methyl (4S)-4-(4-cyclohexylbutanoylamino)-5-(3-phenylphenyl)sulfanylpentanoate

C28H37NO3S — CID 54056429

IUPACmethyl (4S)-4-(4-cyclohexylbutanoylamino)-5-(3-phenylphenyl)sulfanylpentanoate
SMILESCOC(=O)CC[C@@H](CSc1cccc(-c2ccccc2)c1)NC(=O)CCCC1CCCCC1
InChIInChI=1S/C28H37NO3S/c1-32-28(31)19-18-25(29-27(30)17-8-12-22-10-4-2-5-11-22)21-33-26-16-9-15-24(20-26)23-13-6-3-7-14-23/h3,6-7,9,13-16,20,22,25H,2,4-5,8,10-12,17-19,21H2,1H3,(H,29,30)/t25-/m0/s1
InChIKeyLWOZQWAEKYHGTH-VWLOTQADSA-N
MW467.68 g/mol
LogP6.63
Rot. Bonds12

About methyl (4S)-4-(4-cyclohexylbutanoylamino)-5-(3-phenylphenyl)sulfanylpentanoate

methyl (4S)-4-(4-cyclohexylbutanoylamino)-5-(3-phenylphenyl)sulfanylpentanoate (PubChem CID 54056429) has the molecular formula C28H37NO3S and a molecular weight of 467.68 g/mol. Its IUPAC name is methyl (4S)-4-(4-cyclohexylbutanoylamino)-5-(3-phenylphenyl)sulfanylpentanoate.

Molecular Properties

Compound Namemethyl (4S)-4-(4-cyclohexylbutanoylamino)-5-(3-phenylphenyl)sulfanylpentanoate
PubChem CID54056429
Molecular FormulaC28H37NO3S
Molecular Weight467.68 g/mol
Exact Mass467.25
IUPAC Namemethyl (4S)-4-(4-cyclohexylbutanoylamino)-5-(3-phenylphenyl)sulfanylpentanoate
SMILESCOC(=O)CC[C@@H](CSc1cccc(-c2ccccc2)c1)NC(=O)CCCC1CCCCC1
InChIInChI=1S/C28H37NO3S/c1-32-28(31)19-18-25(29-27(30)17-8-12-22-10-4-2-5-11-22)21-33-26-16-9-15-24(20-26)23-13-6-3-7-14-23/h3,6-7,9,13-16,20,22,25H,2,4-5,8,10-12,17-19,21H2,1H3,(H,29,30)/t25-/m0/s1
InChIKeyLWOZQWAEKYHGTH-VWLOTQADSA-N
XLogP6.63
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.68
LogP ≤ 56.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (4S)-4-(4-cyclohexylbutanoylamino)-5-(3-phenylphenyl)sulfanylpentanoate?
The IUPAC name of methyl (4S)-4-(4-cyclohexylbutanoylamino)-5-(3-phenylphenyl)sulfanylpentanoate (CID 54056429) is methyl (4S)-4-(4-cyclohexylbutanoylamino)-5-(3-phenylphenyl)sulfanylpentanoate.
What is the SMILES notation for methyl (4S)-4-(4-cyclohexylbutanoylamino)-5-(3-phenylphenyl)sulfanylpentanoate?
The canonical SMILES for methyl (4S)-4-(4-cyclohexylbutanoylamino)-5-(3-phenylphenyl)sulfanylpentanoate is COC(=O)CC[C@@H](CSc1cccc(-c2ccccc2)c1)NC(=O)CCCC1CCCCC1.
What is the InChIKey of methyl (4S)-4-(4-cyclohexylbutanoylamino)-5-(3-phenylphenyl)sulfanylpentanoate?
The InChIKey is LWOZQWAEKYHGTH-VWLOTQADSA-N. The full InChI is InChI=1S/C28H37NO3S/c1-32-28(31)19-18-25(29-27(30)17-8-12-22-10-4-2-5-11-22)21-33-26-16-9-15-24(20-26)23-13-6-3-7-14-23/h3,6-7,9,13-16,20,22,25H,2,4-5,8,10-12,17-19,21H2,1H3,(H,29,30)/t25-/m0/s1.
What are the key properties of methyl (4S)-4-(4-cyclohexylbutanoylamino)-5-(3-phenylphenyl)sulfanylpentanoate?
methyl (4S)-4-(4-cyclohexylbutanoylamino)-5-(3-phenylphenyl)sulfanylpentanoate has a molecular weight of 467.68 g/mol, XLogP of 6.63, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S)-4-(4-cyclohexylbutanoylamino)-5-(3-phenylphenyl)sulfanylpentanoate is sourced from PubChem (CID 54056429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).