N-[1-[ethyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]-2-methoxybenzamide

C20H31N3O4S — CID 4840159

IUPACN-[1-[ethyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]-2-methoxybenzamide
SMILESCCN(CC(=O)NC(C)C)C(=O)C(CCSC)NC(=O)c1ccccc1OC
InChIInChI=1S/C20H31N3O4S/c1-6-23(13-18(24)21-14(2)3)20(26)16(11-12-28-5)22-19(25)15-9-7-8-10-17(15)27-4/h7-10,14,16H,6,11-13H2,1-5H3,(H,21,24)(H,22,25)
InChIKeyQKKYTNCTLYIIEO-UHFFFAOYSA-N
MW409.55 g/mol
LogP1.92
Rot. Bonds11

About N-[1-[ethyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]-2-methoxybenzamide

N-[1-[ethyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]-2-methoxybenzamide (PubChem CID 4840159) has the molecular formula C20H31N3O4S and a molecular weight of 409.55 g/mol. Its IUPAC name is N-[1-[ethyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]-2-methoxybenzamide.

Molecular Properties

Compound NameN-[1-[ethyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]-2-methoxybenzamide
PubChem CID4840159
Molecular FormulaC20H31N3O4S
Molecular Weight409.55 g/mol
Exact Mass409.20
IUPAC NameN-[1-[ethyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]-2-methoxybenzamide
SMILESCCN(CC(=O)NC(C)C)C(=O)C(CCSC)NC(=O)c1ccccc1OC
InChIInChI=1S/C20H31N3O4S/c1-6-23(13-18(24)21-14(2)3)20(26)16(11-12-28-5)22-19(25)15-9-7-8-10-17(15)27-4/h7-10,14,16H,6,11-13H2,1-5H3,(H,21,24)(H,22,25)
InChIKeyQKKYTNCTLYIIEO-UHFFFAOYSA-N
XLogP1.92
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.55
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[1-[ethyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]-2-methoxybenzamide?
The IUPAC name of N-[1-[ethyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]-2-methoxybenzamide (CID 4840159) is N-[1-[ethyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]-2-methoxybenzamide.
What is the SMILES notation for N-[1-[ethyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]-2-methoxybenzamide?
The canonical SMILES for N-[1-[ethyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]-2-methoxybenzamide is CCN(CC(=O)NC(C)C)C(=O)C(CCSC)NC(=O)c1ccccc1OC.
What is the InChIKey of N-[1-[ethyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]-2-methoxybenzamide?
The InChIKey is QKKYTNCTLYIIEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3O4S/c1-6-23(13-18(24)21-14(2)3)20(26)16(11-12-28-5)22-19(25)15-9-7-8-10-17(15)27-4/h7-10,14,16H,6,11-13H2,1-5H3,(H,21,24)(H,22,25).
What are the key properties of N-[1-[ethyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]-2-methoxybenzamide?
N-[1-[ethyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]-2-methoxybenzamide has a molecular weight of 409.55 g/mol, XLogP of 1.92, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[ethyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]-2-methoxybenzamide is sourced from PubChem (CID 4840159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).