tert-butyl N-[5-amino-1-[[1-(4-hydroxy-3-methylphenyl)-2-(2-methylanilino)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-1,5-dioxopentan-2-yl]carbamate

C33H48N4O6 — CID 18065805

About tert-butyl N-[5-amino-1-[[1-(4-hydroxy-3-methylphenyl)-2-(2-methylanilino)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-1,5-dioxopentan-2-yl]carbamate

tert-butyl N-[5-amino-1-[[1-(4-hydroxy-3-methylphenyl)-2-(2-methylanilino)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-1,5-dioxopentan-2-yl]carbamate (PubChem CID 18065805) has the molecular formula C33H48N4O6 and a molecular weight of 596.77 g/mol. Its IUPAC name is tert-butyl N-[5-amino-1-[[1-(4-hydroxy-3-methylphenyl)-2-(2-methylanilino)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-1,5-dioxopentan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[5-amino-1-[[1-(4-hydroxy-3-methylphenyl)-2-(2-methylanilino)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-1,5-dioxopentan-2-yl]carbamate
• PubChem CID: 18065805
• Molecular Formula: C33H48N4O6
• Molecular Weight: 596.77 g/mol
• Exact Mass: 596.36
• IUPAC Name: tert-butyl N-[5-amino-1-[[1-(4-hydroxy-3-methylphenyl)-2-(2-methylanilino)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-1,5-dioxopentan-2-yl]carbamate
• SMILES: Cc1cc(C(C(=O)Nc2ccccc2C)N(C(=O)C(CCC(N)=O)NC(=O)OC(C)(C)C)C(C)CCC(C)C)ccc1O
• InChI: InChI=1S/C33H48N4O6/c1-20(2)13-14-23(5)37(31(41)26(16-18-28(34)39)36-32(42)43-33(6,7)8)29(24-15-17-27(38)22(4)19-24)30(40)35-25-12-10-9-11-21(25)3/h9-12,15,17,19-20,23,26,29,38H,13-14,16,18H2,1-8H3,(H2,34,39)(H,35,40)(H,36,42)
• InChIKey: LOLKNMUSHHBAHT-UHFFFAOYSA-N
• XLogP: 5.50
• TPSA: 151.06 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.77
LogP ≤ 5	5.50
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-hydroxy-3-methylphenyl)-2-(2-methylanilino)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-1,5-dioxopentan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[5-amino-1-[[1-(4-hydroxy-3-methylphenyl)-2-(2-methylanilino)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-1,5-dioxopentan-2-yl]carbamate (CID 18065805) is tert-butyl N-[5-amino-1-[[1-(4-hydroxy-3-methylphenyl)-2-(2-methylanilino)-2-oxoethyl]-(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-hydroxy-3-methylphenyl)-2-(2-methylanilino)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-1,5-dioxopentan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[5-amino-1-[[1-(4-hydroxy-3-methylphenyl)-2-(2-methylanilino)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-1,5-dioxopentan-2-yl]carbamate is Cc1cc(C(C(=O)Nc2ccccc2C)N(C(=O)C(CCC(N)=O)NC(=O)OC(C)(C)C)C(C)CCC(C)C)ccc1O.

What is the InChIKey of tert-butyl N-[5-amino-1-[[1-(4-hydroxy-3-methylphenyl)-2-(2-methylanilino)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-1,5-dioxopentan-2-yl]carbamate?

The InChIKey is LOLKNMUSHHBAHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H48N4O6/c1-20(2)13-14-23(5)37(31(41)26(16-18-28(34)39)36-32(42)43-33(6,7)8)29(24-15-17-27(38)22(4)19-24)30(40)35-25-12-10-9-11-21(25)3/h9-12,15,17,19-20,23,26,29,38H,13-14,16,18H2,1-8H3,(H2,34,39)(H,35,40)(H,36,42).

What are the key properties of tert-butyl N-[5-amino-1-[[1-(4-hydroxy-3-methylphenyl)-2-(2-methylanilino)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-1,5-dioxopentan-2-yl]carbamate?

tert-butyl N-[5-amino-1-[[1-(4-hydroxy-3-methylphenyl)-2-(2-methylanilino)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-1,5-dioxopentan-2-yl]carbamate has a molecular weight of 596.77 g/mol, XLogP of 5.50, 13 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-hydroxy-3-methylphenyl)-2-(2-methylanilino)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-1,5-dioxopentan-2-yl]carbamate is sourced from PubChem (CID 18065805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).