N-[1-(tert-butylamino)-1-oxopropan-2-yl]-N-[(4-methoxyphenyl)methyl]-4-(2-oxobenzo[cd]indol-1-yl)butanamide

C30H35N3O4 — CID 132947465

About N-[1-(tert-butylamino)-1-oxopropan-2-yl]-N-[(4-methoxyphenyl)methyl]-4-(2-oxobenzo[cd]indol-1-yl)butanamide

N-[1-(tert-butylamino)-1-oxopropan-2-yl]-N-[(4-methoxyphenyl)methyl]-4-(2-oxobenzo[cd]indol-1-yl)butanamide (PubChem CID 132947465) has the molecular formula C30H35N3O4 and a molecular weight of 501.63 g/mol. Its IUPAC name is N-[1-(tert-butylamino)-1-oxopropan-2-yl]-N-[(4-methoxyphenyl)methyl]-4-(2-oxobenzo[cd]indol-1-yl)butanamide.

Molecular Properties

• Compound Name: N-[1-(tert-butylamino)-1-oxopropan-2-yl]-N-[(4-methoxyphenyl)methyl]-4-(2-oxobenzo[cd]indol-1-yl)butanamide
• PubChem CID: 132947465
• Molecular Formula: C30H35N3O4
• Molecular Weight: 501.63 g/mol
• Exact Mass: 501.26
• IUPAC Name: N-[1-(tert-butylamino)-1-oxopropan-2-yl]-N-[(4-methoxyphenyl)methyl]-4-(2-oxobenzo[cd]indol-1-yl)butanamide
• SMILES: COc1ccc(CN(C(=O)CCCN2C(=O)c3cccc4cccc2c34)C(C)C(=O)NC(C)(C)C)cc1
• InChI: InChI=1S/C30H35N3O4/c1-20(28(35)31-30(2,3)4)33(19-21-14-16-23(37-5)17-15-21)26(34)13-8-18-32-25-12-7-10-22-9-6-11-24(27(22)25)29(32)36/h6-7,9-12,14-17,20H,8,13,18-19H2,1-5H3,(H,31,35)
• InChIKey: XDMRLFVEVNXMRZ-UHFFFAOYSA-N
• XLogP: 4.92
• TPSA: 78.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.63
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[1-(tert-butylamino)-1-oxopropan-2-yl]-N-[(4-methoxyphenyl)methyl]-4-(2-oxobenzo[cd]indol-1-yl)butanamide?

The IUPAC name of N-[1-(tert-butylamino)-1-oxopropan-2-yl]-N-[(4-methoxyphenyl)methyl]-4-(2-oxobenzo[cd]indol-1-yl)butanamide (CID 132947465) is N-[1-(tert-butylamino)-1-oxopropan-2-yl]-N-[(4-methoxyphenyl)methyl]-4-(2-oxobenzo[cd]indol-1-yl)butanamide.

What is the SMILES notation for N-[1-(tert-butylamino)-1-oxopropan-2-yl]-N-[(4-methoxyphenyl)methyl]-4-(2-oxobenzo[cd]indol-1-yl)butanamide?

The canonical SMILES for N-[1-(tert-butylamino)-1-oxopropan-2-yl]-N-[(4-methoxyphenyl)methyl]-4-(2-oxobenzo[cd]indol-1-yl)butanamide is COc1ccc(CN(C(=O)CCCN2C(=O)c3cccc4cccc2c34)C(C)C(=O)NC(C)(C)C)cc1.

What is the InChIKey of N-[1-(tert-butylamino)-1-oxopropan-2-yl]-N-[(4-methoxyphenyl)methyl]-4-(2-oxobenzo[cd]indol-1-yl)butanamide?

The InChIKey is XDMRLFVEVNXMRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N3O4/c1-20(28(35)31-30(2,3)4)33(19-21-14-16-23(37-5)17-15-21)26(34)13-8-18-32-25-12-7-10-22-9-6-11-24(27(22)25)29(32)36/h6-7,9-12,14-17,20H,8,13,18-19H2,1-5H3,(H,31,35).

What are the key properties of N-[1-(tert-butylamino)-1-oxopropan-2-yl]-N-[(4-methoxyphenyl)methyl]-4-(2-oxobenzo[cd]indol-1-yl)butanamide?

N-[1-(tert-butylamino)-1-oxopropan-2-yl]-N-[(4-methoxyphenyl)methyl]-4-(2-oxobenzo[cd]indol-1-yl)butanamide has a molecular weight of 501.63 g/mol, XLogP of 4.92, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(tert-butylamino)-1-oxopropan-2-yl]-N-[(4-methoxyphenyl)methyl]-4-(2-oxobenzo[cd]indol-1-yl)butanamide is sourced from PubChem (CID 132947465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).