(8S)-7-ethyl-N-[2-hydroxy-1-oxo-1-[[2-oxo-2-[[(1S)-2-oxo-1-phenylpropyl]amino]ethyl]amino]hexan-3-yl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxamide

C26H38N4O5S2 — CID 58604847

About (8S)-7-ethyl-N-[2-hydroxy-1-oxo-1-[[2-oxo-2-[[(1S)-2-oxo-1-phenylpropyl]amino]ethyl]amino]hexan-3-yl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxamide

(8S)-7-ethyl-N-[2-hydroxy-1-oxo-1-[[2-oxo-2-[[(1S)-2-oxo-1-phenylpropyl]amino]ethyl]amino]hexan-3-yl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxamide (PubChem CID 58604847) has the molecular formula C26H38N4O5S2 and a molecular weight of 550.75 g/mol. Its IUPAC name is (8S)-7-ethyl-N-[2-hydroxy-1-oxo-1-[[2-oxo-2-[[(1S)-2-oxo-1-phenylpropyl]amino]ethyl]amino]hexan-3-yl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxamide.

Molecular Properties

• Compound Name: (8S)-7-ethyl-N-[2-hydroxy-1-oxo-1-[[2-oxo-2-[[(1S)-2-oxo-1-phenylpropyl]amino]ethyl]amino]hexan-3-yl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxamide
• PubChem CID: 58604847
• Molecular Formula: C26H38N4O5S2
• Molecular Weight: 550.75 g/mol
• Exact Mass: 550.23
• IUPAC Name: (8S)-7-ethyl-N-[2-hydroxy-1-oxo-1-[[2-oxo-2-[[(1S)-2-oxo-1-phenylpropyl]amino]ethyl]amino]hexan-3-yl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxamide
• SMILES: CCCC(NC(=O)[C@@H]1CC2(CN1CC)SCCS2)C(O)C(=O)NCC(=O)N[C@H](C(C)=O)c1ccccc1
• InChI: InChI=1S/C26H38N4O5S2/c1-4-9-19(28-24(34)20-14-26(16-30(20)5-2)36-12-13-37-26)23(33)25(35)27-15-21(32)29-22(17(3)31)18-10-7-6-8-11-18/h6-8,10-11,19-20,22-23,33H,4-5,9,12-16H2,1-3H3,(H,27,35)(H,28,34)(H,29,32)/t19?,20-,22+,23?/m0/s1
• InChIKey: UHEKQFTVLKLHDY-JSCDHNGXSA-N
• XLogP: 1.47
• TPSA: 127.84 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	550.75
LogP ≤ 5	1.47
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (8S)-7-ethyl-N-[2-hydroxy-1-oxo-1-[[2-oxo-2-[[(1S)-2-oxo-1-phenylpropyl]amino]ethyl]amino]hexan-3-yl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxamide?

The IUPAC name of (8S)-7-ethyl-N-[2-hydroxy-1-oxo-1-[[2-oxo-2-[[(1S)-2-oxo-1-phenylpropyl]amino]ethyl]amino]hexan-3-yl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxamide (CID 58604847) is (8S)-7-ethyl-N-[2-hydroxy-1-oxo-1-[[2-oxo-2-[[(1S)-2-oxo-1-phenylpropyl]amino]ethyl]amino]hexan-3-yl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxamide.

What is the SMILES notation for (8S)-7-ethyl-N-[2-hydroxy-1-oxo-1-[[2-oxo-2-[[(1S)-2-oxo-1-phenylpropyl]amino]ethyl]amino]hexan-3-yl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxamide?

The canonical SMILES for (8S)-7-ethyl-N-[2-hydroxy-1-oxo-1-[[2-oxo-2-[[(1S)-2-oxo-1-phenylpropyl]amino]ethyl]amino]hexan-3-yl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxamide is CCCC(NC(=O)[C@@H]1CC2(CN1CC)SCCS2)C(O)C(=O)NCC(=O)N[C@H](C(C)=O)c1ccccc1.

What is the InChIKey of (8S)-7-ethyl-N-[2-hydroxy-1-oxo-1-[[2-oxo-2-[[(1S)-2-oxo-1-phenylpropyl]amino]ethyl]amino]hexan-3-yl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxamide?

The InChIKey is UHEKQFTVLKLHDY-JSCDHNGXSA-N. The full InChI is InChI=1S/C26H38N4O5S2/c1-4-9-19(28-24(34)20-14-26(16-30(20)5-2)36-12-13-37-26)23(33)25(35)27-15-21(32)29-22(17(3)31)18-10-7-6-8-11-18/h6-8,10-11,19-20,22-23,33H,4-5,9,12-16H2,1-3H3,(H,27,35)(H,28,34)(H,29,32)/t19?,20-,22+,23?/m0/s1.

What are the key properties of (8S)-7-ethyl-N-[2-hydroxy-1-oxo-1-[[2-oxo-2-[[(1S)-2-oxo-1-phenylpropyl]amino]ethyl]amino]hexan-3-yl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxamide?

(8S)-7-ethyl-N-[2-hydroxy-1-oxo-1-[[2-oxo-2-[[(1S)-2-oxo-1-phenylpropyl]amino]ethyl]amino]hexan-3-yl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxamide has a molecular weight of 550.75 g/mol, XLogP of 1.47, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (8S)-7-ethyl-N-[2-hydroxy-1-oxo-1-[[2-oxo-2-[[(1S)-2-oxo-1-phenylpropyl]amino]ethyl]amino]hexan-3-yl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxamide is sourced from PubChem (CID 58604847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).