N-[1-[[1-[[1-(2,3-dihydro-1H-inden-1-ylamino)-4-methyl-1,2-dioxopentan-3-yl]amino]-1-oxopropan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]benzamide

C31H40N4O5 — CID 77473252

About N-[1-[[1-[[1-(2,3-dihydro-1H-inden-1-ylamino)-4-methyl-1,2-dioxopentan-3-yl]amino]-1-oxopropan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]benzamide

N-[1-[[1-[[1-(2,3-dihydro-1H-inden-1-ylamino)-4-methyl-1,2-dioxopentan-3-yl]amino]-1-oxopropan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]benzamide (PubChem CID 77473252) has the molecular formula C31H40N4O5 and a molecular weight of 548.68 g/mol. Its IUPAC name is N-[1-[[1-[[1-(2,3-dihydro-1H-inden-1-ylamino)-4-methyl-1,2-dioxopentan-3-yl]amino]-1-oxopropan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[1-[[1-[[1-(2,3-dihydro-1H-inden-1-ylamino)-4-methyl-1,2-dioxopentan-3-yl]amino]-1-oxopropan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]benzamide
• PubChem CID: 77473252
• Molecular Formula: C31H40N4O5
• Molecular Weight: 548.68 g/mol
• Exact Mass: 548.30
• IUPAC Name: N-[1-[[1-[[1-(2,3-dihydro-1H-inden-1-ylamino)-4-methyl-1,2-dioxopentan-3-yl]amino]-1-oxopropan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]benzamide
• SMILES: CC(NC(=O)C(NC(=O)c1ccccc1)C(C)(C)C)C(=O)NC(C(=O)C(=O)NC1CCc2ccccc21)C(C)C
• InChI: InChI=1S/C31H40N4O5/c1-18(2)24(25(36)29(39)33-23-17-16-20-12-10-11-15-22(20)23)34-27(37)19(3)32-30(40)26(31(4,5)6)35-28(38)21-13-8-7-9-14-21/h7-15,18-19,23-24,26H,16-17H2,1-6H3,(H,32,40)(H,33,39)(H,34,37)(H,35,38)
• InChIKey: WGJPPZNLROULJO-UHFFFAOYSA-N
• XLogP: 2.85
• TPSA: 133.47 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.68
LogP ≤ 5	2.85
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-[1-[[1-[[1-(2,3-dihydro-1H-inden-1-ylamino)-4-methyl-1,2-dioxopentan-3-yl]amino]-1-oxopropan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]benzamide?

The IUPAC name of N-[1-[[1-[[1-(2,3-dihydro-1H-inden-1-ylamino)-4-methyl-1,2-dioxopentan-3-yl]amino]-1-oxopropan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]benzamide (CID 77473252) is N-[1-[[1-[[1-(2,3-dihydro-1H-inden-1-ylamino)-4-methyl-1,2-dioxopentan-3-yl]amino]-1-oxopropan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]benzamide.

What is the SMILES notation for N-[1-[[1-[[1-(2,3-dihydro-1H-inden-1-ylamino)-4-methyl-1,2-dioxopentan-3-yl]amino]-1-oxopropan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]benzamide?

The canonical SMILES for N-[1-[[1-[[1-(2,3-dihydro-1H-inden-1-ylamino)-4-methyl-1,2-dioxopentan-3-yl]amino]-1-oxopropan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]benzamide is CC(NC(=O)C(NC(=O)c1ccccc1)C(C)(C)C)C(=O)NC(C(=O)C(=O)NC1CCc2ccccc21)C(C)C.

What is the InChIKey of N-[1-[[1-[[1-(2,3-dihydro-1H-inden-1-ylamino)-4-methyl-1,2-dioxopentan-3-yl]amino]-1-oxopropan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]benzamide?

The InChIKey is WGJPPZNLROULJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40N4O5/c1-18(2)24(25(36)29(39)33-23-17-16-20-12-10-11-15-22(20)23)34-27(37)19(3)32-30(40)26(31(4,5)6)35-28(38)21-13-8-7-9-14-21/h7-15,18-19,23-24,26H,16-17H2,1-6H3,(H,32,40)(H,33,39)(H,34,37)(H,35,38).

What are the key properties of N-[1-[[1-[[1-(2,3-dihydro-1H-inden-1-ylamino)-4-methyl-1,2-dioxopentan-3-yl]amino]-1-oxopropan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]benzamide?

N-[1-[[1-[[1-(2,3-dihydro-1H-inden-1-ylamino)-4-methyl-1,2-dioxopentan-3-yl]amino]-1-oxopropan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]benzamide has a molecular weight of 548.68 g/mol, XLogP of 2.85, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[[1-[[1-(2,3-dihydro-1H-inden-1-ylamino)-4-methyl-1,2-dioxopentan-3-yl]amino]-1-oxopropan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]benzamide is sourced from PubChem (CID 77473252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).