7-[2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-4-(cyclopropylmethyl)-N-[1,2-dioxo-1-[[(1S)-1-phenylethyl]amino]hexan-3-yl]-3-oxo-1-thia-4,7-diazaspiro[4.4]nonane-8-carboxamide

C44H60N8O7S — CID 89271270

About 7-[2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-4-(cyclopropylmethyl)-N-[1,2-dioxo-1-[[(1S)-1-phenylethyl]amino]hexan-3-yl]-3-oxo-1-thia-4,7-diazaspiro[4.4]nonane-8-carboxamide

7-[2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-4-(cyclopropylmethyl)-N-[1,2-dioxo-1-[[(1S)-1-phenylethyl]amino]hexan-3-yl]-3-oxo-1-thia-4,7-diazaspiro[4.4]nonane-8-carboxamide (PubChem CID 89271270) has the molecular formula C44H60N8O7S and a molecular weight of 845.08 g/mol. Its IUPAC name is 7-[2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-4-(cyclopropylmethyl)-N-[1,2-dioxo-1-[[(1S)-1-phenylethyl]amino]hexan-3-yl]-3-oxo-1-thia-4,7-diazaspiro[4.4]nonane-8-carboxamide.

Molecular Properties

• Compound Name: 7-[2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-4-(cyclopropylmethyl)-N-[1,2-dioxo-1-[[(1S)-1-phenylethyl]amino]hexan-3-yl]-3-oxo-1-thia-4,7-diazaspiro[4.4]nonane-8-carboxamide
• PubChem CID: 89271270
• Molecular Formula: C44H60N8O7S
• Molecular Weight: 845.08 g/mol
• Exact Mass: 844.43
• IUPAC Name: 7-[2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-4-(cyclopropylmethyl)-N-[1,2-dioxo-1-[[(1S)-1-phenylethyl]amino]hexan-3-yl]-3-oxo-1-thia-4,7-diazaspiro[4.4]nonane-8-carboxamide
• SMILES: CCCC(NC(=O)C1CC2(CN1C(=O)C(NC(=O)[C@@H](NC(=O)c1cnccn1)C1CCCCC1)C(C)(C)C)SCC(=O)N2CC1CC1)C(=O)C(=O)N[C@@H](C)c1ccccc1
• InChI: InChI=1S/C44H60N8O7S/c1-6-13-31(36(54)41(58)47-27(2)29-14-9-7-10-15-29)48-39(56)33-22-44(52(24-28-18-19-28)34(53)25-60-44)26-51(33)42(59)37(43(3,4)5)50-40(57)35(30-16-11-8-12-17-30)49-38(55)32-23-45-20-21-46-32/h7,9-10,14-15,20-21,23,27-28,30-31,33,35,37H,6,8,11-13,16-19,22,24-26H2,1-5H3,(H,47,58)(H,48,56)(H,49,55)(H,50,57)/t27-,31?,33?,35-,37?,44?/m0/s1
• InChIKey: CWOXIURNKOUJIK-PXGNENPRSA-N
• XLogP: 3.70
• TPSA: 199.87 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	845.08
LogP ≤ 5	3.70
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-[2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-4-(cyclopropylmethyl)-N-[1,2-dioxo-1-[[(1S)-1-phenylethyl]amino]hexan-3-yl]-3-oxo-1-thia-4,7-diazaspiro[4.4]nonane-8-carboxamide?

The IUPAC name of 7-[2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-4-(cyclopropylmethyl)-N-[1,2-dioxo-1-[[(1S)-1-phenylethyl]amino]hexan-3-yl]-3-oxo-1-thia-4,7-diazaspiro[4.4]nonane-8-carboxamide (CID 89271270) is 7-[2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-4-(cyclopropylmethyl)-N-[1,2-dioxo-1-[[(1S)-1-phenylethyl]amino]hexan-3-yl]-3-oxo-1-thia-4,7-diazaspiro[4.4]nonane-8-carboxamide.

What is the SMILES notation for 7-[2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-4-(cyclopropylmethyl)-N-[1,2-dioxo-1-[[(1S)-1-phenylethyl]amino]hexan-3-yl]-3-oxo-1-thia-4,7-diazaspiro[4.4]nonane-8-carboxamide?

The canonical SMILES for 7-[2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-4-(cyclopropylmethyl)-N-[1,2-dioxo-1-[[(1S)-1-phenylethyl]amino]hexan-3-yl]-3-oxo-1-thia-4,7-diazaspiro[4.4]nonane-8-carboxamide is CCCC(NC(=O)C1CC2(CN1C(=O)C(NC(=O)[C@@H](NC(=O)c1cnccn1)C1CCCCC1)C(C)(C)C)SCC(=O)N2CC1CC1)C(=O)C(=O)N[C@@H](C)c1ccccc1.

What is the InChIKey of 7-[2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-4-(cyclopropylmethyl)-N-[1,2-dioxo-1-[[(1S)-1-phenylethyl]amino]hexan-3-yl]-3-oxo-1-thia-4,7-diazaspiro[4.4]nonane-8-carboxamide?

The InChIKey is CWOXIURNKOUJIK-PXGNENPRSA-N. The full InChI is InChI=1S/C44H60N8O7S/c1-6-13-31(36(54)41(58)47-27(2)29-14-9-7-10-15-29)48-39(56)33-22-44(52(24-28-18-19-28)34(53)25-60-44)26-51(33)42(59)37(43(3,4)5)50-40(57)35(30-16-11-8-12-17-30)49-38(55)32-23-45-20-21-46-32/h7,9-10,14-15,20-21,23,27-28,30-31,33,35,37H,6,8,11-13,16-19,22,24-26H2,1-5H3,(H,47,58)(H,48,56)(H,49,55)(H,50,57)/t27-,31?,33?,35-,37?,44?/m0/s1.

What are the key properties of 7-[2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-4-(cyclopropylmethyl)-N-[1,2-dioxo-1-[[(1S)-1-phenylethyl]amino]hexan-3-yl]-3-oxo-1-thia-4,7-diazaspiro[4.4]nonane-8-carboxamide?

7-[2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-4-(cyclopropylmethyl)-N-[1,2-dioxo-1-[[(1S)-1-phenylethyl]amino]hexan-3-yl]-3-oxo-1-thia-4,7-diazaspiro[4.4]nonane-8-carboxamide has a molecular weight of 845.08 g/mol, XLogP of 3.70, 16 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-4-(cyclopropylmethyl)-N-[1,2-dioxo-1-[[(1S)-1-phenylethyl]amino]hexan-3-yl]-3-oxo-1-thia-4,7-diazaspiro[4.4]nonane-8-carboxamide is sourced from PubChem (CID 89271270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).