tert-butyl N-[3-[[2-(2,5-dimethoxyphenyl)acetyl]amino]propyl]-N-[6-[3-[[2-(2,5-dimethoxyphenyl)acetyl]amino]propyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexyl]carbamate

C42H66N4O10 — CID 86577011

About tert-butyl N-[3-[[2-(2,5-dimethoxyphenyl)acetyl]amino]propyl]-N-[6-[3-[[2-(2,5-dimethoxyphenyl)acetyl]amino]propyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexyl]carbamate

tert-butyl N-[3-[[2-(2,5-dimethoxyphenyl)acetyl]amino]propyl]-N-[6-[3-[[2-(2,5-dimethoxyphenyl)acetyl]amino]propyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexyl]carbamate (PubChem CID 86577011) has the molecular formula C42H66N4O10 and a molecular weight of 787.01 g/mol. Its IUPAC name is tert-butyl N-[3-[[2-(2,5-dimethoxyphenyl)acetyl]amino]propyl]-N-[6-[3-[[2-(2,5-dimethoxyphenyl)acetyl]amino]propyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[3-[[2-(2,5-dimethoxyphenyl)acetyl]amino]propyl]-N-[6-[3-[[2-(2,5-dimethoxyphenyl)acetyl]amino]propyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexyl]carbamate
• PubChem CID: 86577011
• Molecular Formula: C42H66N4O10
• Molecular Weight: 787.01 g/mol
• Exact Mass: 786.48
• IUPAC Name: tert-butyl N-[3-[[2-(2,5-dimethoxyphenyl)acetyl]amino]propyl]-N-[6-[3-[[2-(2,5-dimethoxyphenyl)acetyl]amino]propyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexyl]carbamate
• SMILES: COc1ccc(OC)c(CC(=O)NCCCN(CCCCCCN(CCCNC(=O)Cc2cc(OC)ccc2OC)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c1
• InChI: InChI=1S/C42H66N4O10/c1-41(2,3)55-39(49)45(25-15-21-43-37(47)29-31-27-33(51-7)17-19-35(31)53-9)23-13-11-12-14-24-46(40(50)56-42(4,5)6)26-16-22-44-38(48)30-32-28-34(52-8)18-20-36(32)54-10/h17-20,27-28H,11-16,21-26,29-30H2,1-10H3,(H,43,47)(H,44,48)
• InChIKey: VMURZIDZLGOTMN-UHFFFAOYSA-N
• XLogP: 6.55
• TPSA: 154.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 23
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	787.01
LogP ≤ 5	6.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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-[3-[[2-(2,5-dimethoxyphenyl)acetyl]amino]propyl]-N-[6-[3-[[2-(2,5-dimethoxyphenyl)acetyl]amino]propyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexyl]carbamate?

The IUPAC name of tert-butyl N-[3-[[2-(2,5-dimethoxyphenyl)acetyl]amino]propyl]-N-[6-[3-[[2-(2,5-dimethoxyphenyl)acetyl]amino]propyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexyl]carbamate (CID 86577011) is tert-butyl N-[3-[[2-(2,5-dimethoxyphenyl)acetyl]amino]propyl]-N-[6-[3-[[2-(2,5-dimethoxyphenyl)acetyl]amino]propyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexyl]carbamate.

What is the SMILES notation for tert-butyl N-[3-[[2-(2,5-dimethoxyphenyl)acetyl]amino]propyl]-N-[6-[3-[[2-(2,5-dimethoxyphenyl)acetyl]amino]propyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexyl]carbamate?

The canonical SMILES for tert-butyl N-[3-[[2-(2,5-dimethoxyphenyl)acetyl]amino]propyl]-N-[6-[3-[[2-(2,5-dimethoxyphenyl)acetyl]amino]propyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexyl]carbamate is COc1ccc(OC)c(CC(=O)NCCCN(CCCCCCN(CCCNC(=O)Cc2cc(OC)ccc2OC)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c1.

What is the InChIKey of tert-butyl N-[3-[[2-(2,5-dimethoxyphenyl)acetyl]amino]propyl]-N-[6-[3-[[2-(2,5-dimethoxyphenyl)acetyl]amino]propyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexyl]carbamate?

The InChIKey is VMURZIDZLGOTMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H66N4O10/c1-41(2,3)55-39(49)45(25-15-21-43-37(47)29-31-27-33(51-7)17-19-35(31)53-9)23-13-11-12-14-24-46(40(50)56-42(4,5)6)26-16-22-44-38(48)30-32-28-34(52-8)18-20-36(32)54-10/h17-20,27-28H,11-16,21-26,29-30H2,1-10H3,(H,43,47)(H,44,48).

What are the key properties of tert-butyl N-[3-[[2-(2,5-dimethoxyphenyl)acetyl]amino]propyl]-N-[6-[3-[[2-(2,5-dimethoxyphenyl)acetyl]amino]propyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexyl]carbamate?

tert-butyl N-[3-[[2-(2,5-dimethoxyphenyl)acetyl]amino]propyl]-N-[6-[3-[[2-(2,5-dimethoxyphenyl)acetyl]amino]propyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexyl]carbamate has a molecular weight of 787.01 g/mol, XLogP of 6.55, 23 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[3-[[2-(2,5-dimethoxyphenyl)acetyl]amino]propyl]-N-[6-[3-[[2-(2,5-dimethoxyphenyl)acetyl]amino]propyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexyl]carbamate is sourced from PubChem (CID 86577011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).