tert-butyl N-[3-hydroxy-1-[[1-(4-hydroxyphenyl)-2-oxo-2-(pentylamino)ethyl]-(5-methylhexan-2-yl)amino]-1-oxopropan-2-yl]carbamate

C28H47N3O6 — CID 18037122

About tert-butyl N-[3-hydroxy-1-[[1-(4-hydroxyphenyl)-2-oxo-2-(pentylamino)ethyl]-(5-methylhexan-2-yl)amino]-1-oxopropan-2-yl]carbamate

tert-butyl N-[3-hydroxy-1-[[1-(4-hydroxyphenyl)-2-oxo-2-(pentylamino)ethyl]-(5-methylhexan-2-yl)amino]-1-oxopropan-2-yl]carbamate (PubChem CID 18037122) has the molecular formula C28H47N3O6 and a molecular weight of 521.70 g/mol. Its IUPAC name is tert-butyl N-[3-hydroxy-1-[[1-(4-hydroxyphenyl)-2-oxo-2-(pentylamino)ethyl]-(5-methylhexan-2-yl)amino]-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[3-hydroxy-1-[[1-(4-hydroxyphenyl)-2-oxo-2-(pentylamino)ethyl]-(5-methylhexan-2-yl)amino]-1-oxopropan-2-yl]carbamate
• PubChem CID: 18037122
• Molecular Formula: C28H47N3O6
• Molecular Weight: 521.70 g/mol
• Exact Mass: 521.35
• IUPAC Name: tert-butyl N-[3-hydroxy-1-[[1-(4-hydroxyphenyl)-2-oxo-2-(pentylamino)ethyl]-(5-methylhexan-2-yl)amino]-1-oxopropan-2-yl]carbamate
• SMILES: CCCCCNC(=O)C(c1ccc(O)cc1)N(C(=O)C(CO)NC(=O)OC(C)(C)C)C(C)CCC(C)C
• InChI: InChI=1S/C28H47N3O6/c1-8-9-10-17-29-25(34)24(21-13-15-22(33)16-14-21)31(20(4)12-11-19(2)3)26(35)23(18-32)30-27(36)37-28(5,6)7/h13-16,19-20,23-24,32-33H,8-12,17-18H2,1-7H3,(H,29,34)(H,30,36)
• InChIKey: GVESDQOOFGCNBB-UHFFFAOYSA-N
• XLogP: 4.28
• TPSA: 128.20 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.70
LogP ≤ 5	4.28
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-(4-hydroxyphenyl)-2-oxo-2-(pentylamino)ethyl]-(5-methylhexan-2-yl)amino]-1-oxopropan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[3-hydroxy-1-[[1-(4-hydroxyphenyl)-2-oxo-2-(pentylamino)ethyl]-(5-methylhexan-2-yl)amino]-1-oxopropan-2-yl]carbamate (CID 18037122) is tert-butyl N-[3-hydroxy-1-[[1-(4-hydroxyphenyl)-2-oxo-2-(pentylamino)ethyl]-(5-methylhexan-2-yl)amino]-1-oxopropan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[3-hydroxy-1-[[1-(4-hydroxyphenyl)-2-oxo-2-(pentylamino)ethyl]-(5-methylhexan-2-yl)amino]-1-oxopropan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[3-hydroxy-1-[[1-(4-hydroxyphenyl)-2-oxo-2-(pentylamino)ethyl]-(5-methylhexan-2-yl)amino]-1-oxopropan-2-yl]carbamate is CCCCCNC(=O)C(c1ccc(O)cc1)N(C(=O)C(CO)NC(=O)OC(C)(C)C)C(C)CCC(C)C.

What is the InChIKey of tert-butyl N-[3-hydroxy-1-[[1-(4-hydroxyphenyl)-2-oxo-2-(pentylamino)ethyl]-(5-methylhexan-2-yl)amino]-1-oxopropan-2-yl]carbamate?

The InChIKey is GVESDQOOFGCNBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H47N3O6/c1-8-9-10-17-29-25(34)24(21-13-15-22(33)16-14-21)31(20(4)12-11-19(2)3)26(35)23(18-32)30-27(36)37-28(5,6)7/h13-16,19-20,23-24,32-33H,8-12,17-18H2,1-7H3,(H,29,34)(H,30,36).

What are the key properties of tert-butyl N-[3-hydroxy-1-[[1-(4-hydroxyphenyl)-2-oxo-2-(pentylamino)ethyl]-(5-methylhexan-2-yl)amino]-1-oxopropan-2-yl]carbamate?

tert-butyl N-[3-hydroxy-1-[[1-(4-hydroxyphenyl)-2-oxo-2-(pentylamino)ethyl]-(5-methylhexan-2-yl)amino]-1-oxopropan-2-yl]carbamate has a molecular weight of 521.70 g/mol, XLogP of 4.28, 14 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-(4-hydroxyphenyl)-2-oxo-2-(pentylamino)ethyl]-(5-methylhexan-2-yl)amino]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 18037122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).