4-methyl-N-[2-[(3-methyl-4-oxopentyl)amino]-2-oxoethyl]-2-(propanoylamino)pentanamide;2-methylpropane;propane;toluene

C31H57N3O4 — CID 178118389

IUPAC4-methyl-N-[2-[(3-methyl-4-oxopentyl)amino]-2-oxoethyl]-2-(propanoylamino)pentanamide;2-methylpropane;propane;toluene
SMILESCC(C)C.CCC.CCC(=O)NC(CC(C)C)C(=O)NCC(=O)NCCC(C)C(C)=O.Cc1ccccc1
InChIInChI=1S/C17H31N3O4.C7H8.C4H10.C3H8/c1-6-15(22)20-14(9-11(2)3)17(24)19-10-16(23)18-8-7-12(4)13(5)21;1-7-5-3-2-4-6-7;1-4(2)3;1-3-2/h11-12,14H,6-10H2,1-5H3,(H,18,23)(H,19,24)(H,20,22);2-6H,1H3;4H,1-3H3;3H2,1-2H3
InChIKeyUODLDCGJWZPZBO-UHFFFAOYSA-N
MW535.81 g/mol
LogP5.85
Rot. Bonds11

About 4-methyl-N-[2-[(3-methyl-4-oxopentyl)amino]-2-oxoethyl]-2-(propanoylamino)pentanamide;2-methylpropane;propane;toluene

4-methyl-N-[2-[(3-methyl-4-oxopentyl)amino]-2-oxoethyl]-2-(propanoylamino)pentanamide;2-methylpropane;propane;toluene (PubChem CID 178118389) has the molecular formula C31H57N3O4 and a molecular weight of 535.81 g/mol. Its IUPAC name is 4-methyl-N-[2-[(3-methyl-4-oxopentyl)amino]-2-oxoethyl]-2-(propanoylamino)pentanamide;2-methylpropane;propane;toluene.

Molecular Properties

Compound Name4-methyl-N-[2-[(3-methyl-4-oxopentyl)amino]-2-oxoethyl]-2-(propanoylamino)pentanamide;2-methylpropane;propane;toluene
PubChem CID178118389
Molecular FormulaC31H57N3O4
Molecular Weight535.81 g/mol
Exact Mass535.43
IUPAC Name4-methyl-N-[2-[(3-methyl-4-oxopentyl)amino]-2-oxoethyl]-2-(propanoylamino)pentanamide;2-methylpropane;propane;toluene
SMILESCC(C)C.CCC.CCC(=O)NC(CC(C)C)C(=O)NCC(=O)NCCC(C)C(C)=O.Cc1ccccc1
InChIInChI=1S/C17H31N3O4.C7H8.C4H10.C3H8/c1-6-15(22)20-14(9-11(2)3)17(24)19-10-16(23)18-8-7-12(4)13(5)21;1-7-5-3-2-4-6-7;1-4(2)3;1-3-2/h11-12,14H,6-10H2,1-5H3,(H,18,23)(H,19,24)(H,20,22);2-6H,1H3;4H,1-3H3;3H2,1-2H3
InChIKeyUODLDCGJWZPZBO-UHFFFAOYSA-N
XLogP5.85
TPSA104.37 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.81
LogP ≤ 55.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[2-[(3-methyl-4-oxopentyl)amino]-2-oxoethyl]-2-(propanoylamino)pentanamide;2-methylpropane;propane;toluene?
The IUPAC name of 4-methyl-N-[2-[(3-methyl-4-oxopentyl)amino]-2-oxoethyl]-2-(propanoylamino)pentanamide;2-methylpropane;propane;toluene (CID 178118389) is 4-methyl-N-[2-[(3-methyl-4-oxopentyl)amino]-2-oxoethyl]-2-(propanoylamino)pentanamide;2-methylpropane;propane;toluene.
What is the SMILES notation for 4-methyl-N-[2-[(3-methyl-4-oxopentyl)amino]-2-oxoethyl]-2-(propanoylamino)pentanamide;2-methylpropane;propane;toluene?
The canonical SMILES for 4-methyl-N-[2-[(3-methyl-4-oxopentyl)amino]-2-oxoethyl]-2-(propanoylamino)pentanamide;2-methylpropane;propane;toluene is CC(C)C.CCC.CCC(=O)NC(CC(C)C)C(=O)NCC(=O)NCCC(C)C(C)=O.Cc1ccccc1.
What is the InChIKey of 4-methyl-N-[2-[(3-methyl-4-oxopentyl)amino]-2-oxoethyl]-2-(propanoylamino)pentanamide;2-methylpropane;propane;toluene?
The InChIKey is UODLDCGJWZPZBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31N3O4.C7H8.C4H10.C3H8/c1-6-15(22)20-14(9-11(2)3)17(24)19-10-16(23)18-8-7-12(4)13(5)21;1-7-5-3-2-4-6-7;1-4(2)3;1-3-2/h11-12,14H,6-10H2,1-5H3,(H,18,23)(H,19,24)(H,20,22);2-6H,1H3;4H,1-3H3;3H2,1-2H3.
What are the key properties of 4-methyl-N-[2-[(3-methyl-4-oxopentyl)amino]-2-oxoethyl]-2-(propanoylamino)pentanamide;2-methylpropane;propane;toluene?
4-methyl-N-[2-[(3-methyl-4-oxopentyl)amino]-2-oxoethyl]-2-(propanoylamino)pentanamide;2-methylpropane;propane;toluene has a molecular weight of 535.81 g/mol, XLogP of 5.85, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[2-[(3-methyl-4-oxopentyl)amino]-2-oxoethyl]-2-(propanoylamino)pentanamide;2-methylpropane;propane;toluene is sourced from PubChem (CID 178118389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).