(3S)-2-[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-6,10-dithia-2-azaspiro[4.5]decane-3-carboxamide

C36H53N7O6S2 — CID 11331646

About (3S)-2-[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-6,10-dithia-2-azaspiro[4.5]decane-3-carboxamide

(3S)-2-[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-6,10-dithia-2-azaspiro[4.5]decane-3-carboxamide (PubChem CID 11331646) has the molecular formula C36H53N7O6S2 and a molecular weight of 744.00 g/mol. Its IUPAC name is (3S)-2-[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-6,10-dithia-2-azaspiro[4.5]decane-3-carboxamide.

Molecular Properties

• Compound Name: (3S)-2-[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-6,10-dithia-2-azaspiro[4.5]decane-3-carboxamide
• PubChem CID: 11331646
• Molecular Formula: C36H53N7O6S2
• Molecular Weight: 744.00 g/mol
• Exact Mass: 743.35
• IUPAC Name: (3S)-2-[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-6,10-dithia-2-azaspiro[4.5]decane-3-carboxamide
• SMILES: CCC[C@H](NC(=O)[C@@H]1CC2(CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1cnccn1)C1CCCCC1)C(C)(C)C)SCCCS2)C(=O)C(=O)NC1CC1
• InChI: InChI=1S/C36H53N7O6S2/c1-5-10-24(28(44)33(48)39-23-13-14-23)40-31(46)26-19-36(50-17-9-18-51-36)21-43(26)34(49)29(35(2,3)4)42-32(47)27(22-11-7-6-8-12-22)41-30(45)25-20-37-15-16-38-25/h15-16,20,22-24,26-27,29H,5-14,17-19,21H2,1-4H3,(H,39,48)(H,40,46)(H,41,45)(H,42,47)/t24-,26-,27-,29+/m0/s1
• InChIKey: PPCMEJNSOMMSON-KEQINOFFSA-N
• XLogP: 2.99
• TPSA: 179.56 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	744.00
LogP ≤ 5	2.99
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 (3S)-2-[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-6,10-dithia-2-azaspiro[4.5]decane-3-carboxamide?

The IUPAC name of (3S)-2-[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-6,10-dithia-2-azaspiro[4.5]decane-3-carboxamide (CID 11331646) is (3S)-2-[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-6,10-dithia-2-azaspiro[4.5]decane-3-carboxamide.

What is the SMILES notation for (3S)-2-[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-6,10-dithia-2-azaspiro[4.5]decane-3-carboxamide?

The canonical SMILES for (3S)-2-[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-6,10-dithia-2-azaspiro[4.5]decane-3-carboxamide is CCC[C@H](NC(=O)[C@@H]1CC2(CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1cnccn1)C1CCCCC1)C(C)(C)C)SCCCS2)C(=O)C(=O)NC1CC1.

What is the InChIKey of (3S)-2-[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-6,10-dithia-2-azaspiro[4.5]decane-3-carboxamide?

The InChIKey is PPCMEJNSOMMSON-KEQINOFFSA-N. The full InChI is InChI=1S/C36H53N7O6S2/c1-5-10-24(28(44)33(48)39-23-13-14-23)40-31(46)26-19-36(50-17-9-18-51-36)21-43(26)34(49)29(35(2,3)4)42-32(47)27(22-11-7-6-8-12-22)41-30(45)25-20-37-15-16-38-25/h15-16,20,22-24,26-27,29H,5-14,17-19,21H2,1-4H3,(H,39,48)(H,40,46)(H,41,45)(H,42,47)/t24-,26-,27-,29+/m0/s1.

What are the key properties of (3S)-2-[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-6,10-dithia-2-azaspiro[4.5]decane-3-carboxamide?

(3S)-2-[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-6,10-dithia-2-azaspiro[4.5]decane-3-carboxamide has a molecular weight of 744.00 g/mol, XLogP of 2.99, 13 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-2-[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-6,10-dithia-2-azaspiro[4.5]decane-3-carboxamide is sourced from PubChem (CID 11331646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).