N-[2-[butan-2-yl-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-3,4,5-trimethoxy-N-(2-methylpropyl)benzamide

C33H45N3O5 — CID 42777049

About N-[2-[butan-2-yl-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-3,4,5-trimethoxy-N-(2-methylpropyl)benzamide

N-[2-[butan-2-yl-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-3,4,5-trimethoxy-N-(2-methylpropyl)benzamide (PubChem CID 42777049) has the molecular formula C33H45N3O5 and a molecular weight of 563.74 g/mol. Its IUPAC name is N-[2-[butan-2-yl-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-3,4,5-trimethoxy-N-(2-methylpropyl)benzamide.

Molecular Properties

• Compound Name: N-[2-[butan-2-yl-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-3,4,5-trimethoxy-N-(2-methylpropyl)benzamide
• PubChem CID: 42777049
• Molecular Formula: C33H45N3O5
• Molecular Weight: 563.74 g/mol
• Exact Mass: 563.34
• IUPAC Name: N-[2-[butan-2-yl-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-3,4,5-trimethoxy-N-(2-methylpropyl)benzamide
• SMILES: CCC(C)N(Cc1cccn1Cc1ccccc1C)C(=O)CN(CC(C)C)C(=O)c1cc(OC)c(OC)c(OC)c1
• InChI: InChI=1S/C33H45N3O5/c1-9-25(5)36(21-28-15-12-16-34(28)20-26-14-11-10-13-24(26)4)31(37)22-35(19-23(2)3)33(38)27-17-29(39-6)32(41-8)30(18-27)40-7/h10-18,23,25H,9,19-22H2,1-8H3
• InChIKey: VRJMTRZXTOOZRD-UHFFFAOYSA-N
• XLogP: 5.80
• TPSA: 73.24 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.74
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[2-[butan-2-yl-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-3,4,5-trimethoxy-N-(2-methylpropyl)benzamide?

The IUPAC name of N-[2-[butan-2-yl-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-3,4,5-trimethoxy-N-(2-methylpropyl)benzamide (CID 42777049) is N-[2-[butan-2-yl-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-3,4,5-trimethoxy-N-(2-methylpropyl)benzamide.

What is the SMILES notation for N-[2-[butan-2-yl-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-3,4,5-trimethoxy-N-(2-methylpropyl)benzamide?

The canonical SMILES for N-[2-[butan-2-yl-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-3,4,5-trimethoxy-N-(2-methylpropyl)benzamide is CCC(C)N(Cc1cccn1Cc1ccccc1C)C(=O)CN(CC(C)C)C(=O)c1cc(OC)c(OC)c(OC)c1.

What is the InChIKey of N-[2-[butan-2-yl-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-3,4,5-trimethoxy-N-(2-methylpropyl)benzamide?

The InChIKey is VRJMTRZXTOOZRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H45N3O5/c1-9-25(5)36(21-28-15-12-16-34(28)20-26-14-11-10-13-24(26)4)31(37)22-35(19-23(2)3)33(38)27-17-29(39-6)32(41-8)30(18-27)40-7/h10-18,23,25H,9,19-22H2,1-8H3.

What are the key properties of N-[2-[butan-2-yl-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-3,4,5-trimethoxy-N-(2-methylpropyl)benzamide?

N-[2-[butan-2-yl-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-3,4,5-trimethoxy-N-(2-methylpropyl)benzamide has a molecular weight of 563.74 g/mol, XLogP of 5.80, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[butan-2-yl-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-3,4,5-trimethoxy-N-(2-methylpropyl)benzamide is sourced from PubChem (CID 42777049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).