tert-butyl N-[1-[[2-(cyclohexylamino)-1-(2-hydroxyphenyl)-2-oxoethyl]-propylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate

C27H43N3O5S — CID 18028498

About tert-butyl N-[1-[[2-(cyclohexylamino)-1-(2-hydroxyphenyl)-2-oxoethyl]-propylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate

tert-butyl N-[1-[[2-(cyclohexylamino)-1-(2-hydroxyphenyl)-2-oxoethyl]-propylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate (PubChem CID 18028498) has the molecular formula C27H43N3O5S and a molecular weight of 521.72 g/mol. Its IUPAC name is tert-butyl N-[1-[[2-(cyclohexylamino)-1-(2-hydroxyphenyl)-2-oxoethyl]-propylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[[2-(cyclohexylamino)-1-(2-hydroxyphenyl)-2-oxoethyl]-propylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 18028498
• Molecular Formula: C27H43N3O5S
• Molecular Weight: 521.72 g/mol
• Exact Mass: 521.29
• IUPAC Name: tert-butyl N-[1-[[2-(cyclohexylamino)-1-(2-hydroxyphenyl)-2-oxoethyl]-propylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
• SMILES: CCCN(C(=O)C(CCSC)NC(=O)OC(C)(C)C)C(C(=O)NC1CCCCC1)c1ccccc1O
• InChI: InChI=1S/C27H43N3O5S/c1-6-17-30(25(33)21(16-18-36-5)29-26(34)35-27(2,3)4)23(20-14-10-11-15-22(20)31)24(32)28-19-12-8-7-9-13-19/h10-11,14-15,19,21,23,31H,6-9,12-13,16-18H2,1-5H3,(H,28,32)(H,29,34)
• InChIKey: WQVZYELZSWLQKW-UHFFFAOYSA-N
• XLogP: 4.77
• TPSA: 107.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.72
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[2-(cyclohexylamino)-1-(2-hydroxyphenyl)-2-oxoethyl]-propylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[[2-(cyclohexylamino)-1-(2-hydroxyphenyl)-2-oxoethyl]-propylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate (CID 18028498) is tert-butyl N-[1-[[2-(cyclohexylamino)-1-(2-hydroxyphenyl)-2-oxoethyl]-propylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[[2-(cyclohexylamino)-1-(2-hydroxyphenyl)-2-oxoethyl]-propylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[[2-(cyclohexylamino)-1-(2-hydroxyphenyl)-2-oxoethyl]-propylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate is CCCN(C(=O)C(CCSC)NC(=O)OC(C)(C)C)C(C(=O)NC1CCCCC1)c1ccccc1O.

What is the InChIKey of tert-butyl N-[1-[[2-(cyclohexylamino)-1-(2-hydroxyphenyl)-2-oxoethyl]-propylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate?

The InChIKey is WQVZYELZSWLQKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H43N3O5S/c1-6-17-30(25(33)21(16-18-36-5)29-26(34)35-27(2,3)4)23(20-14-10-11-15-22(20)31)24(32)28-19-12-8-7-9-13-19/h10-11,14-15,19,21,23,31H,6-9,12-13,16-18H2,1-5H3,(H,28,32)(H,29,34).

What are the key properties of tert-butyl N-[1-[[2-(cyclohexylamino)-1-(2-hydroxyphenyl)-2-oxoethyl]-propylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate?

tert-butyl N-[1-[[2-(cyclohexylamino)-1-(2-hydroxyphenyl)-2-oxoethyl]-propylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate has a molecular weight of 521.72 g/mol, XLogP of 4.77, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[[2-(cyclohexylamino)-1-(2-hydroxyphenyl)-2-oxoethyl]-propylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 18028498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).