N-[3,3-dimethyl-1-[[1-[[4-methyl-1,2-dioxo-1-(1-phenylethylamino)pentan-3-yl]amino]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]benzamide

C30H40N4O5 — CID 77473446

About N-[3,3-dimethyl-1-[[1-[[4-methyl-1,2-dioxo-1-(1-phenylethylamino)pentan-3-yl]amino]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]benzamide

N-[3,3-dimethyl-1-[[1-[[4-methyl-1,2-dioxo-1-(1-phenylethylamino)pentan-3-yl]amino]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]benzamide (PubChem CID 77473446) has the molecular formula C30H40N4O5 and a molecular weight of 536.67 g/mol. Its IUPAC name is N-[3,3-dimethyl-1-[[1-[[4-methyl-1,2-dioxo-1-(1-phenylethylamino)pentan-3-yl]amino]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[3,3-dimethyl-1-[[1-[[4-methyl-1,2-dioxo-1-(1-phenylethylamino)pentan-3-yl]amino]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]benzamide
• PubChem CID: 77473446
• Molecular Formula: C30H40N4O5
• Molecular Weight: 536.67 g/mol
• Exact Mass: 536.30
• IUPAC Name: N-[3,3-dimethyl-1-[[1-[[4-methyl-1,2-dioxo-1-(1-phenylethylamino)pentan-3-yl]amino]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]benzamide
• SMILES: CC(NC(=O)C(NC(=O)c1ccccc1)C(C)(C)C)C(=O)NC(C(=O)C(=O)NC(C)c1ccccc1)C(C)C
• InChI: InChI=1S/C30H40N4O5/c1-18(2)23(24(35)28(38)31-19(3)21-14-10-8-11-15-21)33-26(36)20(4)32-29(39)25(30(5,6)7)34-27(37)22-16-12-9-13-17-22/h8-20,23,25H,1-7H3,(H,31,38)(H,32,39)(H,33,36)(H,34,37)
• InChIKey: BPEXHHDUXKPPRN-UHFFFAOYSA-N
• XLogP: 2.92
• TPSA: 133.47 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.67
LogP ≤ 5	2.92
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3,3-dimethyl-1-[[1-[[4-methyl-1,2-dioxo-1-(1-phenylethylamino)pentan-3-yl]amino]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]benzamide?

The IUPAC name of N-[3,3-dimethyl-1-[[1-[[4-methyl-1,2-dioxo-1-(1-phenylethylamino)pentan-3-yl]amino]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]benzamide (CID 77473446) is N-[3,3-dimethyl-1-[[1-[[4-methyl-1,2-dioxo-1-(1-phenylethylamino)pentan-3-yl]amino]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]benzamide.

What is the SMILES notation for N-[3,3-dimethyl-1-[[1-[[4-methyl-1,2-dioxo-1-(1-phenylethylamino)pentan-3-yl]amino]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]benzamide?

The canonical SMILES for N-[3,3-dimethyl-1-[[1-[[4-methyl-1,2-dioxo-1-(1-phenylethylamino)pentan-3-yl]amino]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]benzamide is CC(NC(=O)C(NC(=O)c1ccccc1)C(C)(C)C)C(=O)NC(C(=O)C(=O)NC(C)c1ccccc1)C(C)C.

What is the InChIKey of N-[3,3-dimethyl-1-[[1-[[4-methyl-1,2-dioxo-1-(1-phenylethylamino)pentan-3-yl]amino]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]benzamide?

The InChIKey is BPEXHHDUXKPPRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40N4O5/c1-18(2)23(24(35)28(38)31-19(3)21-14-10-8-11-15-21)33-26(36)20(4)32-29(39)25(30(5,6)7)34-27(37)22-16-12-9-13-17-22/h8-20,23,25H,1-7H3,(H,31,38)(H,32,39)(H,33,36)(H,34,37).

What are the key properties of N-[3,3-dimethyl-1-[[1-[[4-methyl-1,2-dioxo-1-(1-phenylethylamino)pentan-3-yl]amino]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]benzamide?

N-[3,3-dimethyl-1-[[1-[[4-methyl-1,2-dioxo-1-(1-phenylethylamino)pentan-3-yl]amino]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]benzamide has a molecular weight of 536.67 g/mol, XLogP of 2.92, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3,3-dimethyl-1-[[1-[[4-methyl-1,2-dioxo-1-(1-phenylethylamino)pentan-3-yl]amino]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]benzamide is sourced from PubChem (CID 77473446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).