tert-butyl N-[1-[[2-(cyclohexylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-3-methyl-1-oxopentan-2-yl]carbamate

C32H53N3O5 — CID 18025723

About tert-butyl N-[1-[[2-(cyclohexylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-3-methyl-1-oxopentan-2-yl]carbamate

tert-butyl N-[1-[[2-(cyclohexylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-3-methyl-1-oxopentan-2-yl]carbamate (PubChem CID 18025723) has the molecular formula C32H53N3O5 and a molecular weight of 559.79 g/mol. Its IUPAC name is tert-butyl N-[1-[[2-(cyclohexylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-3-methyl-1-oxopentan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[[2-(cyclohexylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-3-methyl-1-oxopentan-2-yl]carbamate
• PubChem CID: 18025723
• Molecular Formula: C32H53N3O5
• Molecular Weight: 559.79 g/mol
• Exact Mass: 559.40
• IUPAC Name: tert-butyl N-[1-[[2-(cyclohexylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-3-methyl-1-oxopentan-2-yl]carbamate
• SMILES: CCC(C)C(NC(=O)OC(C)(C)C)C(=O)N(C(C)CCC(C)C)C(C(=O)NC1CCCCC1)c1ccc(O)cc1
• InChI: InChI=1S/C32H53N3O5/c1-9-22(4)27(34-31(39)40-32(6,7)8)30(38)35(23(5)16-15-21(2)3)28(24-17-19-26(36)20-18-24)29(37)33-25-13-11-10-12-14-25/h17-23,25,27-28,36H,9-16H2,1-8H3,(H,33,37)(H,34,39)
• InChIKey: IIMPSDLUVIZGIB-UHFFFAOYSA-N
• XLogP: 6.47
• TPSA: 107.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.79
LogP ≤ 5	6.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[2-(cyclohexylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-3-methyl-1-oxopentan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[[2-(cyclohexylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-3-methyl-1-oxopentan-2-yl]carbamate (CID 18025723) is tert-butyl N-[1-[[2-(cyclohexylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-3-methyl-1-oxopentan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[[2-(cyclohexylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-3-methyl-1-oxopentan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[[2-(cyclohexylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-3-methyl-1-oxopentan-2-yl]carbamate is CCC(C)C(NC(=O)OC(C)(C)C)C(=O)N(C(C)CCC(C)C)C(C(=O)NC1CCCCC1)c1ccc(O)cc1.

What is the InChIKey of tert-butyl N-[1-[[2-(cyclohexylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-3-methyl-1-oxopentan-2-yl]carbamate?

The InChIKey is IIMPSDLUVIZGIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H53N3O5/c1-9-22(4)27(34-31(39)40-32(6,7)8)30(38)35(23(5)16-15-21(2)3)28(24-17-19-26(36)20-18-24)29(37)33-25-13-11-10-12-14-25/h17-23,25,27-28,36H,9-16H2,1-8H3,(H,33,37)(H,34,39).

What are the key properties of tert-butyl N-[1-[[2-(cyclohexylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-3-methyl-1-oxopentan-2-yl]carbamate?

tert-butyl N-[1-[[2-(cyclohexylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-3-methyl-1-oxopentan-2-yl]carbamate has a molecular weight of 559.79 g/mol, XLogP of 6.47, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[[2-(cyclohexylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-3-methyl-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 18025723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).