tert-butyl N-[4-amino-1-[butyl-[1-(2-hydroxy-3-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-1,4-dioxobutan-2-yl]carbamate

About tert-butyl N-[4-amino-1-[butyl-[1-(2-hydroxy-3-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-1,4-dioxobutan-2-yl]carbamate

tert-butyl N-[4-amino-1-[butyl-[1-(2-hydroxy-3-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-1,4-dioxobutan-2-yl]carbamate (PubChem CID 18052883) has the molecular formula C25H40N4O6 and a molecular weight of 492.62 g/mol. Its IUPAC name is tert-butyl N-[4-amino-1-[butyl-[1-(2-hydroxy-3-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-1,4-dioxobutan-2-yl]carbamate.

Molecular Properties

Compound Name	tert-butyl N-[4-amino-1-[butyl-[1-(2-hydroxy-3-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-1,4-dioxobutan-2-yl]carbamate
PubChem CID	18052883
Molecular Formula	C25H40N4O6
Molecular Weight	492.62 g/mol
Exact Mass	492.29
IUPAC Name	tert-butyl N-[4-amino-1-[butyl-[1-(2-hydroxy-3-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-1,4-dioxobutan-2-yl]carbamate
SMILES	CCCCN(C(=O)C(CC(N)=O)NC(=O)OC(C)(C)C)C(C(=O)NC(C)C)c1cccc(C)c1O
InChI	InChI=1S/C25H40N4O6/c1-8-9-13-29(23(33)18(14-19(26)30)28-24(34)35-25(5,6)7)20(22(32)27-15(2)3)17-12-10-11-16(4)21(17)31/h10-12,15,18,20,31H,8-9,13-14H2,1-7H3,(H2,26,30)(H,27,32)(H,28,34)
InChIKey	GHTKNZONQWCOFX-UHFFFAOYSA-N
XLogP	2.66
TPSA	151.06 Å²
H-Bond Donors	4
H-Bond Acceptors	6
Rotatable Bonds	11
Heavy Atoms	35
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	492.62
LogP ≤ 5	2.66
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-amino-1-[butyl-[1-(2-hydroxy-3-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-1,4-dioxobutan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[4-amino-1-[butyl-[1-(2-hydroxy-3-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-1,4-dioxobutan-2-yl]carbamate (CID 18052883) is tert-butyl N-[4-amino-1-[butyl-[1-(2-hydroxy-3-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-1,4-dioxobutan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[4-amino-1-[butyl-[1-(2-hydroxy-3-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-1,4-dioxobutan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[4-amino-1-[butyl-[1-(2-hydroxy-3-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-1,4-dioxobutan-2-yl]carbamate is CCCCN(C(=O)C(CC(N)=O)NC(=O)OC(C)(C)C)C(C(=O)NC(C)C)c1cccc(C)c1O.

What is the InChIKey of tert-butyl N-[4-amino-1-[butyl-[1-(2-hydroxy-3-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-1,4-dioxobutan-2-yl]carbamate?

The InChIKey is GHTKNZONQWCOFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H40N4O6/c1-8-9-13-29(23(33)18(14-19(26)30)28-24(34)35-25(5,6)7)20(22(32)27-15(2)3)17-12-10-11-16(4)21(17)31/h10-12,15,18,20,31H,8-9,13-14H2,1-7H3,(H2,26,30)(H,27,32)(H,28,34).

What are the key properties of tert-butyl N-[4-amino-1-[butyl-[1-(2-hydroxy-3-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-1,4-dioxobutan-2-yl]carbamate?

tert-butyl N-[4-amino-1-[butyl-[1-(2-hydroxy-3-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-1,4-dioxobutan-2-yl]carbamate has a molecular weight of 492.62 g/mol, XLogP of 2.66, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[4-amino-1-[butyl-[1-(2-hydroxy-3-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-1,4-dioxobutan-2-yl]carbamate is sourced from PubChem (CID 18052883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).