N-[2-[butan-2-yl-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-2-phenyl-N-propylbutanamide

C32H43N3O3 — CID 42664513

About N-[2-[butan-2-yl-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-2-phenyl-N-propylbutanamide

N-[2-[butan-2-yl-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-2-phenyl-N-propylbutanamide (PubChem CID 42664513) has the molecular formula C32H43N3O3 and a molecular weight of 517.71 g/mol. Its IUPAC name is N-[2-[butan-2-yl-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-2-phenyl-N-propylbutanamide.

Molecular Properties

• Compound Name: N-[2-[butan-2-yl-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-2-phenyl-N-propylbutanamide
• PubChem CID: 42664513
• Molecular Formula: C32H43N3O3
• Molecular Weight: 517.71 g/mol
• Exact Mass: 517.33
• IUPAC Name: N-[2-[butan-2-yl-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-2-phenyl-N-propylbutanamide
• SMILES: CCCN(CC(=O)N(Cc1cccn1Cc1cccc(OC)c1)C(C)CC)C(=O)C(CC)c1ccccc1
• InChI: InChI=1S/C32H43N3O3/c1-6-19-34(32(37)30(8-3)27-15-10-9-11-16-27)24-31(36)35(25(4)7-2)23-28-17-13-20-33(28)22-26-14-12-18-29(21-26)38-5/h9-18,20-21,25,30H,6-8,19,22-24H2,1-5H3
• InChIKey: DIOOKLHEDZRGEC-UHFFFAOYSA-N
• XLogP: 6.10
• TPSA: 54.78 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 14
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.71
LogP ≤ 5	6.10
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]-2-phenyl-N-propylbutanamide?

The IUPAC name of N-[2-[butan-2-yl-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-2-phenyl-N-propylbutanamide (CID 42664513) is N-[2-[butan-2-yl-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-2-phenyl-N-propylbutanamide.

What is the SMILES notation for N-[2-[butan-2-yl-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-2-phenyl-N-propylbutanamide?

The canonical SMILES for N-[2-[butan-2-yl-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-2-phenyl-N-propylbutanamide is CCCN(CC(=O)N(Cc1cccn1Cc1cccc(OC)c1)C(C)CC)C(=O)C(CC)c1ccccc1.

What is the InChIKey of N-[2-[butan-2-yl-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-2-phenyl-N-propylbutanamide?

The InChIKey is DIOOKLHEDZRGEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H43N3O3/c1-6-19-34(32(37)30(8-3)27-15-10-9-11-16-27)24-31(36)35(25(4)7-2)23-28-17-13-20-33(28)22-26-14-12-18-29(21-26)38-5/h9-18,20-21,25,30H,6-8,19,22-24H2,1-5H3.

What are the key properties of N-[2-[butan-2-yl-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-2-phenyl-N-propylbutanamide?

N-[2-[butan-2-yl-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-2-phenyl-N-propylbutanamide has a molecular weight of 517.71 g/mol, XLogP of 6.10, 14 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]-2-phenyl-N-propylbutanamide is sourced from PubChem (CID 42664513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).