tert-butyl N-[1-[[2-(butylamino)-1-(2,3-dimethylphenyl)-2-oxoethyl]-(2-hydroxyethyl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate

C30H43N3O6 — CID 18068305

About tert-butyl N-[1-[[2-(butylamino)-1-(2,3-dimethylphenyl)-2-oxoethyl]-(2-hydroxyethyl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate

tert-butyl N-[1-[[2-(butylamino)-1-(2,3-dimethylphenyl)-2-oxoethyl]-(2-hydroxyethyl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate (PubChem CID 18068305) has the molecular formula C30H43N3O6 and a molecular weight of 541.69 g/mol. Its IUPAC name is tert-butyl N-[1-[[2-(butylamino)-1-(2,3-dimethylphenyl)-2-oxoethyl]-(2-hydroxyethyl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[[2-(butylamino)-1-(2,3-dimethylphenyl)-2-oxoethyl]-(2-hydroxyethyl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
• PubChem CID: 18068305
• Molecular Formula: C30H43N3O6
• Molecular Weight: 541.69 g/mol
• Exact Mass: 541.32
• IUPAC Name: tert-butyl N-[1-[[2-(butylamino)-1-(2,3-dimethylphenyl)-2-oxoethyl]-(2-hydroxyethyl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
• SMILES: CCCCNC(=O)C(c1cccc(C)c1C)N(CCO)C(=O)C(Cc1ccc(O)cc1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C30H43N3O6/c1-7-8-16-31-27(36)26(24-11-9-10-20(2)21(24)3)33(17-18-34)28(37)25(32-29(38)39-30(4,5)6)19-22-12-14-23(35)15-13-22/h9-15,25-26,34-35H,7-8,16-19H2,1-6H3,(H,31,36)(H,32,38)
• InChIKey: FGLALAFJYJSRMS-UHFFFAOYSA-N
• XLogP: 3.92
• TPSA: 128.20 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.69
LogP ≤ 5	3.92
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[2-(butylamino)-1-(2,3-dimethylphenyl)-2-oxoethyl]-(2-hydroxyethyl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[[2-(butylamino)-1-(2,3-dimethylphenyl)-2-oxoethyl]-(2-hydroxyethyl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate (CID 18068305) is tert-butyl N-[1-[[2-(butylamino)-1-(2,3-dimethylphenyl)-2-oxoethyl]-(2-hydroxyethyl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[[2-(butylamino)-1-(2,3-dimethylphenyl)-2-oxoethyl]-(2-hydroxyethyl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[[2-(butylamino)-1-(2,3-dimethylphenyl)-2-oxoethyl]-(2-hydroxyethyl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate is CCCCNC(=O)C(c1cccc(C)c1C)N(CCO)C(=O)C(Cc1ccc(O)cc1)NC(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl N-[1-[[2-(butylamino)-1-(2,3-dimethylphenyl)-2-oxoethyl]-(2-hydroxyethyl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate?

The InChIKey is FGLALAFJYJSRMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H43N3O6/c1-7-8-16-31-27(36)26(24-11-9-10-20(2)21(24)3)33(17-18-34)28(37)25(32-29(38)39-30(4,5)6)19-22-12-14-23(35)15-13-22/h9-15,25-26,34-35H,7-8,16-19H2,1-6H3,(H,31,36)(H,32,38).

What are the key properties of tert-butyl N-[1-[[2-(butylamino)-1-(2,3-dimethylphenyl)-2-oxoethyl]-(2-hydroxyethyl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate?

tert-butyl N-[1-[[2-(butylamino)-1-(2,3-dimethylphenyl)-2-oxoethyl]-(2-hydroxyethyl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate has a molecular weight of 541.69 g/mol, XLogP of 3.92, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[[2-(butylamino)-1-(2,3-dimethylphenyl)-2-oxoethyl]-(2-hydroxyethyl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 18068305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).