tert-butyl N-[1-[[1-(3-hydroxyphenyl)-2-oxo-2-(pentylamino)ethyl]-propan-2-ylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate

C26H43N3O5S — CID 18028842

About tert-butyl N-[1-[[1-(3-hydroxyphenyl)-2-oxo-2-(pentylamino)ethyl]-propan-2-ylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate

tert-butyl N-[1-[[1-(3-hydroxyphenyl)-2-oxo-2-(pentylamino)ethyl]-propan-2-ylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate (PubChem CID 18028842) has the molecular formula C26H43N3O5S and a molecular weight of 509.71 g/mol. Its IUPAC name is tert-butyl N-[1-[[1-(3-hydroxyphenyl)-2-oxo-2-(pentylamino)ethyl]-propan-2-ylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[[1-(3-hydroxyphenyl)-2-oxo-2-(pentylamino)ethyl]-propan-2-ylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 18028842
• Molecular Formula: C26H43N3O5S
• Molecular Weight: 509.71 g/mol
• Exact Mass: 509.29
• IUPAC Name: tert-butyl N-[1-[[1-(3-hydroxyphenyl)-2-oxo-2-(pentylamino)ethyl]-propan-2-ylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
• SMILES: CCCCCNC(=O)C(c1cccc(O)c1)N(C(=O)C(CCSC)NC(=O)OC(C)(C)C)C(C)C
• InChI: InChI=1S/C26H43N3O5S/c1-8-9-10-15-27-23(31)22(19-12-11-13-20(30)17-19)29(18(2)3)24(32)21(14-16-35-7)28-25(33)34-26(4,5)6/h11-13,17-18,21-22,30H,8-10,14-16H2,1-7H3,(H,27,31)(H,28,33)
• InChIKey: ZCLHAGXEUVKKQB-UHFFFAOYSA-N
• XLogP: 4.62
• TPSA: 107.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.71
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	3
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-[1-[[1-(3-hydroxyphenyl)-2-oxo-2-(pentylamino)ethyl]-propan-2-ylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[[1-(3-hydroxyphenyl)-2-oxo-2-(pentylamino)ethyl]-propan-2-ylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate (CID 18028842) is tert-butyl N-[1-[[1-(3-hydroxyphenyl)-2-oxo-2-(pentylamino)ethyl]-propan-2-ylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[[1-(3-hydroxyphenyl)-2-oxo-2-(pentylamino)ethyl]-propan-2-ylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[[1-(3-hydroxyphenyl)-2-oxo-2-(pentylamino)ethyl]-propan-2-ylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate is CCCCCNC(=O)C(c1cccc(O)c1)N(C(=O)C(CCSC)NC(=O)OC(C)(C)C)C(C)C.

What is the InChIKey of tert-butyl N-[1-[[1-(3-hydroxyphenyl)-2-oxo-2-(pentylamino)ethyl]-propan-2-ylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate?

The InChIKey is ZCLHAGXEUVKKQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H43N3O5S/c1-8-9-10-15-27-23(31)22(19-12-11-13-20(30)17-19)29(18(2)3)24(32)21(14-16-35-7)28-25(33)34-26(4,5)6/h11-13,17-18,21-22,30H,8-10,14-16H2,1-7H3,(H,27,31)(H,28,33).

What are the key properties of tert-butyl N-[1-[[1-(3-hydroxyphenyl)-2-oxo-2-(pentylamino)ethyl]-propan-2-ylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate?

tert-butyl N-[1-[[1-(3-hydroxyphenyl)-2-oxo-2-(pentylamino)ethyl]-propan-2-ylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate has a molecular weight of 509.71 g/mol, XLogP of 4.62, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[[1-(3-hydroxyphenyl)-2-oxo-2-(pentylamino)ethyl]-propan-2-ylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 18028842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).