tert-butyl N-[1-[butyl-[2-(butylamino)-1-(2-ethynylphenyl)-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate

C26H39N3O4 — CID 18012925

About tert-butyl N-[1-[butyl-[2-(butylamino)-1-(2-ethynylphenyl)-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate

tert-butyl N-[1-[butyl-[2-(butylamino)-1-(2-ethynylphenyl)-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate (PubChem CID 18012925) has the molecular formula C26H39N3O4 and a molecular weight of 457.62 g/mol. Its IUPAC name is tert-butyl N-[1-[butyl-[2-(butylamino)-1-(2-ethynylphenyl)-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[butyl-[2-(butylamino)-1-(2-ethynylphenyl)-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate
• PubChem CID: 18012925
• Molecular Formula: C26H39N3O4
• Molecular Weight: 457.62 g/mol
• Exact Mass: 457.29
• IUPAC Name: tert-butyl N-[1-[butyl-[2-(butylamino)-1-(2-ethynylphenyl)-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate
• SMILES: C#Cc1ccccc1C(C(=O)NCCCC)N(CCCC)C(=O)C(C)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C26H39N3O4/c1-8-11-17-27-23(30)22(21-16-14-13-15-20(21)10-3)29(18-12-9-2)24(31)19(4)28-25(32)33-26(5,6)7/h3,13-16,19,22H,8-9,11-12,17-18H2,1-2,4-7H3,(H,27,30)(H,28,32)
• InChIKey: BBCPGJAWDOHTHV-UHFFFAOYSA-N
• XLogP: 4.17
• TPSA: 87.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	457.62
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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-[1-[butyl-[2-(butylamino)-1-(2-ethynylphenyl)-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[butyl-[2-(butylamino)-1-(2-ethynylphenyl)-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate (CID 18012925) is tert-butyl N-[1-[butyl-[2-(butylamino)-1-(2-ethynylphenyl)-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[butyl-[2-(butylamino)-1-(2-ethynylphenyl)-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[butyl-[2-(butylamino)-1-(2-ethynylphenyl)-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate is C#Cc1ccccc1C(C(=O)NCCCC)N(CCCC)C(=O)C(C)NC(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl N-[1-[butyl-[2-(butylamino)-1-(2-ethynylphenyl)-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate?

The InChIKey is BBCPGJAWDOHTHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H39N3O4/c1-8-11-17-27-23(30)22(21-16-14-13-15-20(21)10-3)29(18-12-9-2)24(31)19(4)28-25(32)33-26(5,6)7/h3,13-16,19,22H,8-9,11-12,17-18H2,1-2,4-7H3,(H,27,30)(H,28,32).

What are the key properties of tert-butyl N-[1-[butyl-[2-(butylamino)-1-(2-ethynylphenyl)-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate?

tert-butyl N-[1-[butyl-[2-(butylamino)-1-(2-ethynylphenyl)-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate has a molecular weight of 457.62 g/mol, XLogP of 4.17, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[butyl-[2-(butylamino)-1-(2-ethynylphenyl)-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 18012925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).