tert-butyl N-[1-[ethyl-[2-oxo-2-(pentylamino)-1-phenylethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate

C26H43N3O4 — CID 18021072

About tert-butyl N-[1-[ethyl-[2-oxo-2-(pentylamino)-1-phenylethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate

tert-butyl N-[1-[ethyl-[2-oxo-2-(pentylamino)-1-phenylethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate (PubChem CID 18021072) has the molecular formula C26H43N3O4 and a molecular weight of 461.65 g/mol. Its IUPAC name is tert-butyl N-[1-[ethyl-[2-oxo-2-(pentylamino)-1-phenylethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[ethyl-[2-oxo-2-(pentylamino)-1-phenylethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate
• PubChem CID: 18021072
• Molecular Formula: C26H43N3O4
• Molecular Weight: 461.65 g/mol
• Exact Mass: 461.33
• IUPAC Name: tert-butyl N-[1-[ethyl-[2-oxo-2-(pentylamino)-1-phenylethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate
• SMILES: CCCCCNC(=O)C(c1ccccc1)N(CC)C(=O)C(NC(=O)OC(C)(C)C)C(C)CC
• InChI: InChI=1S/C26H43N3O4/c1-8-11-15-18-27-23(30)22(20-16-13-12-14-17-20)29(10-3)24(31)21(19(4)9-2)28-25(32)33-26(5,6)7/h12-14,16-17,19,21-22H,8-11,15,18H2,1-7H3,(H,27,30)(H,28,32)
• InChIKey: NKGQALPBHQCVBS-UHFFFAOYSA-N
• XLogP: 4.82
• TPSA: 87.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	461.65
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of tert-butyl N-[1-[ethyl-[2-oxo-2-(pentylamino)-1-phenylethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate (CID 18021072) is tert-butyl N-[1-[ethyl-[2-oxo-2-(pentylamino)-1-phenylethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate.

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

The canonical SMILES for tert-butyl N-[1-[ethyl-[2-oxo-2-(pentylamino)-1-phenylethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate is CCCCCNC(=O)C(c1ccccc1)N(CC)C(=O)C(NC(=O)OC(C)(C)C)C(C)CC.

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

The InChIKey is NKGQALPBHQCVBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H43N3O4/c1-8-11-15-18-27-23(30)22(20-16-13-12-14-17-20)29(10-3)24(31)21(19(4)9-2)28-25(32)33-26(5,6)7/h12-14,16-17,19,21-22H,8-11,15,18H2,1-7H3,(H,27,30)(H,28,32).

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

tert-butyl N-[1-[ethyl-[2-oxo-2-(pentylamino)-1-phenylethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate has a molecular weight of 461.65 g/mol, XLogP of 4.82, 12 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-[2-oxo-2-(pentylamino)-1-phenylethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 18021072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).