benzyl (3S)-3-[[(2S)-2-[[(2S)-3-methyl-2-[methyl-[(2S)-4-methyl-2-[methyl-[2-[[(2S)-2-[methyl-[(2S,3R)-2-[[(2S)-4-methyl-2-[methyl-[(2S)-3-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]butanoyl]amino]pentanoyl]amino]-3-trityloxybutanoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]pentanoyl]amino]butanoyl]amino]-3-phenylpropanoyl]amino]-4-[methyl-[(2S)-1-oxo-1-[[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl]amino]-3-phenylpropan-2-yl]amino]-4-oxobutanoate

C106H141N13O17 — CID 140668898

About benzyl (3S)-3-[[(2S)-2-[[(2S)-3-methyl-2-[methyl-[(2S)-4-methyl-2-[methyl-[2-[[(2S)-2-[methyl-[(2S,3R)-2-[[(2S)-4-methyl-2-[methyl-[(2S)-3-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]butanoyl]amino]pentanoyl]amino]-3-trityloxybutanoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]pentanoyl]amino]butanoyl]amino]-3-phenylpropanoyl]amino]-4-[methyl-[(2S)-1-oxo-1-[[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl]amino]-3-phenylpropan-2-yl]amino]-4-oxobutanoate

benzyl (3S)-3-[[(2S)-2-[[(2S)-3-methyl-2-[methyl-[(2S)-4-methyl-2-[methyl-[2-[[(2S)-2-[methyl-[(2S,3R)-2-[[(2S)-4-methyl-2-[methyl-[(2S)-3-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]butanoyl]amino]pentanoyl]amino]-3-trityloxybutanoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]pentanoyl]amino]butanoyl]amino]-3-phenylpropanoyl]amino]-4-[methyl-[(2S)-1-oxo-1-[[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl]amino]-3-phenylpropan-2-yl]amino]-4-oxobutanoate (PubChem CID 140668898) has the molecular formula C106H141N13O17 and a molecular weight of 1869.37 g/mol. Its IUPAC name is benzyl (3S)-3-[[(2S)-2-[[(2S)-3-methyl-2-[methyl-[(2S)-4-methyl-2-[methyl-[2-[[(2S)-2-[methyl-[(2S,3R)-2-[[(2S)-4-methyl-2-[methyl-[(2S)-3-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]butanoyl]amino]pentanoyl]amino]-3-trityloxybutanoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]pentanoyl]amino]butanoyl]amino]-3-phenylpropanoyl]amino]-4-[methyl-[(2S)-1-oxo-1-[[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl]amino]-3-phenylpropan-2-yl]amino]-4-oxobutanoate.

Molecular Properties

• Compound Name: benzyl (3S)-3-[[(2S)-2-[[(2S)-3-methyl-2-[methyl-[(2S)-4-methyl-2-[methyl-[2-[[(2S)-2-[methyl-[(2S,3R)-2-[[(2S)-4-methyl-2-[methyl-[(2S)-3-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]butanoyl]amino]pentanoyl]amino]-3-trityloxybutanoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]pentanoyl]amino]butanoyl]amino]-3-phenylpropanoyl]amino]-4-[methyl-[(2S)-1-oxo-1-[[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl]amino]-3-phenylpropan-2-yl]amino]-4-oxobutanoate
• PubChem CID: 140668898
• Molecular Formula: C106H141N13O17
• Molecular Weight: 1869.37 g/mol
• Exact Mass: 1868.06
• IUPAC Name: benzyl (3S)-3-[[(2S)-2-[[(2S)-3-methyl-2-[methyl-[(2S)-4-methyl-2-[methyl-[2-[[(2S)-2-[methyl-[(2S,3R)-2-[[(2S)-4-methyl-2-[methyl-[(2S)-3-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]butanoyl]amino]pentanoyl]amino]-3-trityloxybutanoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]pentanoyl]amino]butanoyl]amino]-3-phenylpropanoyl]amino]-4-[methyl-[(2S)-1-oxo-1-[[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl]amino]-3-phenylpropan-2-yl]amino]-4-oxobutanoate
• SMILES: CC(C)C[C@@H](C(=O)N(C)[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(=O)OCc1ccccc1)C(=O)N(C)[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)N1CCCCC1)C(C)C)N(C)C(=O)CNC(=O)[C@H](Cc1ccccc1)N(C)C(=O)[C@@H](NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H](C)NC(=O)OC(C)(C)C)C(C)C)[C@@H](C)OC(c1ccccc1)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C106H141N13O17/c1-68(2)60-84(116(17)102(131)90(70(5)6)112-93(122)72(9)109-104(133)136-105(12,13)14)97(126)113-91(74(11)135-106(79-52-36-24-37-53-79,80-54-38-25-39-55-80)81-56-40-26-41-57-81)103(132)117(18)85(63-76-46-30-21-31-47-76)95(124)107-66-88(120)114(15)87(61-69(3)4)101(130)118(19)92(71(7)8)98(127)110-82(62-75-44-28-20-29-45-75)94(123)111-83(65-89(121)134-67-78-50-34-23-35-51-78)100(129)115(16)86(64-77-48-32-22-33-49-77)96(125)108-73(10)99(128)119-58-42-27-43-59-119/h20-26,28-41,44-57,68-74,82-87,90-92H,27,42-43,58-67H2,1-19H3,(H,107,124)(H,108,125)(H,109,133)(H,110,127)(H,111,123)(H,112,122)(H,113,126)/t72-,73-,74+,82-,83-,84-,85-,86-,87-,90-,91-,92-/m0/s1
• InChIKey: IFQKVHROMGELPN-QQCSQMNZSA-N
• XLogP: 10.27
• TPSA: 370.32 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 17
• Rotatable Bonds: 46
• Heavy Atoms: 136
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1869.37
LogP ≤ 5	10.27
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl (3S)-3-[[(2S)-2-[[(2S)-3-methyl-2-[methyl-[(2S)-4-methyl-2-[methyl-[2-[[(2S)-2-[methyl-[(2S,3R)-2-[[(2S)-4-methyl-2-[methyl-[(2S)-3-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]butanoyl]amino]pentanoyl]amino]-3-trityloxybutanoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]pentanoyl]amino]butanoyl]amino]-3-phenylpropanoyl]amino]-4-[methyl-[(2S)-1-oxo-1-[[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl]amino]-3-phenylpropan-2-yl]amino]-4-oxobutanoate?

The IUPAC name of benzyl (3S)-3-[[(2S)-2-[[(2S)-3-methyl-2-[methyl-[(2S)-4-methyl-2-[methyl-[2-[[(2S)-2-[methyl-[(2S,3R)-2-[[(2S)-4-methyl-2-[methyl-[(2S)-3-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]butanoyl]amino]pentanoyl]amino]-3-trityloxybutanoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]pentanoyl]amino]butanoyl]amino]-3-phenylpropanoyl]amino]-4-[methyl-[(2S)-1-oxo-1-[[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl]amino]-3-phenylpropan-2-yl]amino]-4-oxobutanoate (CID 140668898) is benzyl (3S)-3-[[(2S)-2-[[(2S)-3-methyl-2-[methyl-[(2S)-4-methyl-2-[methyl-[2-[[(2S)-2-[methyl-[(2S,3R)-2-[[(2S)-4-methyl-2-[methyl-[(2S)-3-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]butanoyl]amino]pentanoyl]amino]-3-trityloxybutanoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]pentanoyl]amino]butanoyl]amino]-3-phenylpropanoyl]amino]-4-[methyl-[(2S)-1-oxo-1-[[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl]amino]-3-phenylpropan-2-yl]amino]-4-oxobutanoate.

What is the SMILES notation for benzyl (3S)-3-[[(2S)-2-[[(2S)-3-methyl-2-[methyl-[(2S)-4-methyl-2-[methyl-[2-[[(2S)-2-[methyl-[(2S,3R)-2-[[(2S)-4-methyl-2-[methyl-[(2S)-3-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]butanoyl]amino]pentanoyl]amino]-3-trityloxybutanoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]pentanoyl]amino]butanoyl]amino]-3-phenylpropanoyl]amino]-4-[methyl-[(2S)-1-oxo-1-[[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl]amino]-3-phenylpropan-2-yl]amino]-4-oxobutanoate?

The canonical SMILES for benzyl (3S)-3-[[(2S)-2-[[(2S)-3-methyl-2-[methyl-[(2S)-4-methyl-2-[methyl-[2-[[(2S)-2-[methyl-[(2S,3R)-2-[[(2S)-4-methyl-2-[methyl-[(2S)-3-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]butanoyl]amino]pentanoyl]amino]-3-trityloxybutanoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]pentanoyl]amino]butanoyl]amino]-3-phenylpropanoyl]amino]-4-[methyl-[(2S)-1-oxo-1-[[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl]amino]-3-phenylpropan-2-yl]amino]-4-oxobutanoate is CC(C)C[C@@H](C(=O)N(C)[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(=O)OCc1ccccc1)C(=O)N(C)[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)N1CCCCC1)C(C)C)N(C)C(=O)CNC(=O)[C@H](Cc1ccccc1)N(C)C(=O)[C@@H](NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H](C)NC(=O)OC(C)(C)C)C(C)C)[C@@H](C)OC(c1ccccc1)(c1ccccc1)c1ccccc1.

What is the InChIKey of benzyl (3S)-3-[[(2S)-2-[[(2S)-3-methyl-2-[methyl-[(2S)-4-methyl-2-[methyl-[2-[[(2S)-2-[methyl-[(2S,3R)-2-[[(2S)-4-methyl-2-[methyl-[(2S)-3-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]butanoyl]amino]pentanoyl]amino]-3-trityloxybutanoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]pentanoyl]amino]butanoyl]amino]-3-phenylpropanoyl]amino]-4-[methyl-[(2S)-1-oxo-1-[[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl]amino]-3-phenylpropan-2-yl]amino]-4-oxobutanoate?

The InChIKey is IFQKVHROMGELPN-QQCSQMNZSA-N. The full InChI is InChI=1S/C106H141N13O17/c1-68(2)60-84(116(17)102(131)90(70(5)6)112-93(122)72(9)109-104(133)136-105(12,13)14)97(126)113-91(74(11)135-106(79-52-36-24-37-53-79,80-54-38-25-39-55-80)81-56-40-26-41-57-81)103(132)117(18)85(63-76-46-30-21-31-47-76)95(124)107-66-88(120)114(15)87(61-69(3)4)101(130)118(19)92(71(7)8)98(127)110-82(62-75-44-28-20-29-45-75)94(123)111-83(65-89(121)134-67-78-50-34-23-35-51-78)100(129)115(16)86(64-77-48-32-22-33-49-77)96(125)108-73(10)99(128)119-58-42-27-43-59-119/h20-26,28-41,44-57,68-74,82-87,90-92H,27,42-43,58-67H2,1-19H3,(H,107,124)(H,108,125)(H,109,133)(H,110,127)(H,111,123)(H,112,122)(H,113,126)/t72-,73-,74+,82-,83-,84-,85-,86-,87-,90-,91-,92-/m0/s1.

What are the key properties of benzyl (3S)-3-[[(2S)-2-[[(2S)-3-methyl-2-[methyl-[(2S)-4-methyl-2-[methyl-[2-[[(2S)-2-[methyl-[(2S,3R)-2-[[(2S)-4-methyl-2-[methyl-[(2S)-3-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]butanoyl]amino]pentanoyl]amino]-3-trityloxybutanoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]pentanoyl]amino]butanoyl]amino]-3-phenylpropanoyl]amino]-4-[methyl-[(2S)-1-oxo-1-[[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl]amino]-3-phenylpropan-2-yl]amino]-4-oxobutanoate?

benzyl (3S)-3-[[(2S)-2-[[(2S)-3-methyl-2-[methyl-[(2S)-4-methyl-2-[methyl-[2-[[(2S)-2-[methyl-[(2S,3R)-2-[[(2S)-4-methyl-2-[methyl-[(2S)-3-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]butanoyl]amino]pentanoyl]amino]-3-trityloxybutanoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]pentanoyl]amino]butanoyl]amino]-3-phenylpropanoyl]amino]-4-[methyl-[(2S)-1-oxo-1-[[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl]amino]-3-phenylpropan-2-yl]amino]-4-oxobutanoate has a molecular weight of 1869.37 g/mol, XLogP of 10.27, 46 rotatable bonds, 7 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (3S)-3-[[(2S)-2-[[(2S)-3-methyl-2-[methyl-[(2S)-4-methyl-2-[methyl-[2-[[(2S)-2-[methyl-[(2S,3R)-2-[[(2S)-4-methyl-2-[methyl-[(2S)-3-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]butanoyl]amino]pentanoyl]amino]-3-trityloxybutanoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]pentanoyl]amino]butanoyl]amino]-3-phenylpropanoyl]amino]-4-[methyl-[(2S)-1-oxo-1-[[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl]amino]-3-phenylpropan-2-yl]amino]-4-oxobutanoate is sourced from PubChem (CID 140668898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).