tert-butyl N-[1-[tert-butyl-[2-(cyclohexylamino)-2-oxo-1-phenylethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate

C26H41N3O4S — CID 18058123

About tert-butyl N-[1-[tert-butyl-[2-(cyclohexylamino)-2-oxo-1-phenylethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate

tert-butyl N-[1-[tert-butyl-[2-(cyclohexylamino)-2-oxo-1-phenylethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate (PubChem CID 18058123) has the molecular formula C26H41N3O4S and a molecular weight of 491.70 g/mol. Its IUPAC name is tert-butyl N-[1-[tert-butyl-[2-(cyclohexylamino)-2-oxo-1-phenylethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[tert-butyl-[2-(cyclohexylamino)-2-oxo-1-phenylethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
• PubChem CID: 18058123
• Molecular Formula: C26H41N3O4S
• Molecular Weight: 491.70 g/mol
• Exact Mass: 491.28
• IUPAC Name: tert-butyl N-[1-[tert-butyl-[2-(cyclohexylamino)-2-oxo-1-phenylethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
• SMILES: CC(C)(C)OC(=O)NC(CS)C(=O)N(C(C(=O)NC1CCCCC1)c1ccccc1)C(C)(C)C
• InChI: InChI=1S/C26H41N3O4S/c1-25(2,3)29(23(31)20(17-34)28-24(32)33-26(4,5)6)21(18-13-9-7-10-14-18)22(30)27-19-15-11-8-12-16-19/h7,9-10,13-14,19-21,34H,8,11-12,15-17H2,1-6H3,(H,27,30)(H,28,32)
• InChIKey: GTZJDLFAHDPSOH-UHFFFAOYSA-N
• XLogP: 4.63
• TPSA: 87.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	491.70
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[tert-butyl-[2-(cyclohexylamino)-2-oxo-1-phenylethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[tert-butyl-[2-(cyclohexylamino)-2-oxo-1-phenylethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate (CID 18058123) is tert-butyl N-[1-[tert-butyl-[2-(cyclohexylamino)-2-oxo-1-phenylethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[tert-butyl-[2-(cyclohexylamino)-2-oxo-1-phenylethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[tert-butyl-[2-(cyclohexylamino)-2-oxo-1-phenylethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate is CC(C)(C)OC(=O)NC(CS)C(=O)N(C(C(=O)NC1CCCCC1)c1ccccc1)C(C)(C)C.

What is the InChIKey of tert-butyl N-[1-[tert-butyl-[2-(cyclohexylamino)-2-oxo-1-phenylethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate?

The InChIKey is GTZJDLFAHDPSOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H41N3O4S/c1-25(2,3)29(23(31)20(17-34)28-24(32)33-26(4,5)6)21(18-13-9-7-10-14-18)22(30)27-19-15-11-8-12-16-19/h7,9-10,13-14,19-21,34H,8,11-12,15-17H2,1-6H3,(H,27,30)(H,28,32).

What are the key properties of tert-butyl N-[1-[tert-butyl-[2-(cyclohexylamino)-2-oxo-1-phenylethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate?

tert-butyl N-[1-[tert-butyl-[2-(cyclohexylamino)-2-oxo-1-phenylethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate has a molecular weight of 491.70 g/mol, XLogP of 4.63, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[tert-butyl-[2-(cyclohexylamino)-2-oxo-1-phenylethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate is sourced from PubChem (CID 18058123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).