3-[1-[(2R)-3-(4-chlorophenyl)-2-[2-(3-methylimidazol-4-yl)ethylcarbamothioylamino]propanoyl]-4-cyclohexylpiperidin-4-yl]propanoic acid

C30H42ClN5O3S — CID 71604139

IUPAC3-[1-[(2R)-3-(4-chlorophenyl)-2-[2-(3-methylimidazol-4-yl)ethylcarbamothioylamino]propanoyl]-4-cyclohexylpiperidin-4-yl]propanoic acid
SMILESCn1cncc1CCNC(=S)N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCC(CCC(=O)O)(C2CCCCC2)CC1
InChIInChI=1S/C30H42ClN5O3S/c1-35-21-32-20-25(35)12-16-33-29(40)34-26(19-22-7-9-24(31)10-8-22)28(39)36-17-14-30(15-18-36,13-11-27(37)38)23-5-3-2-4-6-23/h7-10,20-21,23,26H,2-6,11-19H2,1H3,(H,37,38)(H2,33,34,40)/t26-/m1/s1
InChIKeyBWRFLEINRLWDDE-AREMUKBSSA-N
MW588.22 g/mol
LogP4.75
Rot. Bonds11

About 3-[1-[(2R)-3-(4-chlorophenyl)-2-[2-(3-methylimidazol-4-yl)ethylcarbamothioylamino]propanoyl]-4-cyclohexylpiperidin-4-yl]propanoic acid

3-[1-[(2R)-3-(4-chlorophenyl)-2-[2-(3-methylimidazol-4-yl)ethylcarbamothioylamino]propanoyl]-4-cyclohexylpiperidin-4-yl]propanoic acid (PubChem CID 71604139) has the molecular formula C30H42ClN5O3S and a molecular weight of 588.22 g/mol. Its IUPAC name is 3-[1-[(2R)-3-(4-chlorophenyl)-2-[2-(3-methylimidazol-4-yl)ethylcarbamothioylamino]propanoyl]-4-cyclohexylpiperidin-4-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-[(2R)-3-(4-chlorophenyl)-2-[2-(3-methylimidazol-4-yl)ethylcarbamothioylamino]propanoyl]-4-cyclohexylpiperidin-4-yl]propanoic acid
PubChem CID71604139
Molecular FormulaC30H42ClN5O3S
Molecular Weight588.22 g/mol
Exact Mass587.27
IUPAC Name3-[1-[(2R)-3-(4-chlorophenyl)-2-[2-(3-methylimidazol-4-yl)ethylcarbamothioylamino]propanoyl]-4-cyclohexylpiperidin-4-yl]propanoic acid
SMILESCn1cncc1CCNC(=S)N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCC(CCC(=O)O)(C2CCCCC2)CC1
InChIInChI=1S/C30H42ClN5O3S/c1-35-21-32-20-25(35)12-16-33-29(40)34-26(19-22-7-9-24(31)10-8-22)28(39)36-17-14-30(15-18-36,13-11-27(37)38)23-5-3-2-4-6-23/h7-10,20-21,23,26H,2-6,11-19H2,1H3,(H,37,38)(H2,33,34,40)/t26-/m1/s1
InChIKeyBWRFLEINRLWDDE-AREMUKBSSA-N
XLogP4.75
TPSA99.49 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.22
LogP ≤ 54.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[(2R)-3-(4-chlorophenyl)-2-[2-(3-methylimidazol-4-yl)ethylcarbamothioylamino]propanoyl]-4-cyclohexylpiperidin-4-yl]propanoic acid?
The IUPAC name of 3-[1-[(2R)-3-(4-chlorophenyl)-2-[2-(3-methylimidazol-4-yl)ethylcarbamothioylamino]propanoyl]-4-cyclohexylpiperidin-4-yl]propanoic acid (CID 71604139) is 3-[1-[(2R)-3-(4-chlorophenyl)-2-[2-(3-methylimidazol-4-yl)ethylcarbamothioylamino]propanoyl]-4-cyclohexylpiperidin-4-yl]propanoic acid.
What is the SMILES notation for 3-[1-[(2R)-3-(4-chlorophenyl)-2-[2-(3-methylimidazol-4-yl)ethylcarbamothioylamino]propanoyl]-4-cyclohexylpiperidin-4-yl]propanoic acid?
The canonical SMILES for 3-[1-[(2R)-3-(4-chlorophenyl)-2-[2-(3-methylimidazol-4-yl)ethylcarbamothioylamino]propanoyl]-4-cyclohexylpiperidin-4-yl]propanoic acid is Cn1cncc1CCNC(=S)N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCC(CCC(=O)O)(C2CCCCC2)CC1.
What is the InChIKey of 3-[1-[(2R)-3-(4-chlorophenyl)-2-[2-(3-methylimidazol-4-yl)ethylcarbamothioylamino]propanoyl]-4-cyclohexylpiperidin-4-yl]propanoic acid?
The InChIKey is BWRFLEINRLWDDE-AREMUKBSSA-N. The full InChI is InChI=1S/C30H42ClN5O3S/c1-35-21-32-20-25(35)12-16-33-29(40)34-26(19-22-7-9-24(31)10-8-22)28(39)36-17-14-30(15-18-36,13-11-27(37)38)23-5-3-2-4-6-23/h7-10,20-21,23,26H,2-6,11-19H2,1H3,(H,37,38)(H2,33,34,40)/t26-/m1/s1.
What are the key properties of 3-[1-[(2R)-3-(4-chlorophenyl)-2-[2-(3-methylimidazol-4-yl)ethylcarbamothioylamino]propanoyl]-4-cyclohexylpiperidin-4-yl]propanoic acid?
3-[1-[(2R)-3-(4-chlorophenyl)-2-[2-(3-methylimidazol-4-yl)ethylcarbamothioylamino]propanoyl]-4-cyclohexylpiperidin-4-yl]propanoic acid has a molecular weight of 588.22 g/mol, XLogP of 4.75, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(2R)-3-(4-chlorophenyl)-2-[2-(3-methylimidazol-4-yl)ethylcarbamothioylamino]propanoyl]-4-cyclohexylpiperidin-4-yl]propanoic acid is sourced from PubChem (CID 71604139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).