tert-butyl N-[1-[[2-(tert-butylamino)-1-(2-hydroxyphenyl)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate

C29H49N3O5 — CID 18042744

About tert-butyl N-[1-[[2-(tert-butylamino)-1-(2-hydroxyphenyl)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate

tert-butyl N-[1-[[2-(tert-butylamino)-1-(2-hydroxyphenyl)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 18042744) has the molecular formula C29H49N3O5 and a molecular weight of 519.73 g/mol. Its IUPAC name is tert-butyl N-[1-[[2-(tert-butylamino)-1-(2-hydroxyphenyl)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[[2-(tert-butylamino)-1-(2-hydroxyphenyl)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 18042744
• Molecular Formula: C29H49N3O5
• Molecular Weight: 519.73 g/mol
• Exact Mass: 519.37
• IUPAC Name: tert-butyl N-[1-[[2-(tert-butylamino)-1-(2-hydroxyphenyl)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: CC(C)CCC(C)N(C(=O)C(NC(=O)OC(C)(C)C)C(C)C)C(C(=O)NC(C)(C)C)c1ccccc1O
• InChI: InChI=1S/C29H49N3O5/c1-18(2)16-17-20(5)32(26(35)23(19(3)4)30-27(36)37-29(9,10)11)24(25(34)31-28(6,7)8)21-14-12-13-15-22(21)33/h12-15,18-20,23-24,33H,16-17H2,1-11H3,(H,30,36)(H,31,34)
• InChIKey: QODLONCGWMWTAJ-UHFFFAOYSA-N
• XLogP: 5.55
• TPSA: 107.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.73
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[2-(tert-butylamino)-1-(2-hydroxyphenyl)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[[2-(tert-butylamino)-1-(2-hydroxyphenyl)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate (CID 18042744) is tert-butyl N-[1-[[2-(tert-butylamino)-1-(2-hydroxyphenyl)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[[2-(tert-butylamino)-1-(2-hydroxyphenyl)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[[2-(tert-butylamino)-1-(2-hydroxyphenyl)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate is CC(C)CCC(C)N(C(=O)C(NC(=O)OC(C)(C)C)C(C)C)C(C(=O)NC(C)(C)C)c1ccccc1O.

What is the InChIKey of tert-butyl N-[1-[[2-(tert-butylamino)-1-(2-hydroxyphenyl)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is QODLONCGWMWTAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H49N3O5/c1-18(2)16-17-20(5)32(26(35)23(19(3)4)30-27(36)37-29(9,10)11)24(25(34)31-28(6,7)8)21-14-12-13-15-22(21)33/h12-15,18-20,23-24,33H,16-17H2,1-11H3,(H,30,36)(H,31,34).

What are the key properties of tert-butyl N-[1-[[2-(tert-butylamino)-1-(2-hydroxyphenyl)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate?

tert-butyl N-[1-[[2-(tert-butylamino)-1-(2-hydroxyphenyl)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 519.73 g/mol, XLogP of 5.55, 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-[[2-(tert-butylamino)-1-(2-hydroxyphenyl)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 18042744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).