(2S)-2-[[2-benzyl-4-[tert-butyl(dimethyl)silyl]oxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexanoyl]amino]-3-methylbutanoic acid

C35H54N2O6Si — CID 70077778

About (2S)-2-[[2-benzyl-4-[tert-butyl(dimethyl)silyl]oxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexanoyl]amino]-3-methylbutanoic acid

(2S)-2-[[2-benzyl-4-[tert-butyl(dimethyl)silyl]oxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexanoyl]amino]-3-methylbutanoic acid (PubChem CID 70077778) has the molecular formula C35H54N2O6Si and a molecular weight of 626.91 g/mol. Its IUPAC name is (2S)-2-[[2-benzyl-4-[tert-butyl(dimethyl)silyl]oxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexanoyl]amino]-3-methylbutanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[2-benzyl-4-[tert-butyl(dimethyl)silyl]oxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexanoyl]amino]-3-methylbutanoic acid
• PubChem CID: 70077778
• Molecular Formula: C35H54N2O6Si
• Molecular Weight: 626.91 g/mol
• Exact Mass: 626.38
• IUPAC Name: (2S)-2-[[2-benzyl-4-[tert-butyl(dimethyl)silyl]oxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexanoyl]amino]-3-methylbutanoic acid
• SMILES: CC(C)[C@H](NC(=O)C(Cc1ccccc1)CC(O[Si](C)(C)C(C)(C)C)C(Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)O
• InChI: InChI=1S/C35H54N2O6Si/c1-24(2)30(32(39)40)37-31(38)27(21-25-17-13-11-14-18-25)23-29(43-44(9,10)35(6,7)8)28(22-26-19-15-12-16-20-26)36-33(41)42-34(3,4)5/h11-20,24,27-30H,21-23H2,1-10H3,(H,36,41)(H,37,38)(H,39,40)/t27?,28?,29?,30-/m0/s1
• InChIKey: LVKOGVUCPVWYIV-IYCLCUOYSA-N
• XLogP: 6.99
• TPSA: 113.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.91
LogP ≤ 5	6.99
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (2S)-2-[[2-benzyl-4-[tert-butyl(dimethyl)silyl]oxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexanoyl]amino]-3-methylbutanoic acid (CID 70077778) is (2S)-2-[[2-benzyl-4-[tert-butyl(dimethyl)silyl]oxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexanoyl]amino]-3-methylbutanoic acid.

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

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

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

The InChIKey is LVKOGVUCPVWYIV-IYCLCUOYSA-N. The full InChI is InChI=1S/C35H54N2O6Si/c1-24(2)30(32(39)40)37-31(38)27(21-25-17-13-11-14-18-25)23-29(43-44(9,10)35(6,7)8)28(22-26-19-15-12-16-20-26)36-33(41)42-34(3,4)5/h11-20,24,27-30H,21-23H2,1-10H3,(H,36,41)(H,37,38)(H,39,40)/t27?,28?,29?,30-/m0/s1.

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

(2S)-2-[[2-benzyl-4-[tert-butyl(dimethyl)silyl]oxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexanoyl]amino]-3-methylbutanoic acid has a molecular weight of 626.91 g/mol, XLogP of 6.99, 14 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[2-benzyl-4-[tert-butyl(dimethyl)silyl]oxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexanoyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 70077778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).