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

C32H47NO4Si — CID 23563624

IUPAC(1R,3R,4R)-3-[(1S)-1-acetamido-3-ethylpentyl]-4-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclopentane-1-carboxylic acid
SMILESCCC(CC)C[C@H](NC(C)=O)[C@@H]1C[C@@H](C(=O)O)C[C@H]1CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C32H47NO4Si/c1-7-24(8-2)19-30(33-23(3)34)29-21-25(31(35)36)20-26(29)22-37-38(32(4,5)6,27-15-11-9-12-16-27)28-17-13-10-14-18-28/h9-18,24-26,29-30H,7-8,19-22H2,1-6H3,(H,33,34)(H,35,36)/t25-,26-,29+,30-/m0/s1
InChIKeyMWMSDMJIXGMYOV-QDXOBKQDSA-N
MW537.82 g/mol
LogP5.62
Rot. Bonds12

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

(1R,3R,4R)-3-[(1S)-1-acetamido-3-ethylpentyl]-4-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclopentane-1-carboxylic acid (PubChem CID 23563624) has the molecular formula C32H47NO4Si and a molecular weight of 537.82 g/mol. Its IUPAC name is (1R,3R,4R)-3-[(1S)-1-acetamido-3-ethylpentyl]-4-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name(1R,3R,4R)-3-[(1S)-1-acetamido-3-ethylpentyl]-4-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclopentane-1-carboxylic acid
PubChem CID23563624
Molecular FormulaC32H47NO4Si
Molecular Weight537.82 g/mol
Exact Mass537.33
IUPAC Name(1R,3R,4R)-3-[(1S)-1-acetamido-3-ethylpentyl]-4-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclopentane-1-carboxylic acid
SMILESCCC(CC)C[C@H](NC(C)=O)[C@@H]1C[C@@H](C(=O)O)C[C@H]1CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C32H47NO4Si/c1-7-24(8-2)19-30(33-23(3)34)29-21-25(31(35)36)20-26(29)22-37-38(32(4,5)6,27-15-11-9-12-16-27)28-17-13-10-14-18-28/h9-18,24-26,29-30H,7-8,19-22H2,1-6H3,(H,33,34)(H,35,36)/t25-,26-,29+,30-/m0/s1
InChIKeyMWMSDMJIXGMYOV-QDXOBKQDSA-N
XLogP5.62
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 ≤ 55.62
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 (1R,3R,4R)-3-[(1S)-1-acetamido-3-ethylpentyl]-4-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclopentane-1-carboxylic acid?
The IUPAC name of (1R,3R,4R)-3-[(1S)-1-acetamido-3-ethylpentyl]-4-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclopentane-1-carboxylic acid (CID 23563624) is (1R,3R,4R)-3-[(1S)-1-acetamido-3-ethylpentyl]-4-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclopentane-1-carboxylic acid.
What is the SMILES notation for (1R,3R,4R)-3-[(1S)-1-acetamido-3-ethylpentyl]-4-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclopentane-1-carboxylic acid?
The canonical SMILES for (1R,3R,4R)-3-[(1S)-1-acetamido-3-ethylpentyl]-4-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclopentane-1-carboxylic acid is CCC(CC)C[C@H](NC(C)=O)[C@@H]1C[C@@H](C(=O)O)C[C@H]1CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.
What is the InChIKey of (1R,3R,4R)-3-[(1S)-1-acetamido-3-ethylpentyl]-4-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclopentane-1-carboxylic acid?
The InChIKey is MWMSDMJIXGMYOV-QDXOBKQDSA-N. The full InChI is InChI=1S/C32H47NO4Si/c1-7-24(8-2)19-30(33-23(3)34)29-21-25(31(35)36)20-26(29)22-37-38(32(4,5)6,27-15-11-9-12-16-27)28-17-13-10-14-18-28/h9-18,24-26,29-30H,7-8,19-22H2,1-6H3,(H,33,34)(H,35,36)/t25-,26-,29+,30-/m0/s1.
What are the key properties of (1R,3R,4R)-3-[(1S)-1-acetamido-3-ethylpentyl]-4-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclopentane-1-carboxylic acid?
(1R,3R,4R)-3-[(1S)-1-acetamido-3-ethylpentyl]-4-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclopentane-1-carboxylic acid has a molecular weight of 537.82 g/mol, XLogP of 5.62, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R,4R)-3-[(1S)-1-acetamido-3-ethylpentyl]-4-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 23563624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).