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

C31H45N3O5 — CID 18047475

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

tert-butyl N-[1-[butan-2-yl-[1-(2-hydroxy-3-methylphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate (PubChem CID 18047475) has the molecular formula C31H45N3O5 and a molecular weight of 539.72 g/mol. Its IUPAC name is tert-butyl N-[1-[butan-2-yl-[1-(2-hydroxy-3-methylphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[butan-2-yl-[1-(2-hydroxy-3-methylphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
• PubChem CID: 18047475
• Molecular Formula: C31H45N3O5
• Molecular Weight: 539.72 g/mol
• Exact Mass: 539.34
• IUPAC Name: tert-butyl N-[1-[butan-2-yl-[1-(2-hydroxy-3-methylphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
• SMILES: CCC(C)N(C(=O)C(CC(C)C)NC(=O)OC(C)(C)C)C(C(=O)Nc1ccccc1C)c1cccc(C)c1O
• InChI: InChI=1S/C31H45N3O5/c1-10-22(6)34(29(37)25(18-19(2)3)33-30(38)39-31(7,8)9)26(23-16-13-15-21(5)27(23)35)28(36)32-24-17-12-11-14-20(24)4/h11-17,19,22,25-26,35H,10,18H2,1-9H3,(H,32,36)(H,33,38)
• InChIKey: JXWHMRFQOUFABB-UHFFFAOYSA-N
• XLogP: 6.26
• TPSA: 107.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.72
LogP ≤ 5	6.26
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-[butan-2-yl-[1-(2-hydroxy-3-methylphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[butan-2-yl-[1-(2-hydroxy-3-methylphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate (CID 18047475) is tert-butyl N-[1-[butan-2-yl-[1-(2-hydroxy-3-methylphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate.

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

The canonical SMILES for tert-butyl N-[1-[butan-2-yl-[1-(2-hydroxy-3-methylphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate is CCC(C)N(C(=O)C(CC(C)C)NC(=O)OC(C)(C)C)C(C(=O)Nc1ccccc1C)c1cccc(C)c1O.

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

The InChIKey is JXWHMRFQOUFABB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H45N3O5/c1-10-22(6)34(29(37)25(18-19(2)3)33-30(38)39-31(7,8)9)26(23-16-13-15-21(5)27(23)35)28(36)32-24-17-12-11-14-20(24)4/h11-17,19,22,25-26,35H,10,18H2,1-9H3,(H,32,36)(H,33,38).

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

tert-butyl N-[1-[butan-2-yl-[1-(2-hydroxy-3-methylphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate has a molecular weight of 539.72 g/mol, XLogP of 6.26, 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-[butan-2-yl-[1-(2-hydroxy-3-methylphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 18047475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).