tert-butyl N-[4-amino-1-[[1-(3-ethenylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-pentylamino]-1,4-dioxobutan-2-yl]carbamate

C34H42N4O5 — CID 18053416

About tert-butyl N-[4-amino-1-[[1-(3-ethenylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-pentylamino]-1,4-dioxobutan-2-yl]carbamate

tert-butyl N-[4-amino-1-[[1-(3-ethenylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-pentylamino]-1,4-dioxobutan-2-yl]carbamate (PubChem CID 18053416) has the molecular formula C34H42N4O5 and a molecular weight of 586.73 g/mol. Its IUPAC name is tert-butyl N-[4-amino-1-[[1-(3-ethenylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-pentylamino]-1,4-dioxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[4-amino-1-[[1-(3-ethenylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-pentylamino]-1,4-dioxobutan-2-yl]carbamate
• PubChem CID: 18053416
• Molecular Formula: C34H42N4O5
• Molecular Weight: 586.73 g/mol
• Exact Mass: 586.32
• IUPAC Name: tert-butyl N-[4-amino-1-[[1-(3-ethenylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-pentylamino]-1,4-dioxobutan-2-yl]carbamate
• SMILES: C=Cc1cccc(C(C(=O)Nc2ccc3ccccc3c2)N(CCCCC)C(=O)C(CC(N)=O)NC(=O)OC(C)(C)C)c1
• InChI: InChI=1S/C34H42N4O5/c1-6-8-11-19-38(32(41)28(22-29(35)39)37-33(42)43-34(3,4)5)30(26-16-12-13-23(7-2)20-26)31(40)36-27-18-17-24-14-9-10-15-25(24)21-27/h7,9-10,12-18,20-21,28,30H,2,6,8,11,19,22H2,1,3-5H3,(H2,35,39)(H,36,40)(H,37,42)
• InChIKey: RYICRUBAEDPBQS-UHFFFAOYSA-N
• XLogP: 5.95
• TPSA: 130.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.73
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

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-[4-amino-1-[[1-(3-ethenylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-pentylamino]-1,4-dioxobutan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[4-amino-1-[[1-(3-ethenylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-pentylamino]-1,4-dioxobutan-2-yl]carbamate (CID 18053416) is tert-butyl N-[4-amino-1-[[1-(3-ethenylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-pentylamino]-1,4-dioxobutan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[4-amino-1-[[1-(3-ethenylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-pentylamino]-1,4-dioxobutan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[4-amino-1-[[1-(3-ethenylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-pentylamino]-1,4-dioxobutan-2-yl]carbamate is C=Cc1cccc(C(C(=O)Nc2ccc3ccccc3c2)N(CCCCC)C(=O)C(CC(N)=O)NC(=O)OC(C)(C)C)c1.

What is the InChIKey of tert-butyl N-[4-amino-1-[[1-(3-ethenylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-pentylamino]-1,4-dioxobutan-2-yl]carbamate?

The InChIKey is RYICRUBAEDPBQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H42N4O5/c1-6-8-11-19-38(32(41)28(22-29(35)39)37-33(42)43-34(3,4)5)30(26-16-12-13-23(7-2)20-26)31(40)36-27-18-17-24-14-9-10-15-25(24)21-27/h7,9-10,12-18,20-21,28,30H,2,6,8,11,19,22H2,1,3-5H3,(H2,35,39)(H,36,40)(H,37,42).

What are the key properties of tert-butyl N-[4-amino-1-[[1-(3-ethenylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-pentylamino]-1,4-dioxobutan-2-yl]carbamate?

tert-butyl N-[4-amino-1-[[1-(3-ethenylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-pentylamino]-1,4-dioxobutan-2-yl]carbamate has a molecular weight of 586.73 g/mol, XLogP of 5.95, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[4-amino-1-[[1-(3-ethenylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-pentylamino]-1,4-dioxobutan-2-yl]carbamate is sourced from PubChem (CID 18053416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).