(2R,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[4-[(2,6-dichlorophenyl)methylsulfonyl]phenyl]methyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexanoic acid

C37H49Cl2NO7SSi — CID 22876421

IUPAC(2R,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[4-[(2,6-dichlorophenyl)methylsulfonyl]phenyl]methyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexanoic acid
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@H](C[C@@H](Cc1ccc(S(=O)(=O)Cc2c(Cl)cccc2Cl)cc1)C(=O)O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C37H49Cl2NO7SSi/c1-36(2,3)46-35(43)40-32(22-25-13-10-9-11-14-25)33(47-49(7,8)37(4,5)6)23-27(34(41)42)21-26-17-19-28(20-18-26)48(44,45)24-29-30(38)15-12-16-31(29)39/h9-20,27,32-33H,21-24H2,1-8H3,(H,40,43)(H,41,42)/t27-,32+,33+/m1/s1
InChIKeyVNFIJKLBQMRYCN-LGBXHZPNSA-N
MW750.86 g/mol
LogP9.13
Rot. Bonds14

About (2R,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[4-[(2,6-dichlorophenyl)methylsulfonyl]phenyl]methyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexanoic acid

(2R,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[4-[(2,6-dichlorophenyl)methylsulfonyl]phenyl]methyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexanoic acid (PubChem CID 22876421) has the molecular formula C37H49Cl2NO7SSi and a molecular weight of 750.86 g/mol. Its IUPAC name is (2R,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[4-[(2,6-dichlorophenyl)methylsulfonyl]phenyl]methyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexanoic acid.

Molecular Properties

Compound Name(2R,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[4-[(2,6-dichlorophenyl)methylsulfonyl]phenyl]methyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexanoic acid
PubChem CID22876421
Molecular FormulaC37H49Cl2NO7SSi
Molecular Weight750.86 g/mol
Exact Mass749.24
IUPAC Name(2R,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[4-[(2,6-dichlorophenyl)methylsulfonyl]phenyl]methyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexanoic acid
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@H](C[C@@H](Cc1ccc(S(=O)(=O)Cc2c(Cl)cccc2Cl)cc1)C(=O)O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C37H49Cl2NO7SSi/c1-36(2,3)46-35(43)40-32(22-25-13-10-9-11-14-25)33(47-49(7,8)37(4,5)6)23-27(34(41)42)21-26-17-19-28(20-18-26)48(44,45)24-29-30(38)15-12-16-31(29)39/h9-20,27,32-33H,21-24H2,1-8H3,(H,40,43)(H,41,42)/t27-,32+,33+/m1/s1
InChIKeyVNFIJKLBQMRYCN-LGBXHZPNSA-N
XLogP9.13
TPSA119.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500750.86
LogP ≤ 59.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 (2R,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[4-[(2,6-dichlorophenyl)methylsulfonyl]phenyl]methyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexanoic acid?
The IUPAC name of (2R,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[4-[(2,6-dichlorophenyl)methylsulfonyl]phenyl]methyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexanoic acid (CID 22876421) is (2R,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[4-[(2,6-dichlorophenyl)methylsulfonyl]phenyl]methyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexanoic acid.
What is the SMILES notation for (2R,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[4-[(2,6-dichlorophenyl)methylsulfonyl]phenyl]methyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexanoic acid?
The canonical SMILES for (2R,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[4-[(2,6-dichlorophenyl)methylsulfonyl]phenyl]methyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexanoic acid is CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@H](C[C@@H](Cc1ccc(S(=O)(=O)Cc2c(Cl)cccc2Cl)cc1)C(=O)O)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (2R,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[4-[(2,6-dichlorophenyl)methylsulfonyl]phenyl]methyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexanoic acid?
The InChIKey is VNFIJKLBQMRYCN-LGBXHZPNSA-N. The full InChI is InChI=1S/C37H49Cl2NO7SSi/c1-36(2,3)46-35(43)40-32(22-25-13-10-9-11-14-25)33(47-49(7,8)37(4,5)6)23-27(34(41)42)21-26-17-19-28(20-18-26)48(44,45)24-29-30(38)15-12-16-31(29)39/h9-20,27,32-33H,21-24H2,1-8H3,(H,40,43)(H,41,42)/t27-,32+,33+/m1/s1.
What are the key properties of (2R,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[4-[(2,6-dichlorophenyl)methylsulfonyl]phenyl]methyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexanoic acid?
(2R,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[4-[(2,6-dichlorophenyl)methylsulfonyl]phenyl]methyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexanoic acid has a molecular weight of 750.86 g/mol, XLogP of 9.13, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[4-[(2,6-dichlorophenyl)methylsulfonyl]phenyl]methyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexanoic acid is sourced from PubChem (CID 22876421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).