1-[[2-(dicyclohexylcarbamoylamino)-1,3-thiazol-5-yl]methyl]pyrrolidine-2-carboxylic acid

C22H34N4O3S — CID 76724101

IUPAC1-[[2-(dicyclohexylcarbamoylamino)-1,3-thiazol-5-yl]methyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)C1CCCN1Cc1cnc(NC(=O)N(C2CCCCC2)C2CCCCC2)s1
InChIInChI=1S/C22H34N4O3S/c27-20(28)19-12-7-13-25(19)15-18-14-23-21(30-18)24-22(29)26(16-8-3-1-4-9-16)17-10-5-2-6-11-17/h14,16-17,19H,1-13,15H2,(H,27,28)(H,23,24,29)
InChIKeyNORQJFPHFNVTCW-UHFFFAOYSA-N
MW434.61 g/mol
LogP4.69
Rot. Bonds6

About 1-[[2-(dicyclohexylcarbamoylamino)-1,3-thiazol-5-yl]methyl]pyrrolidine-2-carboxylic acid

1-[[2-(dicyclohexylcarbamoylamino)-1,3-thiazol-5-yl]methyl]pyrrolidine-2-carboxylic acid (PubChem CID 76724101) has the molecular formula C22H34N4O3S and a molecular weight of 434.61 g/mol. Its IUPAC name is 1-[[2-(dicyclohexylcarbamoylamino)-1,3-thiazol-5-yl]methyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[[2-(dicyclohexylcarbamoylamino)-1,3-thiazol-5-yl]methyl]pyrrolidine-2-carboxylic acid
PubChem CID76724101
Molecular FormulaC22H34N4O3S
Molecular Weight434.61 g/mol
Exact Mass434.24
IUPAC Name1-[[2-(dicyclohexylcarbamoylamino)-1,3-thiazol-5-yl]methyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)C1CCCN1Cc1cnc(NC(=O)N(C2CCCCC2)C2CCCCC2)s1
InChIInChI=1S/C22H34N4O3S/c27-20(28)19-12-7-13-25(19)15-18-14-23-21(30-18)24-22(29)26(16-8-3-1-4-9-16)17-10-5-2-6-11-17/h14,16-17,19H,1-13,15H2,(H,27,28)(H,23,24,29)
InChIKeyNORQJFPHFNVTCW-UHFFFAOYSA-N
XLogP4.69
TPSA85.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.61
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[[2-(dicyclohexylcarbamoylamino)-1,3-thiazol-5-yl]methyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[[2-(dicyclohexylcarbamoylamino)-1,3-thiazol-5-yl]methyl]pyrrolidine-2-carboxylic acid (CID 76724101) is 1-[[2-(dicyclohexylcarbamoylamino)-1,3-thiazol-5-yl]methyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[[2-(dicyclohexylcarbamoylamino)-1,3-thiazol-5-yl]methyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[[2-(dicyclohexylcarbamoylamino)-1,3-thiazol-5-yl]methyl]pyrrolidine-2-carboxylic acid is O=C(O)C1CCCN1Cc1cnc(NC(=O)N(C2CCCCC2)C2CCCCC2)s1.
What is the InChIKey of 1-[[2-(dicyclohexylcarbamoylamino)-1,3-thiazol-5-yl]methyl]pyrrolidine-2-carboxylic acid?
The InChIKey is NORQJFPHFNVTCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N4O3S/c27-20(28)19-12-7-13-25(19)15-18-14-23-21(30-18)24-22(29)26(16-8-3-1-4-9-16)17-10-5-2-6-11-17/h14,16-17,19H,1-13,15H2,(H,27,28)(H,23,24,29).
What are the key properties of 1-[[2-(dicyclohexylcarbamoylamino)-1,3-thiazol-5-yl]methyl]pyrrolidine-2-carboxylic acid?
1-[[2-(dicyclohexylcarbamoylamino)-1,3-thiazol-5-yl]methyl]pyrrolidine-2-carboxylic acid has a molecular weight of 434.61 g/mol, XLogP of 4.69, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(dicyclohexylcarbamoylamino)-1,3-thiazol-5-yl]methyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 76724101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).