[ditert-butyl(2-methylpropyl)silyl] (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-benzylbutanoyl]-methylamino]-3-phenylpropanoyl]-methylamino]-3-phenylpropanoyl]-methylamino]-3-phenylpropanoate

C53H73N3O5Si — CID 158119415

IUPAC[ditert-butyl(2-methylpropyl)silyl] (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-benzylbutanoyl]-methylamino]-3-phenylpropanoyl]-methylamino]-3-phenylpropanoyl]-methylamino]-3-phenylpropanoate
SMILESCC[C@@H](Cc1ccccc1)C(=O)N(C)[C@@H](Cc1ccccc1)C(=O)N(C)[C@@H](Cc1ccccc1)C(=O)N(C)[C@@H](Cc1ccccc1)C(=O)O[Si](CC(C)C)(C(C)(C)C)C(C)(C)C
InChIInChI=1S/C53H73N3O5Si/c1-13-44(34-40-26-18-14-19-27-40)48(57)54(10)45(35-41-28-20-15-21-29-41)49(58)55(11)46(36-42-30-22-16-23-31-42)50(59)56(12)47(37-43-32-24-17-25-33-43)51(60)61-62(38-39(2)3,52(4,5)6)53(7,8)9/h14-33,39,44-47H,13,34-38H2,1-12H3/t44-,45-,46-,47-/m0/s1
InChIKeyZGDYNNWLGRHZMY-GBGBWPTHSA-N
MW860.27 g/mol
LogP10.21
Rot. Bonds19

About [ditert-butyl(2-methylpropyl)silyl] (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-benzylbutanoyl]-methylamino]-3-phenylpropanoyl]-methylamino]-3-phenylpropanoyl]-methylamino]-3-phenylpropanoate

[ditert-butyl(2-methylpropyl)silyl] (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-benzylbutanoyl]-methylamino]-3-phenylpropanoyl]-methylamino]-3-phenylpropanoyl]-methylamino]-3-phenylpropanoate (PubChem CID 158119415) has the molecular formula C53H73N3O5Si and a molecular weight of 860.27 g/mol. Its IUPAC name is [ditert-butyl(2-methylpropyl)silyl] (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-benzylbutanoyl]-methylamino]-3-phenylpropanoyl]-methylamino]-3-phenylpropanoyl]-methylamino]-3-phenylpropanoate.

Molecular Properties

Compound Name[ditert-butyl(2-methylpropyl)silyl] (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-benzylbutanoyl]-methylamino]-3-phenylpropanoyl]-methylamino]-3-phenylpropanoyl]-methylamino]-3-phenylpropanoate
PubChem CID158119415
Molecular FormulaC53H73N3O5Si
Molecular Weight860.27 g/mol
Exact Mass859.53
IUPAC Name[ditert-butyl(2-methylpropyl)silyl] (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-benzylbutanoyl]-methylamino]-3-phenylpropanoyl]-methylamino]-3-phenylpropanoyl]-methylamino]-3-phenylpropanoate
SMILESCC[C@@H](Cc1ccccc1)C(=O)N(C)[C@@H](Cc1ccccc1)C(=O)N(C)[C@@H](Cc1ccccc1)C(=O)N(C)[C@@H](Cc1ccccc1)C(=O)O[Si](CC(C)C)(C(C)(C)C)C(C)(C)C
InChIInChI=1S/C53H73N3O5Si/c1-13-44(34-40-26-18-14-19-27-40)48(57)54(10)45(35-41-28-20-15-21-29-41)49(58)55(11)46(36-42-30-22-16-23-31-42)50(59)56(12)47(37-43-32-24-17-25-33-43)51(60)61-62(38-39(2)3,52(4,5)6)53(7,8)9/h14-33,39,44-47H,13,34-38H2,1-12H3/t44-,45-,46-,47-/m0/s1
InChIKeyZGDYNNWLGRHZMY-GBGBWPTHSA-N
XLogP10.21
TPSA87.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500860.27
LogP ≤ 510.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [ditert-butyl(2-methylpropyl)silyl] (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-benzylbutanoyl]-methylamino]-3-phenylpropanoyl]-methylamino]-3-phenylpropanoyl]-methylamino]-3-phenylpropanoate?
The IUPAC name of [ditert-butyl(2-methylpropyl)silyl] (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-benzylbutanoyl]-methylamino]-3-phenylpropanoyl]-methylamino]-3-phenylpropanoyl]-methylamino]-3-phenylpropanoate (CID 158119415) is [ditert-butyl(2-methylpropyl)silyl] (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-benzylbutanoyl]-methylamino]-3-phenylpropanoyl]-methylamino]-3-phenylpropanoyl]-methylamino]-3-phenylpropanoate.
What is the SMILES notation for [ditert-butyl(2-methylpropyl)silyl] (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-benzylbutanoyl]-methylamino]-3-phenylpropanoyl]-methylamino]-3-phenylpropanoyl]-methylamino]-3-phenylpropanoate?
The canonical SMILES for [ditert-butyl(2-methylpropyl)silyl] (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-benzylbutanoyl]-methylamino]-3-phenylpropanoyl]-methylamino]-3-phenylpropanoyl]-methylamino]-3-phenylpropanoate is CC[C@@H](Cc1ccccc1)C(=O)N(C)[C@@H](Cc1ccccc1)C(=O)N(C)[C@@H](Cc1ccccc1)C(=O)N(C)[C@@H](Cc1ccccc1)C(=O)O[Si](CC(C)C)(C(C)(C)C)C(C)(C)C.
What is the InChIKey of [ditert-butyl(2-methylpropyl)silyl] (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-benzylbutanoyl]-methylamino]-3-phenylpropanoyl]-methylamino]-3-phenylpropanoyl]-methylamino]-3-phenylpropanoate?
The InChIKey is ZGDYNNWLGRHZMY-GBGBWPTHSA-N. The full InChI is InChI=1S/C53H73N3O5Si/c1-13-44(34-40-26-18-14-19-27-40)48(57)54(10)45(35-41-28-20-15-21-29-41)49(58)55(11)46(36-42-30-22-16-23-31-42)50(59)56(12)47(37-43-32-24-17-25-33-43)51(60)61-62(38-39(2)3,52(4,5)6)53(7,8)9/h14-33,39,44-47H,13,34-38H2,1-12H3/t44-,45-,46-,47-/m0/s1.
What are the key properties of [ditert-butyl(2-methylpropyl)silyl] (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-benzylbutanoyl]-methylamino]-3-phenylpropanoyl]-methylamino]-3-phenylpropanoyl]-methylamino]-3-phenylpropanoate?
[ditert-butyl(2-methylpropyl)silyl] (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-benzylbutanoyl]-methylamino]-3-phenylpropanoyl]-methylamino]-3-phenylpropanoyl]-methylamino]-3-phenylpropanoate has a molecular weight of 860.27 g/mol, XLogP of 10.21, 19 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [ditert-butyl(2-methylpropyl)silyl] (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-benzylbutanoyl]-methylamino]-3-phenylpropanoyl]-methylamino]-3-phenylpropanoyl]-methylamino]-3-phenylpropanoate is sourced from PubChem (CID 158119415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).