tert-butyl N-[3-[2-[2-[3-[[3-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-5-phenylmethoxy-1H-indole-2-carbonyl]amino]propoxy]ethoxy]ethoxy]propyl]carbamate

C42H56N4O8 — CID 54305903

About tert-butyl N-[3-[2-[2-[3-[[3-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-5-phenylmethoxy-1H-indole-2-carbonyl]amino]propoxy]ethoxy]ethoxy]propyl]carbamate

tert-butyl N-[3-[2-[2-[3-[[3-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-5-phenylmethoxy-1H-indole-2-carbonyl]amino]propoxy]ethoxy]ethoxy]propyl]carbamate (PubChem CID 54305903) has the molecular formula C42H56N4O8 and a molecular weight of 744.93 g/mol. Its IUPAC name is tert-butyl N-[3-[2-[2-[3-[[3-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-5-phenylmethoxy-1H-indole-2-carbonyl]amino]propoxy]ethoxy]ethoxy]propyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[3-[2-[2-[3-[[3-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-5-phenylmethoxy-1H-indole-2-carbonyl]amino]propoxy]ethoxy]ethoxy]propyl]carbamate
• PubChem CID: 54305903
• Molecular Formula: C42H56N4O8
• Molecular Weight: 744.93 g/mol
• Exact Mass: 744.41
• IUPAC Name: tert-butyl N-[3-[2-[2-[3-[[3-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-5-phenylmethoxy-1H-indole-2-carbonyl]amino]propoxy]ethoxy]ethoxy]propyl]carbamate
• SMILES: CN(CCc1ccccc1)C(=O)Cc1c(C(=O)NCCCOCCOCCOCCCNC(=O)OC(C)(C)C)[nH]c2ccc(OCc3ccccc3)cc12
• InChI: InChI=1S/C42H56N4O8/c1-42(2,3)54-41(49)44-21-12-24-51-26-28-52-27-25-50-23-11-20-43-40(48)39-36(30-38(47)46(4)22-19-32-13-7-5-8-14-32)35-29-34(17-18-37(35)45-39)53-31-33-15-9-6-10-16-33/h5-10,13-18,29,45H,11-12,19-28,30-31H2,1-4H3,(H,43,48)(H,44,49)
• InChIKey: SHLYKKAKCAOTOH-UHFFFAOYSA-N
• XLogP: 6.07
• TPSA: 140.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 23
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	744.93
LogP ≤ 5	6.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[2-[2-[3-[[3-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-5-phenylmethoxy-1H-indole-2-carbonyl]amino]propoxy]ethoxy]ethoxy]propyl]carbamate?

The IUPAC name of tert-butyl N-[3-[2-[2-[3-[[3-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-5-phenylmethoxy-1H-indole-2-carbonyl]amino]propoxy]ethoxy]ethoxy]propyl]carbamate (CID 54305903) is tert-butyl N-[3-[2-[2-[3-[[3-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-5-phenylmethoxy-1H-indole-2-carbonyl]amino]propoxy]ethoxy]ethoxy]propyl]carbamate.

What is the SMILES notation for tert-butyl N-[3-[2-[2-[3-[[3-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-5-phenylmethoxy-1H-indole-2-carbonyl]amino]propoxy]ethoxy]ethoxy]propyl]carbamate?

The canonical SMILES for tert-butyl N-[3-[2-[2-[3-[[3-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-5-phenylmethoxy-1H-indole-2-carbonyl]amino]propoxy]ethoxy]ethoxy]propyl]carbamate is CN(CCc1ccccc1)C(=O)Cc1c(C(=O)NCCCOCCOCCOCCCNC(=O)OC(C)(C)C)[nH]c2ccc(OCc3ccccc3)cc12.

What is the InChIKey of tert-butyl N-[3-[2-[2-[3-[[3-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-5-phenylmethoxy-1H-indole-2-carbonyl]amino]propoxy]ethoxy]ethoxy]propyl]carbamate?

The InChIKey is SHLYKKAKCAOTOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H56N4O8/c1-42(2,3)54-41(49)44-21-12-24-51-26-28-52-27-25-50-23-11-20-43-40(48)39-36(30-38(47)46(4)22-19-32-13-7-5-8-14-32)35-29-34(17-18-37(35)45-39)53-31-33-15-9-6-10-16-33/h5-10,13-18,29,45H,11-12,19-28,30-31H2,1-4H3,(H,43,48)(H,44,49).

What are the key properties of tert-butyl N-[3-[2-[2-[3-[[3-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-5-phenylmethoxy-1H-indole-2-carbonyl]amino]propoxy]ethoxy]ethoxy]propyl]carbamate?

tert-butyl N-[3-[2-[2-[3-[[3-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-5-phenylmethoxy-1H-indole-2-carbonyl]amino]propoxy]ethoxy]ethoxy]propyl]carbamate has a molecular weight of 744.93 g/mol, XLogP of 6.07, 23 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[3-[2-[2-[3-[[3-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-5-phenylmethoxy-1H-indole-2-carbonyl]amino]propoxy]ethoxy]ethoxy]propyl]carbamate is sourced from PubChem (CID 54305903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).