4-[[(2R)-2-[(S)-[tert-butyl(dimethyl)silyl]oxy-(3,5-dimethoxy-4-methylphenyl)methyl]-5-phenylpentanoyl]amino]-2-methylbenzoic acid

C35H47NO6Si — CID 66862572

IUPAC4-[[(2R)-2-[(S)-[tert-butyl(dimethyl)silyl]oxy-(3,5-dimethoxy-4-methylphenyl)methyl]-5-phenylpentanoyl]amino]-2-methylbenzoic acid
SMILESCOc1cc([C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](CCCc2ccccc2)C(=O)Nc2ccc(C(=O)O)c(C)c2)cc(OC)c1C
InChIInChI=1S/C35H47NO6Si/c1-23-20-27(18-19-28(23)34(38)39)36-33(37)29(17-13-16-25-14-11-10-12-15-25)32(42-43(8,9)35(3,4)5)26-21-30(40-6)24(2)31(22-26)41-7/h10-12,14-15,18-22,29,32H,13,16-17H2,1-9H3,(H,36,37)(H,38,39)/t29-,32-/m1/s1
InChIKeyLBTGPZAMQHLFHN-QLWXXVCSSA-N
MW605.85 g/mol
LogP8.36
Rot. Bonds13

About 4-[[(2R)-2-[(S)-[tert-butyl(dimethyl)silyl]oxy-(3,5-dimethoxy-4-methylphenyl)methyl]-5-phenylpentanoyl]amino]-2-methylbenzoic acid

4-[[(2R)-2-[(S)-[tert-butyl(dimethyl)silyl]oxy-(3,5-dimethoxy-4-methylphenyl)methyl]-5-phenylpentanoyl]amino]-2-methylbenzoic acid (PubChem CID 66862572) has the molecular formula C35H47NO6Si and a molecular weight of 605.85 g/mol. Its IUPAC name is 4-[[(2R)-2-[(S)-[tert-butyl(dimethyl)silyl]oxy-(3,5-dimethoxy-4-methylphenyl)methyl]-5-phenylpentanoyl]amino]-2-methylbenzoic acid.

Molecular Properties

Compound Name4-[[(2R)-2-[(S)-[tert-butyl(dimethyl)silyl]oxy-(3,5-dimethoxy-4-methylphenyl)methyl]-5-phenylpentanoyl]amino]-2-methylbenzoic acid
PubChem CID66862572
Molecular FormulaC35H47NO6Si
Molecular Weight605.85 g/mol
Exact Mass605.32
IUPAC Name4-[[(2R)-2-[(S)-[tert-butyl(dimethyl)silyl]oxy-(3,5-dimethoxy-4-methylphenyl)methyl]-5-phenylpentanoyl]amino]-2-methylbenzoic acid
SMILESCOc1cc([C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](CCCc2ccccc2)C(=O)Nc2ccc(C(=O)O)c(C)c2)cc(OC)c1C
InChIInChI=1S/C35H47NO6Si/c1-23-20-27(18-19-28(23)34(38)39)36-33(37)29(17-13-16-25-14-11-10-12-15-25)32(42-43(8,9)35(3,4)5)26-21-30(40-6)24(2)31(22-26)41-7/h10-12,14-15,18-22,29,32H,13,16-17H2,1-9H3,(H,36,37)(H,38,39)/t29-,32-/m1/s1
InChIKeyLBTGPZAMQHLFHN-QLWXXVCSSA-N
XLogP8.36
TPSA94.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.85
LogP ≤ 58.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 4-[[(2R)-2-[(S)-[tert-butyl(dimethyl)silyl]oxy-(3,5-dimethoxy-4-methylphenyl)methyl]-5-phenylpentanoyl]amino]-2-methylbenzoic acid?
The IUPAC name of 4-[[(2R)-2-[(S)-[tert-butyl(dimethyl)silyl]oxy-(3,5-dimethoxy-4-methylphenyl)methyl]-5-phenylpentanoyl]amino]-2-methylbenzoic acid (CID 66862572) is 4-[[(2R)-2-[(S)-[tert-butyl(dimethyl)silyl]oxy-(3,5-dimethoxy-4-methylphenyl)methyl]-5-phenylpentanoyl]amino]-2-methylbenzoic acid.
What is the SMILES notation for 4-[[(2R)-2-[(S)-[tert-butyl(dimethyl)silyl]oxy-(3,5-dimethoxy-4-methylphenyl)methyl]-5-phenylpentanoyl]amino]-2-methylbenzoic acid?
The canonical SMILES for 4-[[(2R)-2-[(S)-[tert-butyl(dimethyl)silyl]oxy-(3,5-dimethoxy-4-methylphenyl)methyl]-5-phenylpentanoyl]amino]-2-methylbenzoic acid is COc1cc([C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](CCCc2ccccc2)C(=O)Nc2ccc(C(=O)O)c(C)c2)cc(OC)c1C.
What is the InChIKey of 4-[[(2R)-2-[(S)-[tert-butyl(dimethyl)silyl]oxy-(3,5-dimethoxy-4-methylphenyl)methyl]-5-phenylpentanoyl]amino]-2-methylbenzoic acid?
The InChIKey is LBTGPZAMQHLFHN-QLWXXVCSSA-N. The full InChI is InChI=1S/C35H47NO6Si/c1-23-20-27(18-19-28(23)34(38)39)36-33(37)29(17-13-16-25-14-11-10-12-15-25)32(42-43(8,9)35(3,4)5)26-21-30(40-6)24(2)31(22-26)41-7/h10-12,14-15,18-22,29,32H,13,16-17H2,1-9H3,(H,36,37)(H,38,39)/t29-,32-/m1/s1.
What are the key properties of 4-[[(2R)-2-[(S)-[tert-butyl(dimethyl)silyl]oxy-(3,5-dimethoxy-4-methylphenyl)methyl]-5-phenylpentanoyl]amino]-2-methylbenzoic acid?
4-[[(2R)-2-[(S)-[tert-butyl(dimethyl)silyl]oxy-(3,5-dimethoxy-4-methylphenyl)methyl]-5-phenylpentanoyl]amino]-2-methylbenzoic acid has a molecular weight of 605.85 g/mol, XLogP of 8.36, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2R)-2-[(S)-[tert-butyl(dimethyl)silyl]oxy-(3,5-dimethoxy-4-methylphenyl)methyl]-5-phenylpentanoyl]amino]-2-methylbenzoic acid is sourced from PubChem (CID 66862572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).