tert-butyl N-[(2S,4Z,5Z)-1-[1-benzofuran-5-ylmethyl(2-methylpropyl)amino]-4-ethylidene-1-oxoocta-5,7-dien-2-yl]carbamate

C28H38N2O4 — CID 145147487

About tert-butyl N-[(2S,4Z,5Z)-1-[1-benzofuran-5-ylmethyl(2-methylpropyl)amino]-4-ethylidene-1-oxoocta-5,7-dien-2-yl]carbamate

tert-butyl N-[(2S,4Z,5Z)-1-[1-benzofuran-5-ylmethyl(2-methylpropyl)amino]-4-ethylidene-1-oxoocta-5,7-dien-2-yl]carbamate (PubChem CID 145147487) has the molecular formula C28H38N2O4 and a molecular weight of 466.62 g/mol. Its IUPAC name is tert-butyl N-[(2S,4Z,5Z)-1-[1-benzofuran-5-ylmethyl(2-methylpropyl)amino]-4-ethylidene-1-oxoocta-5,7-dien-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2S,4Z,5Z)-1-[1-benzofuran-5-ylmethyl(2-methylpropyl)amino]-4-ethylidene-1-oxoocta-5,7-dien-2-yl]carbamate
• PubChem CID: 145147487
• Molecular Formula: C28H38N2O4
• Molecular Weight: 466.62 g/mol
• Exact Mass: 466.28
• IUPAC Name: tert-butyl N-[(2S,4Z,5Z)-1-[1-benzofuran-5-ylmethyl(2-methylpropyl)amino]-4-ethylidene-1-oxoocta-5,7-dien-2-yl]carbamate
• SMILES: C=C/C=C\C(=C/C)C[C@H](NC(=O)OC(C)(C)C)C(=O)N(Cc1ccc2occc2c1)CC(C)C
• InChI: InChI=1S/C28H38N2O4/c1-8-10-11-21(9-2)17-24(29-27(32)34-28(5,6)7)26(31)30(18-20(3)4)19-22-12-13-25-23(16-22)14-15-33-25/h8-16,20,24H,1,17-19H2,2-7H3,(H,29,32)/b11-10-,21-9+/t24-/m0/s1
• InChIKey: ROPFYUKDHUITPX-BIRJJMSUSA-N
• XLogP: 6.39
• TPSA: 71.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	466.62
LogP ≤ 5	6.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S,4Z,5Z)-1-[1-benzofuran-5-ylmethyl(2-methylpropyl)amino]-4-ethylidene-1-oxoocta-5,7-dien-2-yl]carbamate?

The IUPAC name of tert-butyl N-[(2S,4Z,5Z)-1-[1-benzofuran-5-ylmethyl(2-methylpropyl)amino]-4-ethylidene-1-oxoocta-5,7-dien-2-yl]carbamate (CID 145147487) is tert-butyl N-[(2S,4Z,5Z)-1-[1-benzofuran-5-ylmethyl(2-methylpropyl)amino]-4-ethylidene-1-oxoocta-5,7-dien-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(2S,4Z,5Z)-1-[1-benzofuran-5-ylmethyl(2-methylpropyl)amino]-4-ethylidene-1-oxoocta-5,7-dien-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[(2S,4Z,5Z)-1-[1-benzofuran-5-ylmethyl(2-methylpropyl)amino]-4-ethylidene-1-oxoocta-5,7-dien-2-yl]carbamate is C=C/C=C\C(=C/C)C[C@H](NC(=O)OC(C)(C)C)C(=O)N(Cc1ccc2occc2c1)CC(C)C.

What is the InChIKey of tert-butyl N-[(2S,4Z,5Z)-1-[1-benzofuran-5-ylmethyl(2-methylpropyl)amino]-4-ethylidene-1-oxoocta-5,7-dien-2-yl]carbamate?

The InChIKey is ROPFYUKDHUITPX-BIRJJMSUSA-N. The full InChI is InChI=1S/C28H38N2O4/c1-8-10-11-21(9-2)17-24(29-27(32)34-28(5,6)7)26(31)30(18-20(3)4)19-22-12-13-25-23(16-22)14-15-33-25/h8-16,20,24H,1,17-19H2,2-7H3,(H,29,32)/b11-10-,21-9+/t24-/m0/s1.

What are the key properties of tert-butyl N-[(2S,4Z,5Z)-1-[1-benzofuran-5-ylmethyl(2-methylpropyl)amino]-4-ethylidene-1-oxoocta-5,7-dien-2-yl]carbamate?

tert-butyl N-[(2S,4Z,5Z)-1-[1-benzofuran-5-ylmethyl(2-methylpropyl)amino]-4-ethylidene-1-oxoocta-5,7-dien-2-yl]carbamate has a molecular weight of 466.62 g/mol, XLogP of 6.39, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S,4Z,5Z)-1-[1-benzofuran-5-ylmethyl(2-methylpropyl)amino]-4-ethylidene-1-oxoocta-5,7-dien-2-yl]carbamate is sourced from PubChem (CID 145147487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).