-13-23-44,45-24-14-6-15-25-45)46-26-16-7-17-27-46/h3-28,30-31,33,38,40,48-50H,29,32,34-37,39H2,1-2H3,(H,59,66)(H,60,67)(H,61,68)(H,62,64)/b33-30+/t48-,49-,50-/m0/s1.

What are the key properties of benzyl N-[(2S)-1-[[(2S)-1-[[(E,4S)-1-(5-bromo-2,3-dihydroindol-1-yl)-1,7-dioxo-7-(tritylamino)hept-2-en-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?

benzyl N-[(2S)-1-[[(2S)-1-[[(E,4S)-1-(5-bromo-2,3-dihydroindol-1-yl)-1,7-dioxo-7-(tritylamino)hept-2-en-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate has a molecular weight of 989.02 g/mol, XLogP of 9.34, 20 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[(2S)-1-[[(2S)-1-[[(E,4S)-1-(5-bromo-2,3-dihydroindol-1-yl)-1,7-dioxo-7-(tritylamino)hept-2-en-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 10796035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).