tert-butyl N-[8-(butylcarbamoyl)-3-[[[2-[3-(dimethylamino)propoxy]benzoyl]amino]methyl]-6-hydroxy-2,9-dimethyldecan-5-yl]carbamate

C35H62N4O6 — CID 19039718

About tert-butyl N-[8-(butylcarbamoyl)-3-[[[2-[3-(dimethylamino)propoxy]benzoyl]amino]methyl]-6-hydroxy-2,9-dimethyldecan-5-yl]carbamate

tert-butyl N-[8-(butylcarbamoyl)-3-[[[2-[3-(dimethylamino)propoxy]benzoyl]amino]methyl]-6-hydroxy-2,9-dimethyldecan-5-yl]carbamate (PubChem CID 19039718) has the molecular formula C35H62N4O6 and a molecular weight of 634.90 g/mol. Its IUPAC name is tert-butyl N-[8-(butylcarbamoyl)-3-[[[2-[3-(dimethylamino)propoxy]benzoyl]amino]methyl]-6-hydroxy-2,9-dimethyldecan-5-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[8-(butylcarbamoyl)-3-[[[2-[3-(dimethylamino)propoxy]benzoyl]amino]methyl]-6-hydroxy-2,9-dimethyldecan-5-yl]carbamate
• PubChem CID: 19039718
• Molecular Formula: C35H62N4O6
• Molecular Weight: 634.90 g/mol
• Exact Mass: 634.47
• IUPAC Name: tert-butyl N-[8-(butylcarbamoyl)-3-[[[2-[3-(dimethylamino)propoxy]benzoyl]amino]methyl]-6-hydroxy-2,9-dimethyldecan-5-yl]carbamate
• SMILES: CCCCNC(=O)C(CC(O)C(CC(CNC(=O)c1ccccc1OCCCN(C)C)C(C)C)NC(=O)OC(C)(C)C)C(C)C
• InChI: InChI=1S/C35H62N4O6/c1-11-12-18-36-33(42)28(25(4)5)22-30(40)29(38-34(43)45-35(6,7)8)21-26(24(2)3)23-37-32(41)27-16-13-14-17-31(27)44-20-15-19-39(9)10/h13-14,16-17,24-26,28-30,40H,11-12,15,18-23H2,1-10H3,(H,36,42)(H,37,41)(H,38,43)
• InChIKey: NZQAEMIIRRJHAR-UHFFFAOYSA-N
• XLogP: 5.24
• TPSA: 129.23 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 20
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	634.90
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[8-(butylcarbamoyl)-3-[[[2-[3-(dimethylamino)propoxy]benzoyl]amino]methyl]-6-hydroxy-2,9-dimethyldecan-5-yl]carbamate?

The IUPAC name of tert-butyl N-[8-(butylcarbamoyl)-3-[[[2-[3-(dimethylamino)propoxy]benzoyl]amino]methyl]-6-hydroxy-2,9-dimethyldecan-5-yl]carbamate (CID 19039718) is tert-butyl N-[8-(butylcarbamoyl)-3-[[[2-[3-(dimethylamino)propoxy]benzoyl]amino]methyl]-6-hydroxy-2,9-dimethyldecan-5-yl]carbamate.

What is the SMILES notation for tert-butyl N-[8-(butylcarbamoyl)-3-[[[2-[3-(dimethylamino)propoxy]benzoyl]amino]methyl]-6-hydroxy-2,9-dimethyldecan-5-yl]carbamate?

The canonical SMILES for tert-butyl N-[8-(butylcarbamoyl)-3-[[[2-[3-(dimethylamino)propoxy]benzoyl]amino]methyl]-6-hydroxy-2,9-dimethyldecan-5-yl]carbamate is CCCCNC(=O)C(CC(O)C(CC(CNC(=O)c1ccccc1OCCCN(C)C)C(C)C)NC(=O)OC(C)(C)C)C(C)C.

What is the InChIKey of tert-butyl N-[8-(butylcarbamoyl)-3-[[[2-[3-(dimethylamino)propoxy]benzoyl]amino]methyl]-6-hydroxy-2,9-dimethyldecan-5-yl]carbamate?

The InChIKey is NZQAEMIIRRJHAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H62N4O6/c1-11-12-18-36-33(42)28(25(4)5)22-30(40)29(38-34(43)45-35(6,7)8)21-26(24(2)3)23-37-32(41)27-16-13-14-17-31(27)44-20-15-19-39(9)10/h13-14,16-17,24-26,28-30,40H,11-12,15,18-23H2,1-10H3,(H,36,42)(H,37,41)(H,38,43).

What are the key properties of tert-butyl N-[8-(butylcarbamoyl)-3-[[[2-[3-(dimethylamino)propoxy]benzoyl]amino]methyl]-6-hydroxy-2,9-dimethyldecan-5-yl]carbamate?

tert-butyl N-[8-(butylcarbamoyl)-3-[[[2-[3-(dimethylamino)propoxy]benzoyl]amino]methyl]-6-hydroxy-2,9-dimethyldecan-5-yl]carbamate has a molecular weight of 634.90 g/mol, XLogP of 5.24, 20 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[8-(butylcarbamoyl)-3-[[[2-[3-(dimethylamino)propoxy]benzoyl]amino]methyl]-6-hydroxy-2,9-dimethyldecan-5-yl]carbamate is sourced from PubChem (CID 19039718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).