(2S)-N-[(2S)-1-[[(2S)-1-[(2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]oxiran-2-yl]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-methyl-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]-4-phenylbutanoyl]amino]pentanamide

C56H75N5O8Si — CID 155546808

About (2S)-N-[(2S)-1-[[(2S)-1-[(2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]oxiran-2-yl]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-methyl-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]-4-phenylbutanoyl]amino]pentanamide

(2S)-N-[(2S)-1-[[(2S)-1-[(2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]oxiran-2-yl]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-methyl-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]-4-phenylbutanoyl]amino]pentanamide (PubChem CID 155546808) has the molecular formula C56H75N5O8Si and a molecular weight of 974.33 g/mol. Its IUPAC name is (2S)-N-[(2S)-1-[[(2S)-1-[(2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]oxiran-2-yl]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-methyl-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]-4-phenylbutanoyl]amino]pentanamide.

Molecular Properties

• Compound Name: (2S)-N-[(2S)-1-[[(2S)-1-[(2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]oxiran-2-yl]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-methyl-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]-4-phenylbutanoyl]amino]pentanamide
• PubChem CID: 155546808
• Molecular Formula: C56H75N5O8Si
• Molecular Weight: 974.33 g/mol
• Exact Mass: 973.54
• IUPAC Name: (2S)-N-[(2S)-1-[[(2S)-1-[(2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]oxiran-2-yl]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-methyl-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]-4-phenylbutanoyl]amino]pentanamide
• SMILES: CC(C)C[C@H](NC(=O)[C@H](CCc1ccccc1)NC(=O)CN1CCOCC1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)[C@@]1(CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)CO1
• InChI: InChI=1S/C56H75N5O8Si/c1-40(2)34-47(51(63)56(38-68-56)39-69-70(55(5,6)7,44-24-16-10-17-25-44)45-26-18-11-19-27-45)58-54(66)49(36-43-22-14-9-15-23-43)60-53(65)48(35-41(3)4)59-52(64)46(29-28-42-20-12-8-13-21-42)57-50(62)37-61-30-32-67-33-31-61/h8-27,40-41,46-49H,28-39H2,1-7H3,(H,57,62)(H,58,66)(H,59,64)(H,60,65)/t46-,47-,48-,49-,56-/m0/s1
• InChIKey: HOSSAEKKJNDWLK-LKPKVSIJSA-N
• XLogP: 5.14
• TPSA: 167.70 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 25
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	974.33
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-1-[[(2S)-1-[(2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]oxiran-2-yl]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-methyl-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]-4-phenylbutanoyl]amino]pentanamide?

The IUPAC name of (2S)-N-[(2S)-1-[[(2S)-1-[(2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]oxiran-2-yl]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-methyl-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]-4-phenylbutanoyl]amino]pentanamide (CID 155546808) is (2S)-N-[(2S)-1-[[(2S)-1-[(2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]oxiran-2-yl]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-methyl-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]-4-phenylbutanoyl]amino]pentanamide.

What is the SMILES notation for (2S)-N-[(2S)-1-[[(2S)-1-[(2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]oxiran-2-yl]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-methyl-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]-4-phenylbutanoyl]amino]pentanamide?

The canonical SMILES for (2S)-N-[(2S)-1-[[(2S)-1-[(2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]oxiran-2-yl]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-methyl-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]-4-phenylbutanoyl]amino]pentanamide is CC(C)C[C@H](NC(=O)[C@H](CCc1ccccc1)NC(=O)CN1CCOCC1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)[C@@]1(CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)CO1.

What is the InChIKey of (2S)-N-[(2S)-1-[[(2S)-1-[(2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]oxiran-2-yl]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-methyl-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]-4-phenylbutanoyl]amino]pentanamide?

The InChIKey is HOSSAEKKJNDWLK-LKPKVSIJSA-N. The full InChI is InChI=1S/C56H75N5O8Si/c1-40(2)34-47(51(63)56(38-68-56)39-69-70(55(5,6)7,44-24-16-10-17-25-44)45-26-18-11-19-27-45)58-54(66)49(36-43-22-14-9-15-23-43)60-53(65)48(35-41(3)4)59-52(64)46(29-28-42-20-12-8-13-21-42)57-50(62)37-61-30-32-67-33-31-61/h8-27,40-41,46-49H,28-39H2,1-7H3,(H,57,62)(H,58,66)(H,59,64)(H,60,65)/t46-,47-,48-,49-,56-/m0/s1.

What are the key properties of (2S)-N-[(2S)-1-[[(2S)-1-[(2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]oxiran-2-yl]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-methyl-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]-4-phenylbutanoyl]amino]pentanamide?

(2S)-N-[(2S)-1-[[(2S)-1-[(2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]oxiran-2-yl]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-methyl-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]-4-phenylbutanoyl]amino]pentanamide has a molecular weight of 974.33 g/mol, XLogP of 5.14, 25 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(2S)-1-[[(2S)-1-[(2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]oxiran-2-yl]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-methyl-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]-4-phenylbutanoyl]amino]pentanamide is sourced from PubChem (CID 155546808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).