tert-butyl N-[4-amino-1-[[1-(4-hydroxyphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-1,4-dioxobutan-2-yl]carbamate

C31H44N4O7 — CID 18054229

About tert-butyl N-[4-amino-1-[[1-(4-hydroxyphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-1,4-dioxobutan-2-yl]carbamate

tert-butyl N-[4-amino-1-[[1-(4-hydroxyphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-1,4-dioxobutan-2-yl]carbamate (PubChem CID 18054229) has the molecular formula C31H44N4O7 and a molecular weight of 584.71 g/mol. Its IUPAC name is tert-butyl N-[4-amino-1-[[1-(4-hydroxyphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-1,4-dioxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[4-amino-1-[[1-(4-hydroxyphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-1,4-dioxobutan-2-yl]carbamate
• PubChem CID: 18054229
• Molecular Formula: C31H44N4O7
• Molecular Weight: 584.71 g/mol
• Exact Mass: 584.32
• IUPAC Name: tert-butyl N-[4-amino-1-[[1-(4-hydroxyphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-1,4-dioxobutan-2-yl]carbamate
• SMILES: COc1ccc(NC(=O)C(c2ccc(O)cc2)N(C(=O)C(CC(N)=O)NC(=O)OC(C)(C)C)C(C)CCC(C)C)cc1
• InChI: InChI=1S/C31H44N4O7/c1-19(2)8-9-20(3)35(29(39)25(18-26(32)37)34-30(40)42-31(4,5)6)27(21-10-14-23(36)15-11-21)28(38)33-22-12-16-24(41-7)17-13-22/h10-17,19-20,25,27,36H,8-9,18H2,1-7H3,(H2,32,37)(H,33,38)(H,34,40)
• InChIKey: DLJJICVSRLAMNU-UHFFFAOYSA-N
• XLogP: 4.50
• TPSA: 160.29 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	584.71
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-amino-1-[[1-(4-hydroxyphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-1,4-dioxobutan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[4-amino-1-[[1-(4-hydroxyphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-1,4-dioxobutan-2-yl]carbamate (CID 18054229) is tert-butyl N-[4-amino-1-[[1-(4-hydroxyphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-1,4-dioxobutan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[4-amino-1-[[1-(4-hydroxyphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-1,4-dioxobutan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[4-amino-1-[[1-(4-hydroxyphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-1,4-dioxobutan-2-yl]carbamate is COc1ccc(NC(=O)C(c2ccc(O)cc2)N(C(=O)C(CC(N)=O)NC(=O)OC(C)(C)C)C(C)CCC(C)C)cc1.

What is the InChIKey of tert-butyl N-[4-amino-1-[[1-(4-hydroxyphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-1,4-dioxobutan-2-yl]carbamate?

The InChIKey is DLJJICVSRLAMNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H44N4O7/c1-19(2)8-9-20(3)35(29(39)25(18-26(32)37)34-30(40)42-31(4,5)6)27(21-10-14-23(36)15-11-21)28(38)33-22-12-16-24(41-7)17-13-22/h10-17,19-20,25,27,36H,8-9,18H2,1-7H3,(H2,32,37)(H,33,38)(H,34,40).

What are the key properties of tert-butyl N-[4-amino-1-[[1-(4-hydroxyphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-1,4-dioxobutan-2-yl]carbamate?

tert-butyl N-[4-amino-1-[[1-(4-hydroxyphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-1,4-dioxobutan-2-yl]carbamate has a molecular weight of 584.71 g/mol, XLogP of 4.50, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[4-amino-1-[[1-(4-hydroxyphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-1,4-dioxobutan-2-yl]carbamate is sourced from PubChem (CID 18054229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).