tert-butyl N-[1-[cyclobutyl-[1-(4-hydroxy-3-methylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-1-oxopropan-2-yl]carbamate

About tert-butyl N-[1-[cyclobutyl-[1-(4-hydroxy-3-methylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-1-oxopropan-2-yl]carbamate

tert-butyl N-[1-[cyclobutyl-[1-(4-hydroxy-3-methylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-1-oxopropan-2-yl]carbamate (PubChem CID 18012222) has the molecular formula C26H41N3O5 and a molecular weight of 475.63 g/mol. Its IUPAC name is tert-butyl N-[1-[cyclobutyl-[1-(4-hydroxy-3-methylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Name	tert-butyl N-[1-[cyclobutyl-[1-(4-hydroxy-3-methylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-1-oxopropan-2-yl]carbamate
PubChem CID	18012222
Molecular Formula	C26H41N3O5
Molecular Weight	475.63 g/mol
Exact Mass	475.30
IUPAC Name	tert-butyl N-[1-[cyclobutyl-[1-(4-hydroxy-3-methylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-1-oxopropan-2-yl]carbamate
SMILES	CCCCCNC(=O)C(c1ccc(O)c(C)c1)N(C(=O)C(C)NC(=O)OC(C)(C)C)C1CCC1
InChI	InChI=1S/C26H41N3O5/c1-7-8-9-15-27-23(31)22(19-13-14-21(30)17(2)16-19)29(20-11-10-12-20)24(32)18(3)28-25(33)34-26(4,5)6/h13-14,16,18,20,22,30H,7-12,15H2,1-6H3,(H,27,31)(H,28,33)
InChIKey	SIBRERFVICKCSB-UHFFFAOYSA-N
XLogP	4.34
TPSA	107.97 Å²
H-Bond Donors	3
H-Bond Acceptors	5
Rotatable Bonds	10
Heavy Atoms	34
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	475.63
LogP ≤ 5	4.34
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[cyclobutyl-[1-(4-hydroxy-3-methylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-1-oxopropan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[cyclobutyl-[1-(4-hydroxy-3-methylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-1-oxopropan-2-yl]carbamate (CID 18012222) is tert-butyl N-[1-[cyclobutyl-[1-(4-hydroxy-3-methylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-1-oxopropan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[cyclobutyl-[1-(4-hydroxy-3-methylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-1-oxopropan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[cyclobutyl-[1-(4-hydroxy-3-methylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-1-oxopropan-2-yl]carbamate is CCCCCNC(=O)C(c1ccc(O)c(C)c1)N(C(=O)C(C)NC(=O)OC(C)(C)C)C1CCC1.

What is the InChIKey of tert-butyl N-[1-[cyclobutyl-[1-(4-hydroxy-3-methylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-1-oxopropan-2-yl]carbamate?

The InChIKey is SIBRERFVICKCSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H41N3O5/c1-7-8-9-15-27-23(31)22(19-13-14-21(30)17(2)16-19)29(20-11-10-12-20)24(32)18(3)28-25(33)34-26(4,5)6/h13-14,16,18,20,22,30H,7-12,15H2,1-6H3,(H,27,31)(H,28,33).

What are the key properties of tert-butyl N-[1-[cyclobutyl-[1-(4-hydroxy-3-methylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-1-oxopropan-2-yl]carbamate?

tert-butyl N-[1-[cyclobutyl-[1-(4-hydroxy-3-methylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-1-oxopropan-2-yl]carbamate has a molecular weight of 475.63 g/mol, XLogP of 4.34, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[cyclobutyl-[1-(4-hydroxy-3-methylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 18012222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).