ethyl (3S,4S)-5-cyclohexyl-4-(dibenzylamino)-3-hydroxypentanoate

C27H37NO3 — CID 14463507

IUPACethyl (3S,4S)-5-cyclohexyl-4-(dibenzylamino)-3-hydroxypentanoate
SMILESCCOC(=O)C[C@H](O)[C@H](CC1CCCCC1)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C27H37NO3/c1-2-31-27(30)19-26(29)25(18-22-12-6-3-7-13-22)28(20-23-14-8-4-9-15-23)21-24-16-10-5-11-17-24/h4-5,8-11,14-17,22,25-26,29H,2-3,6-7,12-13,18-21H2,1H3/t25-,26-/m0/s1
InChIKeyJBKFBEKWFYGESY-UIOOFZCWSA-N
MW423.60 g/mol
LogP5.34
Rot. Bonds11

About ethyl (3S,4S)-5-cyclohexyl-4-(dibenzylamino)-3-hydroxypentanoate

ethyl (3S,4S)-5-cyclohexyl-4-(dibenzylamino)-3-hydroxypentanoate (PubChem CID 14463507) has the molecular formula C27H37NO3 and a molecular weight of 423.60 g/mol. Its IUPAC name is ethyl (3S,4S)-5-cyclohexyl-4-(dibenzylamino)-3-hydroxypentanoate.

Molecular Properties

Compound Nameethyl (3S,4S)-5-cyclohexyl-4-(dibenzylamino)-3-hydroxypentanoate
PubChem CID14463507
Molecular FormulaC27H37NO3
Molecular Weight423.60 g/mol
Exact Mass423.28
IUPAC Nameethyl (3S,4S)-5-cyclohexyl-4-(dibenzylamino)-3-hydroxypentanoate
SMILESCCOC(=O)C[C@H](O)[C@H](CC1CCCCC1)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C27H37NO3/c1-2-31-27(30)19-26(29)25(18-22-12-6-3-7-13-22)28(20-23-14-8-4-9-15-23)21-24-16-10-5-11-17-24/h4-5,8-11,14-17,22,25-26,29H,2-3,6-7,12-13,18-21H2,1H3/t25-,26-/m0/s1
InChIKeyJBKFBEKWFYGESY-UIOOFZCWSA-N
XLogP5.34
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.60
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl (3S,4S)-5-cyclohexyl-4-(dibenzylamino)-3-hydroxypentanoate?
The IUPAC name of ethyl (3S,4S)-5-cyclohexyl-4-(dibenzylamino)-3-hydroxypentanoate (CID 14463507) is ethyl (3S,4S)-5-cyclohexyl-4-(dibenzylamino)-3-hydroxypentanoate.
What is the SMILES notation for ethyl (3S,4S)-5-cyclohexyl-4-(dibenzylamino)-3-hydroxypentanoate?
The canonical SMILES for ethyl (3S,4S)-5-cyclohexyl-4-(dibenzylamino)-3-hydroxypentanoate is CCOC(=O)C[C@H](O)[C@H](CC1CCCCC1)N(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of ethyl (3S,4S)-5-cyclohexyl-4-(dibenzylamino)-3-hydroxypentanoate?
The InChIKey is JBKFBEKWFYGESY-UIOOFZCWSA-N. The full InChI is InChI=1S/C27H37NO3/c1-2-31-27(30)19-26(29)25(18-22-12-6-3-7-13-22)28(20-23-14-8-4-9-15-23)21-24-16-10-5-11-17-24/h4-5,8-11,14-17,22,25-26,29H,2-3,6-7,12-13,18-21H2,1H3/t25-,26-/m0/s1.
What are the key properties of ethyl (3S,4S)-5-cyclohexyl-4-(dibenzylamino)-3-hydroxypentanoate?
ethyl (3S,4S)-5-cyclohexyl-4-(dibenzylamino)-3-hydroxypentanoate has a molecular weight of 423.60 g/mol, XLogP of 5.34, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S,4S)-5-cyclohexyl-4-(dibenzylamino)-3-hydroxypentanoate is sourced from PubChem (CID 14463507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).