methyl N-[1-[[6-(4-aminophenyl)-2-hydroxy-5-(4-pyridin-2-ylphenyl)hexyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

C31H40N4O4 — CID 68974297

About methyl N-[1-[[6-(4-aminophenyl)-2-hydroxy-5-(4-pyridin-2-ylphenyl)hexyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

methyl N-[1-[[6-(4-aminophenyl)-2-hydroxy-5-(4-pyridin-2-ylphenyl)hexyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (PubChem CID 68974297) has the molecular formula C31H40N4O4 and a molecular weight of 532.69 g/mol. Its IUPAC name is methyl N-[1-[[6-(4-aminophenyl)-2-hydroxy-5-(4-pyridin-2-ylphenyl)hexyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[1-[[6-(4-aminophenyl)-2-hydroxy-5-(4-pyridin-2-ylphenyl)hexyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 68974297
• Molecular Formula: C31H40N4O4
• Molecular Weight: 532.69 g/mol
• Exact Mass: 532.30
• IUPAC Name: methyl N-[1-[[6-(4-aminophenyl)-2-hydroxy-5-(4-pyridin-2-ylphenyl)hexyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)NC(C(=O)NCC(O)CCC(Cc1ccc(N)cc1)c1ccc(-c2ccccn2)cc1)C(C)(C)C
• InChI: InChI=1S/C31H40N4O4/c1-31(2,3)28(35-30(38)39-4)29(37)34-20-26(36)17-14-24(19-21-8-15-25(32)16-9-21)22-10-12-23(13-11-22)27-7-5-6-18-33-27/h5-13,15-16,18,24,26,28,36H,14,17,19-20,32H2,1-4H3,(H,34,37)(H,35,38)
• InChIKey: FBWYGJSOPOTLIB-UHFFFAOYSA-N
• XLogP: 4.69
• TPSA: 126.57 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.69
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl N-[1-[[6-(4-aminophenyl)-2-hydroxy-5-(4-pyridin-2-ylphenyl)hexyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[1-[[6-(4-aminophenyl)-2-hydroxy-5-(4-pyridin-2-ylphenyl)hexyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (CID 68974297) is methyl N-[1-[[6-(4-aminophenyl)-2-hydroxy-5-(4-pyridin-2-ylphenyl)hexyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[1-[[6-(4-aminophenyl)-2-hydroxy-5-(4-pyridin-2-ylphenyl)hexyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[1-[[6-(4-aminophenyl)-2-hydroxy-5-(4-pyridin-2-ylphenyl)hexyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is COC(=O)NC(C(=O)NCC(O)CCC(Cc1ccc(N)cc1)c1ccc(-c2ccccn2)cc1)C(C)(C)C.

What is the InChIKey of methyl N-[1-[[6-(4-aminophenyl)-2-hydroxy-5-(4-pyridin-2-ylphenyl)hexyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The InChIKey is FBWYGJSOPOTLIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40N4O4/c1-31(2,3)28(35-30(38)39-4)29(37)34-20-26(36)17-14-24(19-21-8-15-25(32)16-9-21)22-10-12-23(13-11-22)27-7-5-6-18-33-27/h5-13,15-16,18,24,26,28,36H,14,17,19-20,32H2,1-4H3,(H,34,37)(H,35,38).

What are the key properties of methyl N-[1-[[6-(4-aminophenyl)-2-hydroxy-5-(4-pyridin-2-ylphenyl)hexyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

methyl N-[1-[[6-(4-aminophenyl)-2-hydroxy-5-(4-pyridin-2-ylphenyl)hexyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate has a molecular weight of 532.69 g/mol, XLogP of 4.69, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[1-[[6-(4-aminophenyl)-2-hydroxy-5-(4-pyridin-2-ylphenyl)hexyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 68974297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).