(3S,6S)-5-[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-2,2-dimethyl-5-azaspiro[2.4]heptane-6-carboxamide

C37H55N7O6 — CID 59024880

About (3S,6S)-5-[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-2,2-dimethyl-5-azaspiro[2.4]heptane-6-carboxamide

(3S,6S)-5-[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-2,2-dimethyl-5-azaspiro[2.4]heptane-6-carboxamide (PubChem CID 59024880) has the molecular formula C37H55N7O6 and a molecular weight of 693.89 g/mol. Its IUPAC name is (3S,6S)-5-[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-2,2-dimethyl-5-azaspiro[2.4]heptane-6-carboxamide.

Molecular Properties

• Compound Name: (3S,6S)-5-[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-2,2-dimethyl-5-azaspiro[2.4]heptane-6-carboxamide
• PubChem CID: 59024880
• Molecular Formula: C37H55N7O6
• Molecular Weight: 693.89 g/mol
• Exact Mass: 693.42
• IUPAC Name: (3S,6S)-5-[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-2,2-dimethyl-5-azaspiro[2.4]heptane-6-carboxamide
• SMILES: CCC[C@H](NC(=O)[C@@H]1C[C@@]2(CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1cnccn1)C1CCCCC1)C(C)(C)C)CC2(C)C)C(=O)C(=O)NC1CC1
• InChI: InChI=1S/C37H55N7O6/c1-7-11-24(28(45)33(49)40-23-14-15-23)41-31(47)26-18-37(20-36(37,5)6)21-44(26)34(50)29(35(2,3)4)43-32(48)27(22-12-9-8-10-13-22)42-30(46)25-19-38-16-17-39-25/h16-17,19,22-24,26-27,29H,7-15,18,20-21H2,1-6H3,(H,40,49)(H,41,47)(H,42,46)(H,43,48)/t24-,26-,27-,29+,37-/m0/s1
• InChIKey: LSMPNGWRXHBKBP-DACFTUBPSA-N
• XLogP: 2.84
• TPSA: 179.56 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	693.89
LogP ≤ 5	2.84
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S,6S)-5-[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-2,2-dimethyl-5-azaspiro[2.4]heptane-6-carboxamide?

The IUPAC name of (3S,6S)-5-[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-2,2-dimethyl-5-azaspiro[2.4]heptane-6-carboxamide (CID 59024880) is (3S,6S)-5-[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-2,2-dimethyl-5-azaspiro[2.4]heptane-6-carboxamide.

What is the SMILES notation for (3S,6S)-5-[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-2,2-dimethyl-5-azaspiro[2.4]heptane-6-carboxamide?

The canonical SMILES for (3S,6S)-5-[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-2,2-dimethyl-5-azaspiro[2.4]heptane-6-carboxamide is CCC[C@H](NC(=O)[C@@H]1C[C@@]2(CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1cnccn1)C1CCCCC1)C(C)(C)C)CC2(C)C)C(=O)C(=O)NC1CC1.

What is the InChIKey of (3S,6S)-5-[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-2,2-dimethyl-5-azaspiro[2.4]heptane-6-carboxamide?

The InChIKey is LSMPNGWRXHBKBP-DACFTUBPSA-N. The full InChI is InChI=1S/C37H55N7O6/c1-7-11-24(28(45)33(49)40-23-14-15-23)41-31(47)26-18-37(20-36(37,5)6)21-44(26)34(50)29(35(2,3)4)43-32(48)27(22-12-9-8-10-13-22)42-30(46)25-19-38-16-17-39-25/h16-17,19,22-24,26-27,29H,7-15,18,20-21H2,1-6H3,(H,40,49)(H,41,47)(H,42,46)(H,43,48)/t24-,26-,27-,29+,37-/m0/s1.

What are the key properties of (3S,6S)-5-[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-2,2-dimethyl-5-azaspiro[2.4]heptane-6-carboxamide?

(3S,6S)-5-[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-2,2-dimethyl-5-azaspiro[2.4]heptane-6-carboxamide has a molecular weight of 693.89 g/mol, XLogP of 2.84, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6S)-5-[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-2,2-dimethyl-5-azaspiro[2.4]heptane-6-carboxamide is sourced from PubChem (CID 59024880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).