tert-butyl N-[1-[tert-butyl-[2-(tert-butylamino)-1-(4-ethynylphenyl)-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate

C26H39N3O5 — CID 18035424

About tert-butyl N-[1-[tert-butyl-[2-(tert-butylamino)-1-(4-ethynylphenyl)-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate

tert-butyl N-[1-[tert-butyl-[2-(tert-butylamino)-1-(4-ethynylphenyl)-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate (PubChem CID 18035424) has the molecular formula C26H39N3O5 and a molecular weight of 473.61 g/mol. Its IUPAC name is tert-butyl N-[1-[tert-butyl-[2-(tert-butylamino)-1-(4-ethynylphenyl)-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[tert-butyl-[2-(tert-butylamino)-1-(4-ethynylphenyl)-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate
• PubChem CID: 18035424
• Molecular Formula: C26H39N3O5
• Molecular Weight: 473.61 g/mol
• Exact Mass: 473.29
• IUPAC Name: tert-butyl N-[1-[tert-butyl-[2-(tert-butylamino)-1-(4-ethynylphenyl)-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate
• SMILES: C#Cc1ccc(C(C(=O)NC(C)(C)C)N(C(=O)C(CO)NC(=O)OC(C)(C)C)C(C)(C)C)cc1
• InChI: InChI=1S/C26H39N3O5/c1-11-17-12-14-18(15-13-17)20(21(31)28-24(2,3)4)29(25(5,6)7)22(32)19(16-30)27-23(33)34-26(8,9)10/h1,12-15,19-20,30H,16H2,2-10H3,(H,27,33)(H,28,31)
• InChIKey: XPERCXGZGUIYHI-UHFFFAOYSA-N
• XLogP: 3.14
• TPSA: 107.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	473.61
LogP ≤ 5	3.14
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-[1-[tert-butyl-[2-(tert-butylamino)-1-(4-ethynylphenyl)-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[tert-butyl-[2-(tert-butylamino)-1-(4-ethynylphenyl)-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate (CID 18035424) is tert-butyl N-[1-[tert-butyl-[2-(tert-butylamino)-1-(4-ethynylphenyl)-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[tert-butyl-[2-(tert-butylamino)-1-(4-ethynylphenyl)-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[tert-butyl-[2-(tert-butylamino)-1-(4-ethynylphenyl)-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate is C#Cc1ccc(C(C(=O)NC(C)(C)C)N(C(=O)C(CO)NC(=O)OC(C)(C)C)C(C)(C)C)cc1.

What is the InChIKey of tert-butyl N-[1-[tert-butyl-[2-(tert-butylamino)-1-(4-ethynylphenyl)-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate?

The InChIKey is XPERCXGZGUIYHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H39N3O5/c1-11-17-12-14-18(15-13-17)20(21(31)28-24(2,3)4)29(25(5,6)7)22(32)19(16-30)27-23(33)34-26(8,9)10/h1,12-15,19-20,30H,16H2,2-10H3,(H,27,33)(H,28,31).

What are the key properties of tert-butyl N-[1-[tert-butyl-[2-(tert-butylamino)-1-(4-ethynylphenyl)-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate?

tert-butyl N-[1-[tert-butyl-[2-(tert-butylamino)-1-(4-ethynylphenyl)-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate has a molecular weight of 473.61 g/mol, XLogP of 3.14, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[tert-butyl-[2-(tert-butylamino)-1-(4-ethynylphenyl)-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 18035424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).