tert-butyl N-[5-amino-1-[tert-butyl-[1-(3-hydroxyphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-1,5-dioxopentan-2-yl]carbamate

C27H44N4O6 — CID 18063896

About tert-butyl N-[5-amino-1-[tert-butyl-[1-(3-hydroxyphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-1,5-dioxopentan-2-yl]carbamate

tert-butyl N-[5-amino-1-[tert-butyl-[1-(3-hydroxyphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-1,5-dioxopentan-2-yl]carbamate (PubChem CID 18063896) has the molecular formula C27H44N4O6 and a molecular weight of 520.67 g/mol. Its IUPAC name is tert-butyl N-[5-amino-1-[tert-butyl-[1-(3-hydroxyphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-1,5-dioxopentan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[5-amino-1-[tert-butyl-[1-(3-hydroxyphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-1,5-dioxopentan-2-yl]carbamate
• PubChem CID: 18063896
• Molecular Formula: C27H44N4O6
• Molecular Weight: 520.67 g/mol
• Exact Mass: 520.33
• IUPAC Name: tert-butyl N-[5-amino-1-[tert-butyl-[1-(3-hydroxyphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-1,5-dioxopentan-2-yl]carbamate
• SMILES: CCCC(C)NC(=O)C(c1cccc(O)c1)N(C(=O)C(CCC(N)=O)NC(=O)OC(C)(C)C)C(C)(C)C
• InChI: InChI=1S/C27H44N4O6/c1-9-11-17(2)29-23(34)22(18-12-10-13-19(32)16-18)31(26(3,4)5)24(35)20(14-15-21(28)33)30-25(36)37-27(6,7)8/h10,12-13,16-17,20,22,32H,9,11,14-15H2,1-8H3,(H2,28,33)(H,29,34)(H,30,36)
• InChIKey: UBFLDIQZFSKYOC-UHFFFAOYSA-N
• XLogP: 3.52
• TPSA: 151.06 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.67
LogP ≤ 5	3.52
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-amino-1-[tert-butyl-[1-(3-hydroxyphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-1,5-dioxopentan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[5-amino-1-[tert-butyl-[1-(3-hydroxyphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-1,5-dioxopentan-2-yl]carbamate (CID 18063896) is tert-butyl N-[5-amino-1-[tert-butyl-[1-(3-hydroxyphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-1,5-dioxopentan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[5-amino-1-[tert-butyl-[1-(3-hydroxyphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-1,5-dioxopentan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[5-amino-1-[tert-butyl-[1-(3-hydroxyphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-1,5-dioxopentan-2-yl]carbamate is CCCC(C)NC(=O)C(c1cccc(O)c1)N(C(=O)C(CCC(N)=O)NC(=O)OC(C)(C)C)C(C)(C)C.

What is the InChIKey of tert-butyl N-[5-amino-1-[tert-butyl-[1-(3-hydroxyphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-1,5-dioxopentan-2-yl]carbamate?

The InChIKey is UBFLDIQZFSKYOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H44N4O6/c1-9-11-17(2)29-23(34)22(18-12-10-13-19(32)16-18)31(26(3,4)5)24(35)20(14-15-21(28)33)30-25(36)37-27(6,7)8/h10,12-13,16-17,20,22,32H,9,11,14-15H2,1-8H3,(H2,28,33)(H,29,34)(H,30,36).

What are the key properties of tert-butyl N-[5-amino-1-[tert-butyl-[1-(3-hydroxyphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-1,5-dioxopentan-2-yl]carbamate?

tert-butyl N-[5-amino-1-[tert-butyl-[1-(3-hydroxyphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-1,5-dioxopentan-2-yl]carbamate has a molecular weight of 520.67 g/mol, XLogP of 3.52, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[5-amino-1-[tert-butyl-[1-(3-hydroxyphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-1,5-dioxopentan-2-yl]carbamate is sourced from PubChem (CID 18063896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).