2-(cyclohexylmethyl)-N-(1,3-diamino-1-oxopropan-2-yl)-4-morpholin-4-yl-4-oxobutanamide;2,2,2-trifluoroacetic acid

C20H33F3N4O6 — CID 86583981

IUPAC2-(cyclohexylmethyl)-N-(1,3-diamino-1-oxopropan-2-yl)-4-morpholin-4-yl-4-oxobutanamide;2,2,2-trifluoroacetic acid
SMILESNCC(NC(=O)C(CC(=O)N1CCOCC1)CC1CCCCC1)C(N)=O.O=C(O)C(F)(F)F
InChIInChI=1S/C18H32N4O4.C2HF3O2/c19-12-15(17(20)24)21-18(25)14(10-13-4-2-1-3-5-13)11-16(23)22-6-8-26-9-7-22;3-2(4,5)1(6)7/h13-15H,1-12,19H2,(H2,20,24)(H,21,25);(H,6,7)
InChIKeyKTCUGINPIXOISN-UHFFFAOYSA-N
MW482.50 g/mol
LogP0.38
Rot. Bonds8

About 2-(cyclohexylmethyl)-N-(1,3-diamino-1-oxopropan-2-yl)-4-morpholin-4-yl-4-oxobutanamide;2,2,2-trifluoroacetic acid

2-(cyclohexylmethyl)-N-(1,3-diamino-1-oxopropan-2-yl)-4-morpholin-4-yl-4-oxobutanamide;2,2,2-trifluoroacetic acid (PubChem CID 86583981) has the molecular formula C20H33F3N4O6 and a molecular weight of 482.50 g/mol. Its IUPAC name is 2-(cyclohexylmethyl)-N-(1,3-diamino-1-oxopropan-2-yl)-4-morpholin-4-yl-4-oxobutanamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-(cyclohexylmethyl)-N-(1,3-diamino-1-oxopropan-2-yl)-4-morpholin-4-yl-4-oxobutanamide;2,2,2-trifluoroacetic acid
PubChem CID86583981
Molecular FormulaC20H33F3N4O6
Molecular Weight482.50 g/mol
Exact Mass482.24
IUPAC Name2-(cyclohexylmethyl)-N-(1,3-diamino-1-oxopropan-2-yl)-4-morpholin-4-yl-4-oxobutanamide;2,2,2-trifluoroacetic acid
SMILESNCC(NC(=O)C(CC(=O)N1CCOCC1)CC1CCCCC1)C(N)=O.O=C(O)C(F)(F)F
InChIInChI=1S/C18H32N4O4.C2HF3O2/c19-12-15(17(20)24)21-18(25)14(10-13-4-2-1-3-5-13)11-16(23)22-6-8-26-9-7-22;3-2(4,5)1(6)7/h13-15H,1-12,19H2,(H2,20,24)(H,21,25);(H,6,7)
InChIKeyKTCUGINPIXOISN-UHFFFAOYSA-N
XLogP0.38
TPSA165.05 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.50
LogP ≤ 50.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(cyclohexylmethyl)-N-(1,3-diamino-1-oxopropan-2-yl)-4-morpholin-4-yl-4-oxobutanamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-(cyclohexylmethyl)-N-(1,3-diamino-1-oxopropan-2-yl)-4-morpholin-4-yl-4-oxobutanamide;2,2,2-trifluoroacetic acid (CID 86583981) is 2-(cyclohexylmethyl)-N-(1,3-diamino-1-oxopropan-2-yl)-4-morpholin-4-yl-4-oxobutanamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-(cyclohexylmethyl)-N-(1,3-diamino-1-oxopropan-2-yl)-4-morpholin-4-yl-4-oxobutanamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-(cyclohexylmethyl)-N-(1,3-diamino-1-oxopropan-2-yl)-4-morpholin-4-yl-4-oxobutanamide;2,2,2-trifluoroacetic acid is NCC(NC(=O)C(CC(=O)N1CCOCC1)CC1CCCCC1)C(N)=O.O=C(O)C(F)(F)F.
What is the InChIKey of 2-(cyclohexylmethyl)-N-(1,3-diamino-1-oxopropan-2-yl)-4-morpholin-4-yl-4-oxobutanamide;2,2,2-trifluoroacetic acid?
The InChIKey is KTCUGINPIXOISN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32N4O4.C2HF3O2/c19-12-15(17(20)24)21-18(25)14(10-13-4-2-1-3-5-13)11-16(23)22-6-8-26-9-7-22;3-2(4,5)1(6)7/h13-15H,1-12,19H2,(H2,20,24)(H,21,25);(H,6,7).
What are the key properties of 2-(cyclohexylmethyl)-N-(1,3-diamino-1-oxopropan-2-yl)-4-morpholin-4-yl-4-oxobutanamide;2,2,2-trifluoroacetic acid?
2-(cyclohexylmethyl)-N-(1,3-diamino-1-oxopropan-2-yl)-4-morpholin-4-yl-4-oxobutanamide;2,2,2-trifluoroacetic acid has a molecular weight of 482.50 g/mol, XLogP of 0.38, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclohexylmethyl)-N-(1,3-diamino-1-oxopropan-2-yl)-4-morpholin-4-yl-4-oxobutanamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 86583981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).