tert-butyl N-[4-amino-1-[[1-(4-ethynylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-pentylamino]-1,4-dioxobutan-2-yl]carbamate

C31H40N4O6 — CID 18053389

About tert-butyl N-[4-amino-1-[[1-(4-ethynylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-pentylamino]-1,4-dioxobutan-2-yl]carbamate

tert-butyl N-[4-amino-1-[[1-(4-ethynylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-pentylamino]-1,4-dioxobutan-2-yl]carbamate (PubChem CID 18053389) has the molecular formula C31H40N4O6 and a molecular weight of 564.68 g/mol. Its IUPAC name is tert-butyl N-[4-amino-1-[[1-(4-ethynylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-pentylamino]-1,4-dioxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[4-amino-1-[[1-(4-ethynylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-pentylamino]-1,4-dioxobutan-2-yl]carbamate
• PubChem CID: 18053389
• Molecular Formula: C31H40N4O6
• Molecular Weight: 564.68 g/mol
• Exact Mass: 564.29
• IUPAC Name: tert-butyl N-[4-amino-1-[[1-(4-ethynylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-pentylamino]-1,4-dioxobutan-2-yl]carbamate
• SMILES: C#Cc1ccc(C(C(=O)Nc2ccc(OC)cc2)N(CCCCC)C(=O)C(CC(N)=O)NC(=O)OC(C)(C)C)cc1
• InChI: InChI=1S/C31H40N4O6/c1-7-9-10-19-35(29(38)25(20-26(32)36)34-30(39)41-31(3,4)5)27(22-13-11-21(8-2)12-14-22)28(37)33-23-15-17-24(40-6)18-16-23/h2,11-18,25,27H,7,9-10,19-20H2,1,3-6H3,(H2,32,36)(H,33,37)(H,34,39)
• InChIKey: RSRIQRKIOMVOMG-UHFFFAOYSA-N
• XLogP: 4.14
• TPSA: 140.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.68
LogP ≤ 5	4.14
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-amino-1-[[1-(4-ethynylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-pentylamino]-1,4-dioxobutan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[4-amino-1-[[1-(4-ethynylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-pentylamino]-1,4-dioxobutan-2-yl]carbamate (CID 18053389) is tert-butyl N-[4-amino-1-[[1-(4-ethynylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-pentylamino]-1,4-dioxobutan-2-yl]carbamate.

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

The canonical SMILES for tert-butyl N-[4-amino-1-[[1-(4-ethynylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-pentylamino]-1,4-dioxobutan-2-yl]carbamate is C#Cc1ccc(C(C(=O)Nc2ccc(OC)cc2)N(CCCCC)C(=O)C(CC(N)=O)NC(=O)OC(C)(C)C)cc1.

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

The InChIKey is RSRIQRKIOMVOMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40N4O6/c1-7-9-10-19-35(29(38)25(20-26(32)36)34-30(39)41-31(3,4)5)27(22-13-11-21(8-2)12-14-22)28(37)33-23-15-17-24(40-6)18-16-23/h2,11-18,25,27H,7,9-10,19-20H2,1,3-6H3,(H2,32,36)(H,33,37)(H,34,39).

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

tert-butyl N-[4-amino-1-[[1-(4-ethynylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-pentylamino]-1,4-dioxobutan-2-yl]carbamate has a molecular weight of 564.68 g/mol, XLogP of 4.14, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[4-amino-1-[[1-(4-ethynylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-pentylamino]-1,4-dioxobutan-2-yl]carbamate is sourced from PubChem (CID 18053389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).