tert-butyl N-[5-amino-1-[[1-(4-hydroxyphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-(5-methylhexan-2-yl)amino]-1,5-dioxopentan-2-yl]carbamate

C30H50N4O6 — CID 18065621

About tert-butyl N-[5-amino-1-[[1-(4-hydroxyphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-(5-methylhexan-2-yl)amino]-1,5-dioxopentan-2-yl]carbamate

tert-butyl N-[5-amino-1-[[1-(4-hydroxyphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-(5-methylhexan-2-yl)amino]-1,5-dioxopentan-2-yl]carbamate (PubChem CID 18065621) has the molecular formula C30H50N4O6 and a molecular weight of 562.75 g/mol. Its IUPAC name is tert-butyl N-[5-amino-1-[[1-(4-hydroxyphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-(5-methylhexan-2-yl)amino]-1,5-dioxopentan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[5-amino-1-[[1-(4-hydroxyphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-(5-methylhexan-2-yl)amino]-1,5-dioxopentan-2-yl]carbamate
• PubChem CID: 18065621
• Molecular Formula: C30H50N4O6
• Molecular Weight: 562.75 g/mol
• Exact Mass: 562.37
• IUPAC Name: tert-butyl N-[5-amino-1-[[1-(4-hydroxyphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-(5-methylhexan-2-yl)amino]-1,5-dioxopentan-2-yl]carbamate
• SMILES: CCCC(C)NC(=O)C(c1ccc(O)cc1)N(C(=O)C(CCC(N)=O)NC(=O)OC(C)(C)C)C(C)CCC(C)C
• InChI: InChI=1S/C30H50N4O6/c1-9-10-20(4)32-27(37)26(22-13-15-23(35)16-14-22)34(21(5)12-11-19(2)3)28(38)24(17-18-25(31)36)33-29(39)40-30(6,7)8/h13-16,19-21,24,26,35H,9-12,17-18H2,1-8H3,(H2,31,36)(H,32,37)(H,33,39)
• InChIKey: LQDXZSLWWALJQK-UHFFFAOYSA-N
• XLogP: 4.55
• TPSA: 151.06 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.75
LogP ≤ 5	4.55
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-[[1-(4-hydroxyphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-(5-methylhexan-2-yl)amino]-1,5-dioxopentan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[5-amino-1-[[1-(4-hydroxyphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-(5-methylhexan-2-yl)amino]-1,5-dioxopentan-2-yl]carbamate (CID 18065621) is tert-butyl N-[5-amino-1-[[1-(4-hydroxyphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-(5-methylhexan-2-yl)amino]-1,5-dioxopentan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[5-amino-1-[[1-(4-hydroxyphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-(5-methylhexan-2-yl)amino]-1,5-dioxopentan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[5-amino-1-[[1-(4-hydroxyphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-(5-methylhexan-2-yl)amino]-1,5-dioxopentan-2-yl]carbamate is CCCC(C)NC(=O)C(c1ccc(O)cc1)N(C(=O)C(CCC(N)=O)NC(=O)OC(C)(C)C)C(C)CCC(C)C.

What is the InChIKey of tert-butyl N-[5-amino-1-[[1-(4-hydroxyphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-(5-methylhexan-2-yl)amino]-1,5-dioxopentan-2-yl]carbamate?

The InChIKey is LQDXZSLWWALJQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H50N4O6/c1-9-10-20(4)32-27(37)26(22-13-15-23(35)16-14-22)34(21(5)12-11-19(2)3)28(38)24(17-18-25(31)36)33-29(39)40-30(6,7)8/h13-16,19-21,24,26,35H,9-12,17-18H2,1-8H3,(H2,31,36)(H,32,37)(H,33,39).

What are the key properties of tert-butyl N-[5-amino-1-[[1-(4-hydroxyphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-(5-methylhexan-2-yl)amino]-1,5-dioxopentan-2-yl]carbamate?

tert-butyl N-[5-amino-1-[[1-(4-hydroxyphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-(5-methylhexan-2-yl)amino]-1,5-dioxopentan-2-yl]carbamate has a molecular weight of 562.75 g/mol, XLogP of 4.55, 15 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-[[1-(4-hydroxyphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-(5-methylhexan-2-yl)amino]-1,5-dioxopentan-2-yl]carbamate is sourced from PubChem (CID 18065621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).