tert-butyl N-[1-[[1-(4-ethynylphenyl)-2-oxo-2-(pentylamino)ethyl]-(2-hydroxyethyl)amino]-4-methyl-1-oxopentan-2-yl]carbamate

C28H43N3O5 — CID 18045402

About tert-butyl N-[1-[[1-(4-ethynylphenyl)-2-oxo-2-(pentylamino)ethyl]-(2-hydroxyethyl)amino]-4-methyl-1-oxopentan-2-yl]carbamate

tert-butyl N-[1-[[1-(4-ethynylphenyl)-2-oxo-2-(pentylamino)ethyl]-(2-hydroxyethyl)amino]-4-methyl-1-oxopentan-2-yl]carbamate (PubChem CID 18045402) has the molecular formula C28H43N3O5 and a molecular weight of 501.67 g/mol. Its IUPAC name is tert-butyl N-[1-[[1-(4-ethynylphenyl)-2-oxo-2-(pentylamino)ethyl]-(2-hydroxyethyl)amino]-4-methyl-1-oxopentan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[[1-(4-ethynylphenyl)-2-oxo-2-(pentylamino)ethyl]-(2-hydroxyethyl)amino]-4-methyl-1-oxopentan-2-yl]carbamate
• PubChem CID: 18045402
• Molecular Formula: C28H43N3O5
• Molecular Weight: 501.67 g/mol
• Exact Mass: 501.32
• IUPAC Name: tert-butyl N-[1-[[1-(4-ethynylphenyl)-2-oxo-2-(pentylamino)ethyl]-(2-hydroxyethyl)amino]-4-methyl-1-oxopentan-2-yl]carbamate
• SMILES: C#Cc1ccc(C(C(=O)NCCCCC)N(CCO)C(=O)C(CC(C)C)NC(=O)OC(C)(C)C)cc1
• InChI: InChI=1S/C28H43N3O5/c1-8-10-11-16-29-25(33)24(22-14-12-21(9-2)13-15-22)31(17-18-32)26(34)23(19-20(3)4)30-27(35)36-28(5,6)7/h2,12-15,20,23-24,32H,8,10-11,16-19H2,1,3-7H3,(H,29,33)(H,30,35)
• InChIKey: SWXXMKBXBDRYEI-UHFFFAOYSA-N
• XLogP: 3.78
• TPSA: 107.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.67
LogP ≤ 5	3.78
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

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-[[1-(4-ethynylphenyl)-2-oxo-2-(pentylamino)ethyl]-(2-hydroxyethyl)amino]-4-methyl-1-oxopentan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[[1-(4-ethynylphenyl)-2-oxo-2-(pentylamino)ethyl]-(2-hydroxyethyl)amino]-4-methyl-1-oxopentan-2-yl]carbamate (CID 18045402) is tert-butyl N-[1-[[1-(4-ethynylphenyl)-2-oxo-2-(pentylamino)ethyl]-(2-hydroxyethyl)amino]-4-methyl-1-oxopentan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[[1-(4-ethynylphenyl)-2-oxo-2-(pentylamino)ethyl]-(2-hydroxyethyl)amino]-4-methyl-1-oxopentan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[[1-(4-ethynylphenyl)-2-oxo-2-(pentylamino)ethyl]-(2-hydroxyethyl)amino]-4-methyl-1-oxopentan-2-yl]carbamate is C#Cc1ccc(C(C(=O)NCCCCC)N(CCO)C(=O)C(CC(C)C)NC(=O)OC(C)(C)C)cc1.

What is the InChIKey of tert-butyl N-[1-[[1-(4-ethynylphenyl)-2-oxo-2-(pentylamino)ethyl]-(2-hydroxyethyl)amino]-4-methyl-1-oxopentan-2-yl]carbamate?

The InChIKey is SWXXMKBXBDRYEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H43N3O5/c1-8-10-11-16-29-25(33)24(22-14-12-21(9-2)13-15-22)31(17-18-32)26(34)23(19-20(3)4)30-27(35)36-28(5,6)7/h2,12-15,20,23-24,32H,8,10-11,16-19H2,1,3-7H3,(H,29,33)(H,30,35).

What are the key properties of tert-butyl N-[1-[[1-(4-ethynylphenyl)-2-oxo-2-(pentylamino)ethyl]-(2-hydroxyethyl)amino]-4-methyl-1-oxopentan-2-yl]carbamate?

tert-butyl N-[1-[[1-(4-ethynylphenyl)-2-oxo-2-(pentylamino)ethyl]-(2-hydroxyethyl)amino]-4-methyl-1-oxopentan-2-yl]carbamate has a molecular weight of 501.67 g/mol, XLogP of 3.78, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[[1-(4-ethynylphenyl)-2-oxo-2-(pentylamino)ethyl]-(2-hydroxyethyl)amino]-4-methyl-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 18045402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).