tert-butyl N-[2-[cyclopropyl-[1-(4-ethynylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-2-oxoethyl]carbamate

C25H35N3O4 — CID 18016617

About tert-butyl N-[2-[cyclopropyl-[1-(4-ethynylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-2-oxoethyl]carbamate

tert-butyl N-[2-[cyclopropyl-[1-(4-ethynylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-2-oxoethyl]carbamate (PubChem CID 18016617) has the molecular formula C25H35N3O4 and a molecular weight of 441.57 g/mol. Its IUPAC name is tert-butyl N-[2-[cyclopropyl-[1-(4-ethynylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-2-oxoethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[cyclopropyl-[1-(4-ethynylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-2-oxoethyl]carbamate
• PubChem CID: 18016617
• Molecular Formula: C25H35N3O4
• Molecular Weight: 441.57 g/mol
• Exact Mass: 441.26
• IUPAC Name: tert-butyl N-[2-[cyclopropyl-[1-(4-ethynylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-2-oxoethyl]carbamate
• SMILES: C#Cc1ccc(C(C(=O)NCCCCC)N(C(=O)CNC(=O)OC(C)(C)C)C2CC2)cc1
• InChI: InChI=1S/C25H35N3O4/c1-6-8-9-16-26-23(30)22(19-12-10-18(7-2)11-13-19)28(20-14-15-20)21(29)17-27-24(31)32-25(3,4)5/h2,10-13,20,22H,6,8-9,14-17H2,1,3-5H3,(H,26,30)(H,27,31)
• InChIKey: DVMWPCVGVYKRFD-UHFFFAOYSA-N
• XLogP: 3.53
• TPSA: 87.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	441.57
LogP ≤ 5	3.53
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-[2-[cyclopropyl-[1-(4-ethynylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-2-oxoethyl]carbamate?

The IUPAC name of tert-butyl N-[2-[cyclopropyl-[1-(4-ethynylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-2-oxoethyl]carbamate (CID 18016617) is tert-butyl N-[2-[cyclopropyl-[1-(4-ethynylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-2-oxoethyl]carbamate.

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

The canonical SMILES for tert-butyl N-[2-[cyclopropyl-[1-(4-ethynylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-2-oxoethyl]carbamate is C#Cc1ccc(C(C(=O)NCCCCC)N(C(=O)CNC(=O)OC(C)(C)C)C2CC2)cc1.

What is the InChIKey of tert-butyl N-[2-[cyclopropyl-[1-(4-ethynylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-2-oxoethyl]carbamate?

The InChIKey is DVMWPCVGVYKRFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N3O4/c1-6-8-9-16-26-23(30)22(19-12-10-18(7-2)11-13-19)28(20-14-15-20)21(29)17-27-24(31)32-25(3,4)5/h2,10-13,20,22H,6,8-9,14-17H2,1,3-5H3,(H,26,30)(H,27,31).

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

tert-butyl N-[2-[cyclopropyl-[1-(4-ethynylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-2-oxoethyl]carbamate has a molecular weight of 441.57 g/mol, XLogP of 3.53, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[cyclopropyl-[1-(4-ethynylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-2-oxoethyl]carbamate is sourced from PubChem (CID 18016617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).