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

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

tert-butyl N-[1-[butan-2-yl-[1-(4-hydroxy-3-methylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate (PubChem CID 18024762) has the molecular formula C29H49N3O5 and a molecular weight of 519.73 g/mol. Its IUPAC name is tert-butyl N-[1-[butan-2-yl-[1-(4-hydroxy-3-methylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate.

Molecular Properties

Compound Name	tert-butyl N-[1-[butan-2-yl-[1-(4-hydroxy-3-methylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate
PubChem CID	18024762
Molecular Formula	C29H49N3O5
Molecular Weight	519.73 g/mol
Exact Mass	519.37
IUPAC Name	tert-butyl N-[1-[butan-2-yl-[1-(4-hydroxy-3-methylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate
SMILES	CCCCCNC(=O)C(c1ccc(O)c(C)c1)N(C(=O)C(NC(=O)OC(C)(C)C)C(C)CC)C(C)CC
InChI	InChI=1S/C29H49N3O5/c1-10-13-14-17-30-26(34)25(22-15-16-23(33)20(5)18-22)32(21(6)12-3)27(35)24(19(4)11-2)31-28(36)37-29(7,8)9/h15-16,18-19,21,24-25,33H,10-14,17H2,1-9H3,(H,30,34)(H,31,36)
InChIKey	ZLNVLAKTVBZYLI-UHFFFAOYSA-N
XLogP	5.61
TPSA	107.97 Å²
H-Bond Donors	3
H-Bond Acceptors	5
Rotatable Bonds	13
Heavy Atoms	37
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.73
LogP ≤ 5	5.61
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-[butan-2-yl-[1-(4-hydroxy-3-methylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[butan-2-yl-[1-(4-hydroxy-3-methylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate (CID 18024762) is tert-butyl N-[1-[butan-2-yl-[1-(4-hydroxy-3-methylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate.

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

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

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

The InChIKey is ZLNVLAKTVBZYLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H49N3O5/c1-10-13-14-17-30-26(34)25(22-15-16-23(33)20(5)18-22)32(21(6)12-3)27(35)24(19(4)11-2)31-28(36)37-29(7,8)9/h15-16,18-19,21,24-25,33H,10-14,17H2,1-9H3,(H,30,34)(H,31,36).

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

tert-butyl N-[1-[butan-2-yl-[1-(4-hydroxy-3-methylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate has a molecular weight of 519.73 g/mol, XLogP of 5.61, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[butan-2-yl-[1-(4-hydroxy-3-methylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 18024762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).