tert-butyl N-[1-[ethyl-[1-(2-ethynylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate

C26H39N3O4 — CID 18021188

About tert-butyl N-[1-[ethyl-[1-(2-ethynylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate

tert-butyl N-[1-[ethyl-[1-(2-ethynylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate (PubChem CID 18021188) has the molecular formula C26H39N3O4 and a molecular weight of 457.62 g/mol. Its IUPAC name is tert-butyl N-[1-[ethyl-[1-(2-ethynylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[ethyl-[1-(2-ethynylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate
• PubChem CID: 18021188
• Molecular Formula: C26H39N3O4
• Molecular Weight: 457.62 g/mol
• Exact Mass: 457.29
• IUPAC Name: tert-butyl N-[1-[ethyl-[1-(2-ethynylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate
• SMILES: C#Cc1ccccc1C(C(=O)NC(C)C)N(CC)C(=O)C(NC(=O)OC(C)(C)C)C(C)CC
• InChI: InChI=1S/C26H39N3O4/c1-10-18(6)21(28-25(32)33-26(7,8)9)24(31)29(12-3)22(23(30)27-17(4)5)20-16-14-13-15-19(20)11-2/h2,13-18,21-22H,10,12H2,1,3-9H3,(H,27,30)(H,28,32)
• InChIKey: BXKBCVSGYFZFSK-UHFFFAOYSA-N
• XLogP: 4.02
• TPSA: 87.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	457.62
LogP ≤ 5	4.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[ethyl-[1-(2-ethynylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[ethyl-[1-(2-ethynylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate (CID 18021188) is tert-butyl N-[1-[ethyl-[1-(2-ethynylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[ethyl-[1-(2-ethynylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[ethyl-[1-(2-ethynylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate is C#Cc1ccccc1C(C(=O)NC(C)C)N(CC)C(=O)C(NC(=O)OC(C)(C)C)C(C)CC.

What is the InChIKey of tert-butyl N-[1-[ethyl-[1-(2-ethynylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate?

The InChIKey is BXKBCVSGYFZFSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H39N3O4/c1-10-18(6)21(28-25(32)33-26(7,8)9)24(31)29(12-3)22(23(30)27-17(4)5)20-16-14-13-15-19(20)11-2/h2,13-18,21-22H,10,12H2,1,3-9H3,(H,27,30)(H,28,32).

What are the key properties of tert-butyl N-[1-[ethyl-[1-(2-ethynylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate?

tert-butyl N-[1-[ethyl-[1-(2-ethynylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate has a molecular weight of 457.62 g/mol, XLogP of 4.02, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[ethyl-[1-(2-ethynylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 18021188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).