tert-butyl N-[3-hydroxy-1-[[1-(3-hydroxyphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-pentylamino]-1-oxopropan-2-yl]carbamate

C26H43N3O6 — CID 18036251

About tert-butyl N-[3-hydroxy-1-[[1-(3-hydroxyphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-pentylamino]-1-oxopropan-2-yl]carbamate

tert-butyl N-[3-hydroxy-1-[[1-(3-hydroxyphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-pentylamino]-1-oxopropan-2-yl]carbamate (PubChem CID 18036251) has the molecular formula C26H43N3O6 and a molecular weight of 493.65 g/mol. Its IUPAC name is tert-butyl N-[3-hydroxy-1-[[1-(3-hydroxyphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-pentylamino]-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[3-hydroxy-1-[[1-(3-hydroxyphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-pentylamino]-1-oxopropan-2-yl]carbamate
• PubChem CID: 18036251
• Molecular Formula: C26H43N3O6
• Molecular Weight: 493.65 g/mol
• Exact Mass: 493.32
• IUPAC Name: tert-butyl N-[3-hydroxy-1-[[1-(3-hydroxyphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-pentylamino]-1-oxopropan-2-yl]carbamate
• SMILES: CCCCCN(C(=O)C(CO)NC(=O)OC(C)(C)C)C(C(=O)NC(C)CCC)c1cccc(O)c1
• InChI: InChI=1S/C26H43N3O6/c1-7-9-10-15-29(24(33)21(17-30)28-25(34)35-26(4,5)6)22(19-13-11-14-20(31)16-19)23(32)27-18(3)12-8-2/h11,13-14,16,18,21-22,30-31H,7-10,12,15,17H2,1-6H3,(H,27,32)(H,28,34)
• InChIKey: LUYPVKPGEANNCT-UHFFFAOYSA-N
• XLogP: 3.64
• TPSA: 128.20 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	493.65
LogP ≤ 5	3.64
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-[3-hydroxy-1-[[1-(3-hydroxyphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-pentylamino]-1-oxopropan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[3-hydroxy-1-[[1-(3-hydroxyphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-pentylamino]-1-oxopropan-2-yl]carbamate (CID 18036251) is tert-butyl N-[3-hydroxy-1-[[1-(3-hydroxyphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-pentylamino]-1-oxopropan-2-yl]carbamate.

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

The canonical SMILES for tert-butyl N-[3-hydroxy-1-[[1-(3-hydroxyphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-pentylamino]-1-oxopropan-2-yl]carbamate is CCCCCN(C(=O)C(CO)NC(=O)OC(C)(C)C)C(C(=O)NC(C)CCC)c1cccc(O)c1.

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

The InChIKey is LUYPVKPGEANNCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H43N3O6/c1-7-9-10-15-29(24(33)21(17-30)28-25(34)35-26(4,5)6)22(19-13-11-14-20(31)16-19)23(32)27-18(3)12-8-2/h11,13-14,16,18,21-22,30-31H,7-10,12,15,17H2,1-6H3,(H,27,32)(H,28,34).

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

tert-butyl N-[3-hydroxy-1-[[1-(3-hydroxyphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-pentylamino]-1-oxopropan-2-yl]carbamate has a molecular weight of 493.65 g/mol, XLogP of 3.64, 13 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[3-hydroxy-1-[[1-(3-hydroxyphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-pentylamino]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 18036251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).