tert-butyl N-[1-[ethynyl-[1-(4-hydroxyphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate

C29H37N3O6 — CID 18067047

About tert-butyl N-[1-[ethynyl-[1-(4-hydroxyphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate

tert-butyl N-[1-[ethynyl-[1-(4-hydroxyphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate (PubChem CID 18067047) has the molecular formula C29H37N3O6 and a molecular weight of 523.63 g/mol. Its IUPAC name is tert-butyl N-[1-[ethynyl-[1-(4-hydroxyphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[ethynyl-[1-(4-hydroxyphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
• PubChem CID: 18067047
• Molecular Formula: C29H37N3O6
• Molecular Weight: 523.63 g/mol
• Exact Mass: 523.27
• IUPAC Name: tert-butyl N-[1-[ethynyl-[1-(4-hydroxyphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
• SMILES: C#CN(C(=O)C(Cc1ccc(O)cc1)NC(=O)OC(C)(C)C)C(C(=O)NCCCCC)c1ccc(O)cc1
• InChI: InChI=1S/C29H37N3O6/c1-6-8-9-18-30-26(35)25(21-12-16-23(34)17-13-21)32(7-2)27(36)24(31-28(37)38-29(3,4)5)19-20-10-14-22(33)15-11-20/h2,10-17,24-25,33-34H,6,8-9,18-19H2,1,3-5H3,(H,30,35)(H,31,37)
• InChIKey: KNKJFIVVUDHORA-UHFFFAOYSA-N
• XLogP: 4.00
• TPSA: 128.20 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.63
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[ethynyl-[1-(4-hydroxyphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[ethynyl-[1-(4-hydroxyphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate (CID 18067047) is tert-butyl N-[1-[ethynyl-[1-(4-hydroxyphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[ethynyl-[1-(4-hydroxyphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[ethynyl-[1-(4-hydroxyphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate is C#CN(C(=O)C(Cc1ccc(O)cc1)NC(=O)OC(C)(C)C)C(C(=O)NCCCCC)c1ccc(O)cc1.

What is the InChIKey of tert-butyl N-[1-[ethynyl-[1-(4-hydroxyphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate?

The InChIKey is KNKJFIVVUDHORA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N3O6/c1-6-8-9-18-30-26(35)25(21-12-16-23(34)17-13-21)32(7-2)27(36)24(31-28(37)38-29(3,4)5)19-20-10-14-22(33)15-11-20/h2,10-17,24-25,33-34H,6,8-9,18-19H2,1,3-5H3,(H,30,35)(H,31,37).

What are the key properties of tert-butyl N-[1-[ethynyl-[1-(4-hydroxyphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate?

tert-butyl N-[1-[ethynyl-[1-(4-hydroxyphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate has a molecular weight of 523.63 g/mol, XLogP of 4.00, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[ethynyl-[1-(4-hydroxyphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 18067047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).