(3R,5S,6S)-3,5,7-tris[[tert-butyl(dimethyl)silyl]oxy]-6-[(2-phenylmethoxybenzoyl)amino]heptanoic acid

C39H67NO7Si3 — CID 11354661

IUPAC(3R,5S,6S)-3,5,7-tris[[tert-butyl(dimethyl)silyl]oxy]-6-[(2-phenylmethoxybenzoyl)amino]heptanoic acid
SMILESCC(C)(C)[Si](C)(C)OC[C@H](NC(=O)c1ccccc1OCc1ccccc1)[C@H](C[C@H](CC(=O)O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C39H67NO7Si3/c1-37(2,3)48(10,11)45-28-32(40-36(43)31-23-19-20-24-33(31)44-27-29-21-17-16-18-22-29)34(47-50(14,15)39(7,8)9)25-30(26-35(41)42)46-49(12,13)38(4,5)6/h16-24,30,32,34H,25-28H2,1-15H3,(H,40,43)(H,41,42)/t30-,32+,34+/m1/s1
InChIKeyHJHICWHXUSMPFD-LLISZCHOSA-N
MW746.22 g/mol
LogP10.03
Rot. Bonds17

About (3R,5S,6S)-3,5,7-tris[[tert-butyl(dimethyl)silyl]oxy]-6-[(2-phenylmethoxybenzoyl)amino]heptanoic acid

(3R,5S,6S)-3,5,7-tris[[tert-butyl(dimethyl)silyl]oxy]-6-[(2-phenylmethoxybenzoyl)amino]heptanoic acid (PubChem CID 11354661) has the molecular formula C39H67NO7Si3 and a molecular weight of 746.22 g/mol. Its IUPAC name is (3R,5S,6S)-3,5,7-tris[[tert-butyl(dimethyl)silyl]oxy]-6-[(2-phenylmethoxybenzoyl)amino]heptanoic acid.

Molecular Properties

Compound Name(3R,5S,6S)-3,5,7-tris[[tert-butyl(dimethyl)silyl]oxy]-6-[(2-phenylmethoxybenzoyl)amino]heptanoic acid
PubChem CID11354661
Molecular FormulaC39H67NO7Si3
Molecular Weight746.22 g/mol
Exact Mass745.42
IUPAC Name(3R,5S,6S)-3,5,7-tris[[tert-butyl(dimethyl)silyl]oxy]-6-[(2-phenylmethoxybenzoyl)amino]heptanoic acid
SMILESCC(C)(C)[Si](C)(C)OC[C@H](NC(=O)c1ccccc1OCc1ccccc1)[C@H](C[C@H](CC(=O)O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C39H67NO7Si3/c1-37(2,3)48(10,11)45-28-32(40-36(43)31-23-19-20-24-33(31)44-27-29-21-17-16-18-22-29)34(47-50(14,15)39(7,8)9)25-30(26-35(41)42)46-49(12,13)38(4,5)6/h16-24,30,32,34H,25-28H2,1-15H3,(H,40,43)(H,41,42)/t30-,32+,34+/m1/s1
InChIKeyHJHICWHXUSMPFD-LLISZCHOSA-N
XLogP10.03
TPSA103.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500746.22
LogP ≤ 510.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3R,5S,6S)-3,5,7-tris[[tert-butyl(dimethyl)silyl]oxy]-6-[(2-phenylmethoxybenzoyl)amino]heptanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-tert-butyl-2-phenylmethoxybenzamide
CID 4946348
(Z,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-phenylmethoxydec-6-enoic acid
CID 25180974
tert-butyl-[[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-phenylmethoxyphenyl]methoxy]-dimethylsilane
CID 57099550
N'-(2,2-dimethylpropanoyl)-2-phenylmethoxybenzohydrazide
CID 4938113
(2S,3R)-3-hydroxy-2-[(2-phenylmethoxybenzoyl)amino]butanoic acid
CID 54368898
N-benzyl-2-[[4-[[2-(benzylcarbamoyl)phenoxy]methyl]phenyl]methoxy]benzamide
CID 101339913
N-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-phenylethyl]-2-methyl-8-phenylmethoxyimidazo[1,2-a]pyridine-3-carboxamide
CID 86713410
4-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-5-phenylmethoxypentan-2-one
CID 85424805
methyl (2S,3R)-3-hydroxy-2-[(2-phenylmethoxybenzoyl)amino]butanoate
CID 70238242
2-[1-[tert-butyl(dimethyl)silyl]oxy-3-phenylmethoxypropan-2-yl]oxyacetic acid
CID 19350803
ethyl (3R,4S)-4-[(2-aminoacetyl)amino]-3-[tert-butyl(dimethyl)silyl]oxy-5-(4-phenylmethoxyphenyl)pentanoate
CID 25198609
benzyl (3S)-4-bromo-3-[tert-butyl(dimethyl)silyl]oxybutanoate
CID 141383140

Frequently Asked Questions

What is the IUPAC name of (3R,5S,6S)-3,5,7-tris[[tert-butyl(dimethyl)silyl]oxy]-6-[(2-phenylmethoxybenzoyl)amino]heptanoic acid?
The IUPAC name of (3R,5S,6S)-3,5,7-tris[[tert-butyl(dimethyl)silyl]oxy]-6-[(2-phenylmethoxybenzoyl)amino]heptanoic acid (CID 11354661) is (3R,5S,6S)-3,5,7-tris[[tert-butyl(dimethyl)silyl]oxy]-6-[(2-phenylmethoxybenzoyl)amino]heptanoic acid.
What is the SMILES notation for (3R,5S,6S)-3,5,7-tris[[tert-butyl(dimethyl)silyl]oxy]-6-[(2-phenylmethoxybenzoyl)amino]heptanoic acid?
The canonical SMILES for (3R,5S,6S)-3,5,7-tris[[tert-butyl(dimethyl)silyl]oxy]-6-[(2-phenylmethoxybenzoyl)amino]heptanoic acid is CC(C)(C)[Si](C)(C)OC[C@H](NC(=O)c1ccccc1OCc1ccccc1)[C@H](C[C@H](CC(=O)O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (3R,5S,6S)-3,5,7-tris[[tert-butyl(dimethyl)silyl]oxy]-6-[(2-phenylmethoxybenzoyl)amino]heptanoic acid?
The InChIKey is HJHICWHXUSMPFD-LLISZCHOSA-N. The full InChI is InChI=1S/C39H67NO7Si3/c1-37(2,3)48(10,11)45-28-32(40-36(43)31-23-19-20-24-33(31)44-27-29-21-17-16-18-22-29)34(47-50(14,15)39(7,8)9)25-30(26-35(41)42)46-49(12,13)38(4,5)6/h16-24,30,32,34H,25-28H2,1-15H3,(H,40,43)(H,41,42)/t30-,32+,34+/m1/s1.
What are the key properties of (3R,5S,6S)-3,5,7-tris[[tert-butyl(dimethyl)silyl]oxy]-6-[(2-phenylmethoxybenzoyl)amino]heptanoic acid?
(3R,5S,6S)-3,5,7-tris[[tert-butyl(dimethyl)silyl]oxy]-6-[(2-phenylmethoxybenzoyl)amino]heptanoic acid has a molecular weight of 746.22 g/mol, XLogP of 10.03, 17 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S,6S)-3,5,7-tris[[tert-butyl(dimethyl)silyl]oxy]-6-[(2-phenylmethoxybenzoyl)amino]heptanoic acid is sourced from PubChem (CID 11354661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).