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

C28H41N3O4S — CID 18058813

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

tert-butyl N-[1-[butan-2-yl-[2-(cyclohexylamino)-1-(2-ethynylphenyl)-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate (PubChem CID 18058813) has the molecular formula C28H41N3O4S and a molecular weight of 515.72 g/mol. Its IUPAC name is tert-butyl N-[1-[butan-2-yl-[2-(cyclohexylamino)-1-(2-ethynylphenyl)-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[butan-2-yl-[2-(cyclohexylamino)-1-(2-ethynylphenyl)-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
• PubChem CID: 18058813
• Molecular Formula: C28H41N3O4S
• Molecular Weight: 515.72 g/mol
• Exact Mass: 515.28
• IUPAC Name: tert-butyl N-[1-[butan-2-yl-[2-(cyclohexylamino)-1-(2-ethynylphenyl)-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
• SMILES: C#Cc1ccccc1C(C(=O)NC1CCCCC1)N(C(=O)C(CS)NC(=O)OC(C)(C)C)C(C)CC
• InChI: InChI=1S/C28H41N3O4S/c1-7-19(3)31(26(33)23(18-36)30-27(34)35-28(4,5)6)24(22-17-13-12-14-20(22)8-2)25(32)29-21-15-10-9-11-16-21/h2,12-14,17,19,21,23-24,36H,7,9-11,15-16,18H2,1,3-6H3,(H,29,32)(H,30,34)
• InChIKey: DXOOFDUBEOWMHJ-UHFFFAOYSA-N
• XLogP: 4.61
• TPSA: 87.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.72
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of tert-butyl N-[1-[butan-2-yl-[2-(cyclohexylamino)-1-(2-ethynylphenyl)-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate (CID 18058813) is tert-butyl N-[1-[butan-2-yl-[2-(cyclohexylamino)-1-(2-ethynylphenyl)-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate.

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

The canonical SMILES for tert-butyl N-[1-[butan-2-yl-[2-(cyclohexylamino)-1-(2-ethynylphenyl)-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate is C#Cc1ccccc1C(C(=O)NC1CCCCC1)N(C(=O)C(CS)NC(=O)OC(C)(C)C)C(C)CC.

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

The InChIKey is DXOOFDUBEOWMHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H41N3O4S/c1-7-19(3)31(26(33)23(18-36)30-27(34)35-28(4,5)6)24(22-17-13-12-14-20(22)8-2)25(32)29-21-15-10-9-11-16-21/h2,12-14,17,19,21,23-24,36H,7,9-11,15-16,18H2,1,3-6H3,(H,29,32)(H,30,34).

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

tert-butyl N-[1-[butan-2-yl-[2-(cyclohexylamino)-1-(2-ethynylphenyl)-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate has a molecular weight of 515.72 g/mol, XLogP of 4.61, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[butan-2-yl-[2-(cyclohexylamino)-1-(2-ethynylphenyl)-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate is sourced from PubChem (CID 18058813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).