tert-butyl N-[4-amino-1-[[2-(cyclohexylamino)-1-(3-hydroxyphenyl)-2-oxoethyl]-hexylamino]-1,4-dioxobutan-2-yl]carbamate

C29H46N4O6 — CID 18053923

About tert-butyl N-[4-amino-1-[[2-(cyclohexylamino)-1-(3-hydroxyphenyl)-2-oxoethyl]-hexylamino]-1,4-dioxobutan-2-yl]carbamate

tert-butyl N-[4-amino-1-[[2-(cyclohexylamino)-1-(3-hydroxyphenyl)-2-oxoethyl]-hexylamino]-1,4-dioxobutan-2-yl]carbamate (PubChem CID 18053923) has the molecular formula C29H46N4O6 and a molecular weight of 546.71 g/mol. Its IUPAC name is tert-butyl N-[4-amino-1-[[2-(cyclohexylamino)-1-(3-hydroxyphenyl)-2-oxoethyl]-hexylamino]-1,4-dioxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[4-amino-1-[[2-(cyclohexylamino)-1-(3-hydroxyphenyl)-2-oxoethyl]-hexylamino]-1,4-dioxobutan-2-yl]carbamate
• PubChem CID: 18053923
• Molecular Formula: C29H46N4O6
• Molecular Weight: 546.71 g/mol
• Exact Mass: 546.34
• IUPAC Name: tert-butyl N-[4-amino-1-[[2-(cyclohexylamino)-1-(3-hydroxyphenyl)-2-oxoethyl]-hexylamino]-1,4-dioxobutan-2-yl]carbamate
• SMILES: CCCCCCN(C(=O)C(CC(N)=O)NC(=O)OC(C)(C)C)C(C(=O)NC1CCCCC1)c1cccc(O)c1
• InChI: InChI=1S/C29H46N4O6/c1-5-6-7-11-17-33(27(37)23(19-24(30)35)32-28(38)39-29(2,3)4)25(20-13-12-16-22(34)18-20)26(36)31-21-14-9-8-10-15-21/h12-13,16,18,21,23,25,34H,5-11,14-15,17,19H2,1-4H3,(H2,30,35)(H,31,36)(H,32,38)
• InChIKey: UZTMYBIPLMUPOU-UHFFFAOYSA-N
• XLogP: 4.06
• TPSA: 151.06 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.71
LogP ≤ 5	4.06
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-amino-1-[[2-(cyclohexylamino)-1-(3-hydroxyphenyl)-2-oxoethyl]-hexylamino]-1,4-dioxobutan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[4-amino-1-[[2-(cyclohexylamino)-1-(3-hydroxyphenyl)-2-oxoethyl]-hexylamino]-1,4-dioxobutan-2-yl]carbamate (CID 18053923) is tert-butyl N-[4-amino-1-[[2-(cyclohexylamino)-1-(3-hydroxyphenyl)-2-oxoethyl]-hexylamino]-1,4-dioxobutan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[4-amino-1-[[2-(cyclohexylamino)-1-(3-hydroxyphenyl)-2-oxoethyl]-hexylamino]-1,4-dioxobutan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[4-amino-1-[[2-(cyclohexylamino)-1-(3-hydroxyphenyl)-2-oxoethyl]-hexylamino]-1,4-dioxobutan-2-yl]carbamate is CCCCCCN(C(=O)C(CC(N)=O)NC(=O)OC(C)(C)C)C(C(=O)NC1CCCCC1)c1cccc(O)c1.

What is the InChIKey of tert-butyl N-[4-amino-1-[[2-(cyclohexylamino)-1-(3-hydroxyphenyl)-2-oxoethyl]-hexylamino]-1,4-dioxobutan-2-yl]carbamate?

The InChIKey is UZTMYBIPLMUPOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H46N4O6/c1-5-6-7-11-17-33(27(37)23(19-24(30)35)32-28(38)39-29(2,3)4)25(20-13-12-16-22(34)18-20)26(36)31-21-14-9-8-10-15-21/h12-13,16,18,21,23,25,34H,5-11,14-15,17,19H2,1-4H3,(H2,30,35)(H,31,36)(H,32,38).

What are the key properties of tert-butyl N-[4-amino-1-[[2-(cyclohexylamino)-1-(3-hydroxyphenyl)-2-oxoethyl]-hexylamino]-1,4-dioxobutan-2-yl]carbamate?

tert-butyl N-[4-amino-1-[[2-(cyclohexylamino)-1-(3-hydroxyphenyl)-2-oxoethyl]-hexylamino]-1,4-dioxobutan-2-yl]carbamate has a molecular weight of 546.71 g/mol, XLogP of 4.06, 13 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[4-amino-1-[[2-(cyclohexylamino)-1-(3-hydroxyphenyl)-2-oxoethyl]-hexylamino]-1,4-dioxobutan-2-yl]carbamate is sourced from PubChem (CID 18053923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).