N-[2-[benzyl-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-butan-2-yl-3,5,5-trimethylhexanamide

C35H49N3O3 — CID 42664342

About N-[2-[benzyl-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-butan-2-yl-3,5,5-trimethylhexanamide

N-[2-[benzyl-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-butan-2-yl-3,5,5-trimethylhexanamide (PubChem CID 42664342) has the molecular formula C35H49N3O3 and a molecular weight of 559.80 g/mol. Its IUPAC name is N-[2-[benzyl-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-butan-2-yl-3,5,5-trimethylhexanamide.

Molecular Properties

• Compound Name: N-[2-[benzyl-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-butan-2-yl-3,5,5-trimethylhexanamide
• PubChem CID: 42664342
• Molecular Formula: C35H49N3O3
• Molecular Weight: 559.80 g/mol
• Exact Mass: 559.38
• IUPAC Name: N-[2-[benzyl-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-butan-2-yl-3,5,5-trimethylhexanamide
• SMILES: CCC(C)N(CC(=O)N(Cc1ccccc1)Cc1cccn1Cc1cccc(OC)c1)C(=O)CC(C)CC(C)(C)C
• InChI: InChI=1S/C35H49N3O3/c1-8-28(3)38(33(39)20-27(2)22-35(4,5)6)26-34(40)37(23-29-14-10-9-11-15-29)25-31-17-13-19-36(31)24-30-16-12-18-32(21-30)41-7/h9-19,21,27-28H,8,20,22-26H2,1-7H3
• InChIKey: KQHVDSFRZCYNAI-UHFFFAOYSA-N
• XLogP: 7.16
• TPSA: 54.78 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 14
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.80
LogP ≤ 5	7.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[2-[benzyl-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-butan-2-yl-3,5,5-trimethylhexanamide?

The IUPAC name of N-[2-[benzyl-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-butan-2-yl-3,5,5-trimethylhexanamide (CID 42664342) is N-[2-[benzyl-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-butan-2-yl-3,5,5-trimethylhexanamide.

What is the SMILES notation for N-[2-[benzyl-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-butan-2-yl-3,5,5-trimethylhexanamide?

The canonical SMILES for N-[2-[benzyl-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-butan-2-yl-3,5,5-trimethylhexanamide is CCC(C)N(CC(=O)N(Cc1ccccc1)Cc1cccn1Cc1cccc(OC)c1)C(=O)CC(C)CC(C)(C)C.

What is the InChIKey of N-[2-[benzyl-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-butan-2-yl-3,5,5-trimethylhexanamide?

The InChIKey is KQHVDSFRZCYNAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H49N3O3/c1-8-28(3)38(33(39)20-27(2)22-35(4,5)6)26-34(40)37(23-29-14-10-9-11-15-29)25-31-17-13-19-36(31)24-30-16-12-18-32(21-30)41-7/h9-19,21,27-28H,8,20,22-26H2,1-7H3.

What are the key properties of N-[2-[benzyl-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-butan-2-yl-3,5,5-trimethylhexanamide?

N-[2-[benzyl-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-butan-2-yl-3,5,5-trimethylhexanamide has a molecular weight of 559.80 g/mol, XLogP of 7.16, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[benzyl-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-butan-2-yl-3,5,5-trimethylhexanamide is sourced from PubChem (CID 42664342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).