tert-butyl 2-[[2-[[3-[[2-[2-[(4-acetamidophenyl)sulfonylamino]-2-cyclohexylacetyl]-6,10-dithia-2-azaspiro[4.5]decane-3-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetate

C44H60N6O10S3 — CID 21017590

About tert-butyl 2-[[2-[[3-[[2-[2-[(4-acetamidophenyl)sulfonylamino]-2-cyclohexylacetyl]-6,10-dithia-2-azaspiro[4.5]decane-3-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetate

tert-butyl 2-[[2-[[3-[[2-[2-[(4-acetamidophenyl)sulfonylamino]-2-cyclohexylacetyl]-6,10-dithia-2-azaspiro[4.5]decane-3-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetate (PubChem CID 21017590) has the molecular formula C44H60N6O10S3 and a molecular weight of 929.20 g/mol. Its IUPAC name is tert-butyl 2-[[2-[[3-[[2-[2-[(4-acetamidophenyl)sulfonylamino]-2-cyclohexylacetyl]-6,10-dithia-2-azaspiro[4.5]decane-3-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetate.

Molecular Properties

• Compound Name: tert-butyl 2-[[2-[[3-[[2-[2-[(4-acetamidophenyl)sulfonylamino]-2-cyclohexylacetyl]-6,10-dithia-2-azaspiro[4.5]decane-3-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetate
• PubChem CID: 21017590
• Molecular Formula: C44H60N6O10S3
• Molecular Weight: 929.20 g/mol
• Exact Mass: 928.35
• IUPAC Name: tert-butyl 2-[[2-[[3-[[2-[2-[(4-acetamidophenyl)sulfonylamino]-2-cyclohexylacetyl]-6,10-dithia-2-azaspiro[4.5]decane-3-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetate
• SMILES: CCCC(NC(=O)C1CC2(CN1C(=O)C(NS(=O)(=O)c1ccc(NC(C)=O)cc1)C1CCCCC1)SCCCS2)C(=O)C(=O)NCC(=O)NC(C(=O)OC(C)(C)C)c1ccccc1
• InChI: InChI=1S/C44H60N6O10S3/c1-6-14-33(38(53)40(55)45-26-35(52)48-37(30-17-11-8-12-18-30)42(57)60-43(3,4)5)47-39(54)34-25-44(61-23-13-24-62-44)27-50(34)41(56)36(29-15-9-7-10-16-29)49-63(58,59)32-21-19-31(20-22-32)46-28(2)51/h8,11-12,17-22,29,33-34,36-37,49H,6-7,9-10,13-16,23-27H2,1-5H3,(H,45,55)(H,46,51)(H,47,54)(H,48,52)
• InChIKey: BSWZOCRZJLWZMW-UHFFFAOYSA-N
• XLogP: 4.21
• TPSA: 226.25 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 17
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	929.20
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[2-[[3-[[2-[2-[(4-acetamidophenyl)sulfonylamino]-2-cyclohexylacetyl]-6,10-dithia-2-azaspiro[4.5]decane-3-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetate?

The IUPAC name of tert-butyl 2-[[2-[[3-[[2-[2-[(4-acetamidophenyl)sulfonylamino]-2-cyclohexylacetyl]-6,10-dithia-2-azaspiro[4.5]decane-3-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetate (CID 21017590) is tert-butyl 2-[[2-[[3-[[2-[2-[(4-acetamidophenyl)sulfonylamino]-2-cyclohexylacetyl]-6,10-dithia-2-azaspiro[4.5]decane-3-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetate.

What is the SMILES notation for tert-butyl 2-[[2-[[3-[[2-[2-[(4-acetamidophenyl)sulfonylamino]-2-cyclohexylacetyl]-6,10-dithia-2-azaspiro[4.5]decane-3-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetate?

The canonical SMILES for tert-butyl 2-[[2-[[3-[[2-[2-[(4-acetamidophenyl)sulfonylamino]-2-cyclohexylacetyl]-6,10-dithia-2-azaspiro[4.5]decane-3-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetate is CCCC(NC(=O)C1CC2(CN1C(=O)C(NS(=O)(=O)c1ccc(NC(C)=O)cc1)C1CCCCC1)SCCCS2)C(=O)C(=O)NCC(=O)NC(C(=O)OC(C)(C)C)c1ccccc1.

What is the InChIKey of tert-butyl 2-[[2-[[3-[[2-[2-[(4-acetamidophenyl)sulfonylamino]-2-cyclohexylacetyl]-6,10-dithia-2-azaspiro[4.5]decane-3-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetate?

The InChIKey is BSWZOCRZJLWZMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H60N6O10S3/c1-6-14-33(38(53)40(55)45-26-35(52)48-37(30-17-11-8-12-18-30)42(57)60-43(3,4)5)47-39(54)34-25-44(61-23-13-24-62-44)27-50(34)41(56)36(29-15-9-7-10-16-29)49-63(58,59)32-21-19-31(20-22-32)46-28(2)51/h8,11-12,17-22,29,33-34,36-37,49H,6-7,9-10,13-16,23-27H2,1-5H3,(H,45,55)(H,46,51)(H,47,54)(H,48,52).

What are the key properties of tert-butyl 2-[[2-[[3-[[2-[2-[(4-acetamidophenyl)sulfonylamino]-2-cyclohexylacetyl]-6,10-dithia-2-azaspiro[4.5]decane-3-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetate?

tert-butyl 2-[[2-[[3-[[2-[2-[(4-acetamidophenyl)sulfonylamino]-2-cyclohexylacetyl]-6,10-dithia-2-azaspiro[4.5]decane-3-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetate has a molecular weight of 929.20 g/mol, XLogP of 4.21, 17 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[[2-[[3-[[2-[2-[(4-acetamidophenyl)sulfonylamino]-2-cyclohexylacetyl]-6,10-dithia-2-azaspiro[4.5]decane-3-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetate is sourced from PubChem (CID 21017590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).