N-[(3S)-3-[(1R)-2-[tert-butyl(diphenyl)silyl]oxy-1-[3-(hydroxymethyl)cyclopentyl]ethyl]hexan-2-yl]acetamide

C32H49NO3Si — CID 70029436

IUPACN-[(3S)-3-[(1R)-2-[tert-butyl(diphenyl)silyl]oxy-1-[3-(hydroxymethyl)cyclopentyl]ethyl]hexan-2-yl]acetamide
SMILESCCC[C@H](C(C)NC(C)=O)[C@H](CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)C1CCC(CO)C1
InChIInChI=1S/C32H49NO3Si/c1-7-14-30(24(2)33-25(3)35)31(27-20-19-26(21-27)22-34)23-36-37(32(4,5)6,28-15-10-8-11-16-28)29-17-12-9-13-18-29/h8-13,15-18,24,26-27,30-31,34H,7,14,19-23H2,1-6H3,(H,33,35)/t24?,26?,27?,30-,31-/m1/s1
InChIKeyBXOSQHRJEUXMSY-KBXYYFMTSA-N
MW523.83 g/mol
LogP5.53
Rot. Bonds12

About N-[(3S)-3-[(1R)-2-[tert-butyl(diphenyl)silyl]oxy-1-[3-(hydroxymethyl)cyclopentyl]ethyl]hexan-2-yl]acetamide

N-[(3S)-3-[(1R)-2-[tert-butyl(diphenyl)silyl]oxy-1-[3-(hydroxymethyl)cyclopentyl]ethyl]hexan-2-yl]acetamide (PubChem CID 70029436) has the molecular formula C32H49NO3Si and a molecular weight of 523.83 g/mol. Its IUPAC name is N-[(3S)-3-[(1R)-2-[tert-butyl(diphenyl)silyl]oxy-1-[3-(hydroxymethyl)cyclopentyl]ethyl]hexan-2-yl]acetamide.

Molecular Properties

Compound NameN-[(3S)-3-[(1R)-2-[tert-butyl(diphenyl)silyl]oxy-1-[3-(hydroxymethyl)cyclopentyl]ethyl]hexan-2-yl]acetamide
PubChem CID70029436
Molecular FormulaC32H49NO3Si
Molecular Weight523.83 g/mol
Exact Mass523.35
IUPAC NameN-[(3S)-3-[(1R)-2-[tert-butyl(diphenyl)silyl]oxy-1-[3-(hydroxymethyl)cyclopentyl]ethyl]hexan-2-yl]acetamide
SMILESCCC[C@H](C(C)NC(C)=O)[C@H](CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)C1CCC(CO)C1
InChIInChI=1S/C32H49NO3Si/c1-7-14-30(24(2)33-25(3)35)31(27-20-19-26(21-27)22-34)23-36-37(32(4,5)6,28-15-10-8-11-16-28)29-17-12-9-13-18-29/h8-13,15-18,24,26-27,30-31,34H,7,14,19-23H2,1-6H3,(H,33,35)/t24?,26?,27?,30-,31-/m1/s1
InChIKeyBXOSQHRJEUXMSY-KBXYYFMTSA-N
XLogP5.53
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.83
LogP ≤ 55.53
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 N-[(3S)-3-[(1R)-2-[tert-butyl(diphenyl)silyl]oxy-1-[3-(hydroxymethyl)cyclopentyl]ethyl]hexan-2-yl]acetamide?
The IUPAC name of N-[(3S)-3-[(1R)-2-[tert-butyl(diphenyl)silyl]oxy-1-[3-(hydroxymethyl)cyclopentyl]ethyl]hexan-2-yl]acetamide (CID 70029436) is N-[(3S)-3-[(1R)-2-[tert-butyl(diphenyl)silyl]oxy-1-[3-(hydroxymethyl)cyclopentyl]ethyl]hexan-2-yl]acetamide.
What is the SMILES notation for N-[(3S)-3-[(1R)-2-[tert-butyl(diphenyl)silyl]oxy-1-[3-(hydroxymethyl)cyclopentyl]ethyl]hexan-2-yl]acetamide?
The canonical SMILES for N-[(3S)-3-[(1R)-2-[tert-butyl(diphenyl)silyl]oxy-1-[3-(hydroxymethyl)cyclopentyl]ethyl]hexan-2-yl]acetamide is CCC[C@H](C(C)NC(C)=O)[C@H](CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)C1CCC(CO)C1.
What is the InChIKey of N-[(3S)-3-[(1R)-2-[tert-butyl(diphenyl)silyl]oxy-1-[3-(hydroxymethyl)cyclopentyl]ethyl]hexan-2-yl]acetamide?
The InChIKey is BXOSQHRJEUXMSY-KBXYYFMTSA-N. The full InChI is InChI=1S/C32H49NO3Si/c1-7-14-30(24(2)33-25(3)35)31(27-20-19-26(21-27)22-34)23-36-37(32(4,5)6,28-15-10-8-11-16-28)29-17-12-9-13-18-29/h8-13,15-18,24,26-27,30-31,34H,7,14,19-23H2,1-6H3,(H,33,35)/t24?,26?,27?,30-,31-/m1/s1.
What are the key properties of N-[(3S)-3-[(1R)-2-[tert-butyl(diphenyl)silyl]oxy-1-[3-(hydroxymethyl)cyclopentyl]ethyl]hexan-2-yl]acetamide?
N-[(3S)-3-[(1R)-2-[tert-butyl(diphenyl)silyl]oxy-1-[3-(hydroxymethyl)cyclopentyl]ethyl]hexan-2-yl]acetamide has a molecular weight of 523.83 g/mol, XLogP of 5.53, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-3-[(1R)-2-[tert-butyl(diphenyl)silyl]oxy-1-[3-(hydroxymethyl)cyclopentyl]ethyl]hexan-2-yl]acetamide is sourced from PubChem (CID 70029436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).