N-[2-[butan-2-yl-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-3,5,5-trimethyl-N-(3-methylbutyl)hexanamide

C33H53N3O3 — CID 42771359

About N-[2-[butan-2-yl-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-3,5,5-trimethyl-N-(3-methylbutyl)hexanamide

N-[2-[butan-2-yl-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-3,5,5-trimethyl-N-(3-methylbutyl)hexanamide (PubChem CID 42771359) has the molecular formula C33H53N3O3 and a molecular weight of 539.81 g/mol. Its IUPAC name is N-[2-[butan-2-yl-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-3,5,5-trimethyl-N-(3-methylbutyl)hexanamide.

Molecular Properties

• Compound Name: N-[2-[butan-2-yl-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-3,5,5-trimethyl-N-(3-methylbutyl)hexanamide
• PubChem CID: 42771359
• Molecular Formula: C33H53N3O3
• Molecular Weight: 539.81 g/mol
• Exact Mass: 539.41
• IUPAC Name: N-[2-[butan-2-yl-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-3,5,5-trimethyl-N-(3-methylbutyl)hexanamide
• SMILES: CCC(C)N(Cc1cccn1Cc1cccc(OC)c1)C(=O)CN(CCC(C)C)C(=O)CC(C)CC(C)(C)C
• InChI: InChI=1S/C33H53N3O3/c1-10-27(5)36(23-29-14-12-17-34(29)22-28-13-11-15-30(20-28)39-9)32(38)24-35(18-16-25(2)3)31(37)19-26(4)21-33(6,7)8/h11-15,17,20,25-27H,10,16,18-19,21-24H2,1-9H3
• InChIKey: IDAMOAHJIAHHRC-UHFFFAOYSA-N
• XLogP: 7.01
• TPSA: 54.78 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 15
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.81
LogP ≤ 5	7.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of N-[2-[butan-2-yl-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-3,5,5-trimethyl-N-(3-methylbutyl)hexanamide (CID 42771359) is N-[2-[butan-2-yl-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-3,5,5-trimethyl-N-(3-methylbutyl)hexanamide.

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

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

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

The InChIKey is IDAMOAHJIAHHRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H53N3O3/c1-10-27(5)36(23-29-14-12-17-34(29)22-28-13-11-15-30(20-28)39-9)32(38)24-35(18-16-25(2)3)31(37)19-26(4)21-33(6,7)8/h11-15,17,20,25-27H,10,16,18-19,21-24H2,1-9H3.

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

N-[2-[butan-2-yl-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-3,5,5-trimethyl-N-(3-methylbutyl)hexanamide has a molecular weight of 539.81 g/mol, XLogP of 7.01, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[butan-2-yl-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-3,5,5-trimethyl-N-(3-methylbutyl)hexanamide is sourced from PubChem (CID 42771359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).