2-amino-N-[2-[[5-(methylcarbamoylamino)-2-[(4-methylsulfanylbenzoyl)amino]cyclohexyl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide

C26H31F3N6O4S — CID 44570713

IUPAC2-amino-N-[2-[[5-(methylcarbamoylamino)-2-[(4-methylsulfanylbenzoyl)amino]cyclohexyl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide
SMILESCNC(=O)NC1CCC(NC(=O)c2ccc(SC)cc2)C(NC(=O)CNC(=O)c2cc(C(F)(F)F)ccc2N)C1
InChIInChI=1S/C26H31F3N6O4S/c1-31-25(39)33-16-6-10-20(35-23(37)14-3-7-17(40-2)8-4-14)21(12-16)34-22(36)13-32-24(38)18-11-15(26(27,28)29)5-9-19(18)30/h3-5,7-9,11,16,20-21H,6,10,12-13,30H2,1-2H3,(H,32,38)(H,34,36)(H,35,37)(H2,31,33,39)
InChIKeyMDZATLTZIQXOBU-UHFFFAOYSA-N
MW580.63 g/mol
LogP2.50
Rot. Bonds8

About 2-amino-N-[2-[[5-(methylcarbamoylamino)-2-[(4-methylsulfanylbenzoyl)amino]cyclohexyl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide

2-amino-N-[2-[[5-(methylcarbamoylamino)-2-[(4-methylsulfanylbenzoyl)amino]cyclohexyl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide (PubChem CID 44570713) has the molecular formula C26H31F3N6O4S and a molecular weight of 580.63 g/mol. Its IUPAC name is 2-amino-N-[2-[[5-(methylcarbamoylamino)-2-[(4-methylsulfanylbenzoyl)amino]cyclohexyl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name2-amino-N-[2-[[5-(methylcarbamoylamino)-2-[(4-methylsulfanylbenzoyl)amino]cyclohexyl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide
PubChem CID44570713
Molecular FormulaC26H31F3N6O4S
Molecular Weight580.63 g/mol
Exact Mass580.21
IUPAC Name2-amino-N-[2-[[5-(methylcarbamoylamino)-2-[(4-methylsulfanylbenzoyl)amino]cyclohexyl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide
SMILESCNC(=O)NC1CCC(NC(=O)c2ccc(SC)cc2)C(NC(=O)CNC(=O)c2cc(C(F)(F)F)ccc2N)C1
InChIInChI=1S/C26H31F3N6O4S/c1-31-25(39)33-16-6-10-20(35-23(37)14-3-7-17(40-2)8-4-14)21(12-16)34-22(36)13-32-24(38)18-11-15(26(27,28)29)5-9-19(18)30/h3-5,7-9,11,16,20-21H,6,10,12-13,30H2,1-2H3,(H,32,38)(H,34,36)(H,35,37)(H2,31,33,39)
InChIKeyMDZATLTZIQXOBU-UHFFFAOYSA-N
XLogP2.50
TPSA154.45 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.63
LogP ≤ 52.50
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-amino-N-[2-[[5-(methylcarbamoylamino)-2-[(4-methylsulfanylbenzoyl)amino]cyclohexyl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[2-[[5-(methylcarbamoylamino)-2-[(4-methylsulfanylbenzoyl)amino]cyclohexyl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide?
The IUPAC name of 2-amino-N-[2-[[5-(methylcarbamoylamino)-2-[(4-methylsulfanylbenzoyl)amino]cyclohexyl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide (CID 44570713) is 2-amino-N-[2-[[5-(methylcarbamoylamino)-2-[(4-methylsulfanylbenzoyl)amino]cyclohexyl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide.
What is the SMILES notation for 2-amino-N-[2-[[5-(methylcarbamoylamino)-2-[(4-methylsulfanylbenzoyl)amino]cyclohexyl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide?
The canonical SMILES for 2-amino-N-[2-[[5-(methylcarbamoylamino)-2-[(4-methylsulfanylbenzoyl)amino]cyclohexyl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide is CNC(=O)NC1CCC(NC(=O)c2ccc(SC)cc2)C(NC(=O)CNC(=O)c2cc(C(F)(F)F)ccc2N)C1.
What is the InChIKey of 2-amino-N-[2-[[5-(methylcarbamoylamino)-2-[(4-methylsulfanylbenzoyl)amino]cyclohexyl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide?
The InChIKey is MDZATLTZIQXOBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31F3N6O4S/c1-31-25(39)33-16-6-10-20(35-23(37)14-3-7-17(40-2)8-4-14)21(12-16)34-22(36)13-32-24(38)18-11-15(26(27,28)29)5-9-19(18)30/h3-5,7-9,11,16,20-21H,6,10,12-13,30H2,1-2H3,(H,32,38)(H,34,36)(H,35,37)(H2,31,33,39).
What are the key properties of 2-amino-N-[2-[[5-(methylcarbamoylamino)-2-[(4-methylsulfanylbenzoyl)amino]cyclohexyl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide?
2-amino-N-[2-[[5-(methylcarbamoylamino)-2-[(4-methylsulfanylbenzoyl)amino]cyclohexyl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide has a molecular weight of 580.63 g/mol, XLogP of 2.50, 8 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[2-[[5-(methylcarbamoylamino)-2-[(4-methylsulfanylbenzoyl)amino]cyclohexyl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 44570713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).