methyl (2R)-2-[[(4S,5S)-2-benzyl-4-[tert-butyl(dimethyl)silyl]oxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexanoyl]amino]-3-methylbutanoate

C36H56N2O6Si — CID 57220534

About methyl (2R)-2-[[(4S,5S)-2-benzyl-4-[tert-butyl(dimethyl)silyl]oxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexanoyl]amino]-3-methylbutanoate

methyl (2R)-2-[[(4S,5S)-2-benzyl-4-[tert-butyl(dimethyl)silyl]oxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexanoyl]amino]-3-methylbutanoate (PubChem CID 57220534) has the molecular formula C36H56N2O6Si and a molecular weight of 640.94 g/mol. Its IUPAC name is methyl (2R)-2-[[(4S,5S)-2-benzyl-4-[tert-butyl(dimethyl)silyl]oxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexanoyl]amino]-3-methylbutanoate.

Molecular Properties

• Compound Name: methyl (2R)-2-[[(4S,5S)-2-benzyl-4-[tert-butyl(dimethyl)silyl]oxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexanoyl]amino]-3-methylbutanoate
• PubChem CID: 57220534
• Molecular Formula: C36H56N2O6Si
• Molecular Weight: 640.94 g/mol
• Exact Mass: 640.39
• IUPAC Name: methyl (2R)-2-[[(4S,5S)-2-benzyl-4-[tert-butyl(dimethyl)silyl]oxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexanoyl]amino]-3-methylbutanoate
• SMILES: COC(=O)[C@H](NC(=O)C(Cc1ccccc1)C[C@H](O[Si](C)(C)C(C)(C)C)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(C)C
• InChI: InChI=1S/C36H56N2O6Si/c1-25(2)31(33(40)42-9)38-32(39)28(22-26-18-14-12-15-19-26)24-30(44-45(10,11)36(6,7)8)29(23-27-20-16-13-17-21-27)37-34(41)43-35(3,4)5/h12-21,25,28-31H,22-24H2,1-11H3,(H,37,41)(H,38,39)/t28?,29-,30-,31+/m0/s1
• InChIKey: JSOVZYSSXJMBSV-NZLCMKNMSA-N
• XLogP: 7.08
• TPSA: 102.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	640.94
LogP ≤ 5	7.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[[(4S,5S)-2-benzyl-4-[tert-butyl(dimethyl)silyl]oxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexanoyl]amino]-3-methylbutanoate?

The IUPAC name of methyl (2R)-2-[[(4S,5S)-2-benzyl-4-[tert-butyl(dimethyl)silyl]oxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexanoyl]amino]-3-methylbutanoate (CID 57220534) is methyl (2R)-2-[[(4S,5S)-2-benzyl-4-[tert-butyl(dimethyl)silyl]oxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexanoyl]amino]-3-methylbutanoate.

What is the SMILES notation for methyl (2R)-2-[[(4S,5S)-2-benzyl-4-[tert-butyl(dimethyl)silyl]oxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexanoyl]amino]-3-methylbutanoate?

The canonical SMILES for methyl (2R)-2-[[(4S,5S)-2-benzyl-4-[tert-butyl(dimethyl)silyl]oxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexanoyl]amino]-3-methylbutanoate is COC(=O)[C@H](NC(=O)C(Cc1ccccc1)C[C@H](O[Si](C)(C)C(C)(C)C)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(C)C.

What is the InChIKey of methyl (2R)-2-[[(4S,5S)-2-benzyl-4-[tert-butyl(dimethyl)silyl]oxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexanoyl]amino]-3-methylbutanoate?

The InChIKey is JSOVZYSSXJMBSV-NZLCMKNMSA-N. The full InChI is InChI=1S/C36H56N2O6Si/c1-25(2)31(33(40)42-9)38-32(39)28(22-26-18-14-12-15-19-26)24-30(44-45(10,11)36(6,7)8)29(23-27-20-16-13-17-21-27)37-34(41)43-35(3,4)5/h12-21,25,28-31H,22-24H2,1-11H3,(H,37,41)(H,38,39)/t28?,29-,30-,31+/m0/s1.

What are the key properties of methyl (2R)-2-[[(4S,5S)-2-benzyl-4-[tert-butyl(dimethyl)silyl]oxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexanoyl]amino]-3-methylbutanoate?

methyl (2R)-2-[[(4S,5S)-2-benzyl-4-[tert-butyl(dimethyl)silyl]oxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexanoyl]amino]-3-methylbutanoate has a molecular weight of 640.94 g/mol, XLogP of 7.08, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2R)-2-[[(4S,5S)-2-benzyl-4-[tert-butyl(dimethyl)silyl]oxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexanoyl]amino]-3-methylbutanoate is sourced from PubChem (CID 57220534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).