1-[(3S,4S)-5-acetamido-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-methylhexyl]cyclopentane-1-carboxylic acid

C32H47NO4Si — CID 70027211

IUPAC1-[(3S,4S)-5-acetamido-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-methylhexyl]cyclopentane-1-carboxylic acid
SMILESCC(=O)NC(C)[C@@H](C)[C@H](CCC1(C(=O)O)CCCC1)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C32H47NO4Si/c1-24(25(2)33-26(3)34)27(19-22-32(30(35)36)20-13-14-21-32)23-37-38(31(4,5)6,28-15-9-7-10-16-28)29-17-11-8-12-18-29/h7-12,15-18,24-25,27H,13-14,19-23H2,1-6H3,(H,33,34)(H,35,36)/t24-,25?,27-/m1/s1
InChIKeyMHQGCQTVIOFKCW-PTYBVJFYSA-N
MW537.82 g/mol
LogP5.77
Rot. Bonds12

About 1-[(3S,4S)-5-acetamido-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-methylhexyl]cyclopentane-1-carboxylic acid

1-[(3S,4S)-5-acetamido-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-methylhexyl]cyclopentane-1-carboxylic acid (PubChem CID 70027211) has the molecular formula C32H47NO4Si and a molecular weight of 537.82 g/mol. Its IUPAC name is 1-[(3S,4S)-5-acetamido-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-methylhexyl]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name1-[(3S,4S)-5-acetamido-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-methylhexyl]cyclopentane-1-carboxylic acid
PubChem CID70027211
Molecular FormulaC32H47NO4Si
Molecular Weight537.82 g/mol
Exact Mass537.33
IUPAC Name1-[(3S,4S)-5-acetamido-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-methylhexyl]cyclopentane-1-carboxylic acid
SMILESCC(=O)NC(C)[C@@H](C)[C@H](CCC1(C(=O)O)CCCC1)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C32H47NO4Si/c1-24(25(2)33-26(3)34)27(19-22-32(30(35)36)20-13-14-21-32)23-37-38(31(4,5)6,28-15-9-7-10-16-28)29-17-11-8-12-18-29/h7-12,15-18,24-25,27H,13-14,19-23H2,1-6H3,(H,33,34)(H,35,36)/t24-,25?,27-/m1/s1
InChIKeyMHQGCQTVIOFKCW-PTYBVJFYSA-N
XLogP5.77
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.82
LogP ≤ 55.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 1-[(3S,4S)-5-acetamido-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-methylhexyl]cyclopentane-1-carboxylic acid?
The IUPAC name of 1-[(3S,4S)-5-acetamido-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-methylhexyl]cyclopentane-1-carboxylic acid (CID 70027211) is 1-[(3S,4S)-5-acetamido-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-methylhexyl]cyclopentane-1-carboxylic acid.
What is the SMILES notation for 1-[(3S,4S)-5-acetamido-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-methylhexyl]cyclopentane-1-carboxylic acid?
The canonical SMILES for 1-[(3S,4S)-5-acetamido-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-methylhexyl]cyclopentane-1-carboxylic acid is CC(=O)NC(C)[C@@H](C)[C@H](CCC1(C(=O)O)CCCC1)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.
What is the InChIKey of 1-[(3S,4S)-5-acetamido-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-methylhexyl]cyclopentane-1-carboxylic acid?
The InChIKey is MHQGCQTVIOFKCW-PTYBVJFYSA-N. The full InChI is InChI=1S/C32H47NO4Si/c1-24(25(2)33-26(3)34)27(19-22-32(30(35)36)20-13-14-21-32)23-37-38(31(4,5)6,28-15-9-7-10-16-28)29-17-11-8-12-18-29/h7-12,15-18,24-25,27H,13-14,19-23H2,1-6H3,(H,33,34)(H,35,36)/t24-,25?,27-/m1/s1.
What are the key properties of 1-[(3S,4S)-5-acetamido-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-methylhexyl]cyclopentane-1-carboxylic acid?
1-[(3S,4S)-5-acetamido-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-methylhexyl]cyclopentane-1-carboxylic acid has a molecular weight of 537.82 g/mol, XLogP of 5.77, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,4S)-5-acetamido-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-methylhexyl]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 70027211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).