tert-butyl N-[1-[butyl-[2-(cyclohexylamino)-1-(3-ethenylphenyl)-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate

C28H43N3O4 — CID 18012943

About tert-butyl N-[1-[butyl-[2-(cyclohexylamino)-1-(3-ethenylphenyl)-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate

tert-butyl N-[1-[butyl-[2-(cyclohexylamino)-1-(3-ethenylphenyl)-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate (PubChem CID 18012943) has the molecular formula C28H43N3O4 and a molecular weight of 485.67 g/mol. Its IUPAC name is tert-butyl N-[1-[butyl-[2-(cyclohexylamino)-1-(3-ethenylphenyl)-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[butyl-[2-(cyclohexylamino)-1-(3-ethenylphenyl)-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate
• PubChem CID: 18012943
• Molecular Formula: C28H43N3O4
• Molecular Weight: 485.67 g/mol
• Exact Mass: 485.33
• IUPAC Name: tert-butyl N-[1-[butyl-[2-(cyclohexylamino)-1-(3-ethenylphenyl)-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate
• SMILES: C=Cc1cccc(C(C(=O)NC2CCCCC2)N(CCCC)C(=O)C(C)NC(=O)OC(C)(C)C)c1
• InChI: InChI=1S/C28H43N3O4/c1-7-9-18-31(26(33)20(3)29-27(34)35-28(4,5)6)24(22-15-13-14-21(8-2)19-22)25(32)30-23-16-11-10-12-17-23/h8,13-15,19-20,23-24H,2,7,9-12,16-18H2,1,3-6H3,(H,29,34)(H,30,32)
• InChIKey: XSFRLGIJKBROFC-UHFFFAOYSA-N
• XLogP: 5.36
• TPSA: 87.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.67
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[butyl-[2-(cyclohexylamino)-1-(3-ethenylphenyl)-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[butyl-[2-(cyclohexylamino)-1-(3-ethenylphenyl)-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate (CID 18012943) is tert-butyl N-[1-[butyl-[2-(cyclohexylamino)-1-(3-ethenylphenyl)-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[butyl-[2-(cyclohexylamino)-1-(3-ethenylphenyl)-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[butyl-[2-(cyclohexylamino)-1-(3-ethenylphenyl)-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate is C=Cc1cccc(C(C(=O)NC2CCCCC2)N(CCCC)C(=O)C(C)NC(=O)OC(C)(C)C)c1.

What is the InChIKey of tert-butyl N-[1-[butyl-[2-(cyclohexylamino)-1-(3-ethenylphenyl)-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate?

The InChIKey is XSFRLGIJKBROFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H43N3O4/c1-7-9-18-31(26(33)20(3)29-27(34)35-28(4,5)6)24(22-15-13-14-21(8-2)19-22)25(32)30-23-16-11-10-12-17-23/h8,13-15,19-20,23-24H,2,7,9-12,16-18H2,1,3-6H3,(H,29,34)(H,30,32).

What are the key properties of tert-butyl N-[1-[butyl-[2-(cyclohexylamino)-1-(3-ethenylphenyl)-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate?

tert-butyl N-[1-[butyl-[2-(cyclohexylamino)-1-(3-ethenylphenyl)-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate has a molecular weight of 485.67 g/mol, XLogP of 5.36, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[butyl-[2-(cyclohexylamino)-1-(3-ethenylphenyl)-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 18012943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).