Tert-butyl N-[1-[[2-(4-methoxyanilino)-2-oxo-1-phenylethyl]-prop-2-enylamino]-3-methyl-1-oxobutan-2-yl]carbamate

C₂₈H₃₇N₃O₅ — CID 18039034

About Tert-butyl N-[1-[[2-(4-methoxyanilino)-2-oxo-1-phenylethyl]-prop-2-enylamino]-3-methyl-1-oxobutan-2-yl]carbamate

Tert-butyl N-[1-[[2-(4-methoxyanilino)-2-oxo-1-phenylethyl]-prop-2-enylamino]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 18039034) has the molecular formula C₂₈H₃₇N₃O₅ and a molecular weight of 495.62 g/mol. Its IUPAC name is tert-butyl N-[1-[[2-(4-methoxyanilino)-2-oxo-1-phenylethyl]-prop-2-enylamino]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: Tert-butyl N-[1-[[2-(4-methoxyanilino)-2-oxo-1-phenylethyl]-prop-2-enylamino]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 18039034
• Molecular Formula: C₂₈H₃₇N₃O₅
• Molecular Weight: 495.62 g/mol
• Exact Mass: 495.27
• IUPAC Name: tert-butyl N-[1-[[2-(4-methoxyanilino)-2-oxo-1-phenylethyl]-prop-2-enylamino]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: C=CCN(C(=O)C(NC(=O)OC(C)(C)C)C(C)C)C(C(=O)Nc1ccc(OC)cc1)c1ccccc1
• InChI: InChI=1S/C28H37N3O5/c1-8-18-31(26(33)23(19(2)3)30-27(34)36-28(4,5)6)24(20-12-10-9-11-13-20)25(32)29-21-14-16-22(35-7)17-15-21/h8-17,19,23-24H,1,18H2,2-7H3,(H,29,32)(H,30,34)
• InChIKey: LLGGVTGGKVGDFO-UHFFFAOYSA-N
• XLogP: 4.94
• TPSA: 96.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	495.62
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of Tert-butyl N-[1-[[2-(4-methoxyanilino)-2-oxo-1-phenylethyl]-prop-2-enylamino]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of Tert-butyl N-[1-[[2-(4-methoxyanilino)-2-oxo-1-phenylethyl]-prop-2-enylamino]-3-methyl-1-oxobutan-2-yl]carbamate (CID 18039034) is tert-butyl N-[1-[[2-(4-methoxyanilino)-2-oxo-1-phenylethyl]-prop-2-enylamino]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for Tert-butyl N-[1-[[2-(4-methoxyanilino)-2-oxo-1-phenylethyl]-prop-2-enylamino]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for Tert-butyl N-[1-[[2-(4-methoxyanilino)-2-oxo-1-phenylethyl]-prop-2-enylamino]-3-methyl-1-oxobutan-2-yl]carbamate is C=CCN(C(=O)C(NC(=O)OC(C)(C)C)C(C)C)C(C(=O)Nc1ccc(OC)cc1)c1ccccc1.

What is the InChIKey of Tert-butyl N-[1-[[2-(4-methoxyanilino)-2-oxo-1-phenylethyl]-prop-2-enylamino]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is LLGGVTGGKVGDFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N3O5/c1-8-18-31(26(33)23(19(2)3)30-27(34)36-28(4,5)6)24(20-12-10-9-11-13-20)25(32)29-21-14-16-22(35-7)17-15-21/h8-17,19,23-24H,1,18H2,2-7H3,(H,29,32)(H,30,34).

What are the key properties of Tert-butyl N-[1-[[2-(4-methoxyanilino)-2-oxo-1-phenylethyl]-prop-2-enylamino]-3-methyl-1-oxobutan-2-yl]carbamate?

Tert-butyl N-[1-[[2-(4-methoxyanilino)-2-oxo-1-phenylethyl]-prop-2-enylamino]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 495.62 g/mol, XLogP of 4.94, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for Tert-butyl N-[1-[[2-(4-methoxyanilino)-2-oxo-1-phenylethyl]-prop-2-enylamino]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 18039034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 18039034 — identifiers, structure, computed properties (public domain)

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