tert-butyl N-[(2R)-1-[(8S)-8-[[7-(hydroxyamino)-7-oxoheptyl]carbamoyl]-1,4-dithia-7-azaspiro[4.4]nonan-7-yl]-4-methyl-1-oxopentan-2-yl]carbamate

C25H44N4O6S2 — CID 53346098

About tert-butyl N-[(2R)-1-[(8S)-8-[[7-(hydroxyamino)-7-oxoheptyl]carbamoyl]-1,4-dithia-7-azaspiro[4.4]nonan-7-yl]-4-methyl-1-oxopentan-2-yl]carbamate

tert-butyl N-[(2R)-1-[(8S)-8-[[7-(hydroxyamino)-7-oxoheptyl]carbamoyl]-1,4-dithia-7-azaspiro[4.4]nonan-7-yl]-4-methyl-1-oxopentan-2-yl]carbamate (PubChem CID 53346098) has the molecular formula C25H44N4O6S2 and a molecular weight of 560.78 g/mol. Its IUPAC name is tert-butyl N-[(2R)-1-[(8S)-8-[[7-(hydroxyamino)-7-oxoheptyl]carbamoyl]-1,4-dithia-7-azaspiro[4.4]nonan-7-yl]-4-methyl-1-oxopentan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2R)-1-[(8S)-8-[[7-(hydroxyamino)-7-oxoheptyl]carbamoyl]-1,4-dithia-7-azaspiro[4.4]nonan-7-yl]-4-methyl-1-oxopentan-2-yl]carbamate
• PubChem CID: 53346098
• Molecular Formula: C25H44N4O6S2
• Molecular Weight: 560.78 g/mol
• Exact Mass: 560.27
• IUPAC Name: tert-butyl N-[(2R)-1-[(8S)-8-[[7-(hydroxyamino)-7-oxoheptyl]carbamoyl]-1,4-dithia-7-azaspiro[4.4]nonan-7-yl]-4-methyl-1-oxopentan-2-yl]carbamate
• SMILES: CC(C)C[C@@H](NC(=O)OC(C)(C)C)C(=O)N1CC2(C[C@H]1C(=O)NCCCCCCC(=O)NO)SCCS2
• InChI: InChI=1S/C25H44N4O6S2/c1-17(2)14-18(27-23(33)35-24(3,4)5)22(32)29-16-25(36-12-13-37-25)15-19(29)21(31)26-11-9-7-6-8-10-20(30)28-34/h17-19,34H,6-16H2,1-5H3,(H,26,31)(H,27,33)(H,28,30)/t18-,19+/m1/s1
• InChIKey: HNZLEOUIFFOGFM-MOPGFXCFSA-N
• XLogP: 3.28
• TPSA: 137.07 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.78
LogP ≤ 5	3.28
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R)-1-[(8S)-8-[[7-(hydroxyamino)-7-oxoheptyl]carbamoyl]-1,4-dithia-7-azaspiro[4.4]nonan-7-yl]-4-methyl-1-oxopentan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[(2R)-1-[(8S)-8-[[7-(hydroxyamino)-7-oxoheptyl]carbamoyl]-1,4-dithia-7-azaspiro[4.4]nonan-7-yl]-4-methyl-1-oxopentan-2-yl]carbamate (CID 53346098) is tert-butyl N-[(2R)-1-[(8S)-8-[[7-(hydroxyamino)-7-oxoheptyl]carbamoyl]-1,4-dithia-7-azaspiro[4.4]nonan-7-yl]-4-methyl-1-oxopentan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(2R)-1-[(8S)-8-[[7-(hydroxyamino)-7-oxoheptyl]carbamoyl]-1,4-dithia-7-azaspiro[4.4]nonan-7-yl]-4-methyl-1-oxopentan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[(2R)-1-[(8S)-8-[[7-(hydroxyamino)-7-oxoheptyl]carbamoyl]-1,4-dithia-7-azaspiro[4.4]nonan-7-yl]-4-methyl-1-oxopentan-2-yl]carbamate is CC(C)C[C@@H](NC(=O)OC(C)(C)C)C(=O)N1CC2(C[C@H]1C(=O)NCCCCCCC(=O)NO)SCCS2.

What is the InChIKey of tert-butyl N-[(2R)-1-[(8S)-8-[[7-(hydroxyamino)-7-oxoheptyl]carbamoyl]-1,4-dithia-7-azaspiro[4.4]nonan-7-yl]-4-methyl-1-oxopentan-2-yl]carbamate?

The InChIKey is HNZLEOUIFFOGFM-MOPGFXCFSA-N. The full InChI is InChI=1S/C25H44N4O6S2/c1-17(2)14-18(27-23(33)35-24(3,4)5)22(32)29-16-25(36-12-13-37-25)15-19(29)21(31)26-11-9-7-6-8-10-20(30)28-34/h17-19,34H,6-16H2,1-5H3,(H,26,31)(H,27,33)(H,28,30)/t18-,19+/m1/s1.

What are the key properties of tert-butyl N-[(2R)-1-[(8S)-8-[[7-(hydroxyamino)-7-oxoheptyl]carbamoyl]-1,4-dithia-7-azaspiro[4.4]nonan-7-yl]-4-methyl-1-oxopentan-2-yl]carbamate?

tert-butyl N-[(2R)-1-[(8S)-8-[[7-(hydroxyamino)-7-oxoheptyl]carbamoyl]-1,4-dithia-7-azaspiro[4.4]nonan-7-yl]-4-methyl-1-oxopentan-2-yl]carbamate has a molecular weight of 560.78 g/mol, XLogP of 3.28, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2R)-1-[(8S)-8-[[7-(hydroxyamino)-7-oxoheptyl]carbamoyl]-1,4-dithia-7-azaspiro[4.4]nonan-7-yl]-4-methyl-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 53346098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).