tert-butyl N-[5-amino-1-[butyl-[1-(2-ethynylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-1,5-dioxopentan-2-yl]carbamate

C27H40N4O5 — CID 18064223

About tert-butyl N-[5-amino-1-[butyl-[1-(2-ethynylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-1,5-dioxopentan-2-yl]carbamate

tert-butyl N-[5-amino-1-[butyl-[1-(2-ethynylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-1,5-dioxopentan-2-yl]carbamate (PubChem CID 18064223) has the molecular formula C27H40N4O5 and a molecular weight of 500.64 g/mol. Its IUPAC name is tert-butyl N-[5-amino-1-[butyl-[1-(2-ethynylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-1,5-dioxopentan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[5-amino-1-[butyl-[1-(2-ethynylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-1,5-dioxopentan-2-yl]carbamate
• PubChem CID: 18064223
• Molecular Formula: C27H40N4O5
• Molecular Weight: 500.64 g/mol
• Exact Mass: 500.30
• IUPAC Name: tert-butyl N-[5-amino-1-[butyl-[1-(2-ethynylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-1,5-dioxopentan-2-yl]carbamate
• SMILES: C#Cc1ccccc1C(C(=O)NC(C)C)N(CCCC)C(=O)C(CCC(N)=O)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C27H40N4O5/c1-8-10-17-31(23(24(33)29-18(3)4)20-14-12-11-13-19(20)9-2)25(34)21(15-16-22(28)32)30-26(35)36-27(5,6)7/h2,11-14,18,21,23H,8,10,15-17H2,1,3-7H3,(H2,28,32)(H,29,33)(H,30,35)
• InChIKey: NUPOTXPFNDKOLO-UHFFFAOYSA-N
• XLogP: 3.02
• TPSA: 130.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.64
LogP ≤ 5	3.02
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-amino-1-[butyl-[1-(2-ethynylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-1,5-dioxopentan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[5-amino-1-[butyl-[1-(2-ethynylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-1,5-dioxopentan-2-yl]carbamate (CID 18064223) is tert-butyl N-[5-amino-1-[butyl-[1-(2-ethynylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-1,5-dioxopentan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[5-amino-1-[butyl-[1-(2-ethynylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-1,5-dioxopentan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[5-amino-1-[butyl-[1-(2-ethynylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-1,5-dioxopentan-2-yl]carbamate is C#Cc1ccccc1C(C(=O)NC(C)C)N(CCCC)C(=O)C(CCC(N)=O)NC(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl N-[5-amino-1-[butyl-[1-(2-ethynylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-1,5-dioxopentan-2-yl]carbamate?

The InChIKey is NUPOTXPFNDKOLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40N4O5/c1-8-10-17-31(23(24(33)29-18(3)4)20-14-12-11-13-19(20)9-2)25(34)21(15-16-22(28)32)30-26(35)36-27(5,6)7/h2,11-14,18,21,23H,8,10,15-17H2,1,3-7H3,(H2,28,32)(H,29,33)(H,30,35).

What are the key properties of tert-butyl N-[5-amino-1-[butyl-[1-(2-ethynylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-1,5-dioxopentan-2-yl]carbamate?

tert-butyl N-[5-amino-1-[butyl-[1-(2-ethynylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-1,5-dioxopentan-2-yl]carbamate has a molecular weight of 500.64 g/mol, XLogP of 3.02, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[5-amino-1-[butyl-[1-(2-ethynylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-1,5-dioxopentan-2-yl]carbamate is sourced from PubChem (CID 18064223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).