N-cyclohexyl-2-[cyclopentyl-[2-[2-(4-methylanilino)-2-oxoethyl]sulfinylacetyl]amino]propanamide

C25H37N3O4S — CID 646813

IUPACN-cyclohexyl-2-[cyclopentyl-[2-[2-(4-methylanilino)-2-oxoethyl]sulfinylacetyl]amino]propanamide
SMILESCc1ccc(NC(=O)CS(=O)CC(=O)N(C2CCCC2)C(C)C(=O)NC2CCCCC2)cc1
InChIInChI=1S/C25H37N3O4S/c1-18-12-14-21(15-13-18)26-23(29)16-33(32)17-24(30)28(22-10-6-7-11-22)19(2)25(31)27-20-8-4-3-5-9-20/h12-15,19-20,22H,3-11,16-17H2,1-2H3,(H,26,29)(H,27,31)
InChIKeyHOOKKBKJFAPFCK-UHFFFAOYSA-N
MW475.66 g/mol
LogP3.29
Rot. Bonds9

About N-cyclohexyl-2-[cyclopentyl-[2-[2-(4-methylanilino)-2-oxoethyl]sulfinylacetyl]amino]propanamide

N-cyclohexyl-2-[cyclopentyl-[2-[2-(4-methylanilino)-2-oxoethyl]sulfinylacetyl]amino]propanamide (PubChem CID 646813) has the molecular formula C25H37N3O4S and a molecular weight of 475.66 g/mol. Its IUPAC name is N-cyclohexyl-2-[cyclopentyl-[2-[2-(4-methylanilino)-2-oxoethyl]sulfinylacetyl]amino]propanamide.

Molecular Properties

Compound NameN-cyclohexyl-2-[cyclopentyl-[2-[2-(4-methylanilino)-2-oxoethyl]sulfinylacetyl]amino]propanamide
PubChem CID646813
Molecular FormulaC25H37N3O4S
Molecular Weight475.66 g/mol
Exact Mass475.25
IUPAC NameN-cyclohexyl-2-[cyclopentyl-[2-[2-(4-methylanilino)-2-oxoethyl]sulfinylacetyl]amino]propanamide
SMILESCc1ccc(NC(=O)CS(=O)CC(=O)N(C2CCCC2)C(C)C(=O)NC2CCCCC2)cc1
InChIInChI=1S/C25H37N3O4S/c1-18-12-14-21(15-13-18)26-23(29)16-33(32)17-24(30)28(22-10-6-7-11-22)19(2)25(31)27-20-8-4-3-5-9-20/h12-15,19-20,22H,3-11,16-17H2,1-2H3,(H,26,29)(H,27,31)
InChIKeyHOOKKBKJFAPFCK-UHFFFAOYSA-N
XLogP3.29
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.66
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-2-[cyclopentyl-[2-[2-(4-methylanilino)-2-oxoethyl]sulfinylacetyl]amino]propanamide?
The IUPAC name of N-cyclohexyl-2-[cyclopentyl-[2-[2-(4-methylanilino)-2-oxoethyl]sulfinylacetyl]amino]propanamide (CID 646813) is N-cyclohexyl-2-[cyclopentyl-[2-[2-(4-methylanilino)-2-oxoethyl]sulfinylacetyl]amino]propanamide.
What is the SMILES notation for N-cyclohexyl-2-[cyclopentyl-[2-[2-(4-methylanilino)-2-oxoethyl]sulfinylacetyl]amino]propanamide?
The canonical SMILES for N-cyclohexyl-2-[cyclopentyl-[2-[2-(4-methylanilino)-2-oxoethyl]sulfinylacetyl]amino]propanamide is Cc1ccc(NC(=O)CS(=O)CC(=O)N(C2CCCC2)C(C)C(=O)NC2CCCCC2)cc1.
What is the InChIKey of N-cyclohexyl-2-[cyclopentyl-[2-[2-(4-methylanilino)-2-oxoethyl]sulfinylacetyl]amino]propanamide?
The InChIKey is HOOKKBKJFAPFCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37N3O4S/c1-18-12-14-21(15-13-18)26-23(29)16-33(32)17-24(30)28(22-10-6-7-11-22)19(2)25(31)27-20-8-4-3-5-9-20/h12-15,19-20,22H,3-11,16-17H2,1-2H3,(H,26,29)(H,27,31).
What are the key properties of N-cyclohexyl-2-[cyclopentyl-[2-[2-(4-methylanilino)-2-oxoethyl]sulfinylacetyl]amino]propanamide?
N-cyclohexyl-2-[cyclopentyl-[2-[2-(4-methylanilino)-2-oxoethyl]sulfinylacetyl]amino]propanamide has a molecular weight of 475.66 g/mol, XLogP of 3.29, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-2-[cyclopentyl-[2-[2-(4-methylanilino)-2-oxoethyl]sulfinylacetyl]amino]propanamide is sourced from PubChem (CID 646813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).