(2R,6S,9S)-5-[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-N-cyclopropyl-7-oxo-9-propyl-5,8-diazatricyclo[9.4.0.02,6]pentadecane-10-carboxamide

C39H59N7O5 — CID 149295409

About (2R,6S,9S)-5-[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-N-cyclopropyl-7-oxo-9-propyl-5,8-diazatricyclo[9.4.0.02,6]pentadecane-10-carboxamide

(2R,6S,9S)-5-[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-N-cyclopropyl-7-oxo-9-propyl-5,8-diazatricyclo[9.4.0.02,6]pentadecane-10-carboxamide (PubChem CID 149295409) has the molecular formula C39H59N7O5 and a molecular weight of 705.95 g/mol. Its IUPAC name is (2R,6S,9S)-5-[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-N-cyclopropyl-7-oxo-9-propyl-5,8-diazatricyclo[9.4.0.02,6]pentadecane-10-carboxamide.

Molecular Properties

• Compound Name: (2R,6S,9S)-5-[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-N-cyclopropyl-7-oxo-9-propyl-5,8-diazatricyclo[9.4.0.02,6]pentadecane-10-carboxamide
• PubChem CID: 149295409
• Molecular Formula: C39H59N7O5
• Molecular Weight: 705.95 g/mol
• Exact Mass: 705.46
• IUPAC Name: (2R,6S,9S)-5-[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-N-cyclopropyl-7-oxo-9-propyl-5,8-diazatricyclo[9.4.0.02,6]pentadecane-10-carboxamide
• SMILES: CCC[C@@H]1NC(=O)[C@@H]2[C@H](CCN2C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c2cnccn2)C2CCCCC2)C(C)(C)C)C2CCCCC2C1C(=O)NC1CC1
• InChI: InChI=1S/C39H59N7O5/c1-5-11-28-30(35(48)42-24-16-17-24)26-15-10-9-14-25(26)27-18-21-46(32(27)37(50)43-28)38(51)33(39(2,3)4)45-36(49)31(23-12-7-6-8-13-23)44-34(47)29-22-40-19-20-41-29/h19-20,22-28,30-33H,5-18,21H2,1-4H3,(H,42,48)(H,43,50)(H,44,47)(H,45,49)/t25?,26?,27-,28+,30?,31+,32+,33-/m1/s1
• InChIKey: XVRLZMDRFASTAL-RFLHTAEPSA-N
• XLogP: 3.90
• TPSA: 162.49 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	705.95
LogP ≤ 5	3.90
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2R,6S,9S)-5-[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-N-cyclopropyl-7-oxo-9-propyl-5,8-diazatricyclo[9.4.0.02,6]pentadecane-10-carboxamide?

The IUPAC name of (2R,6S,9S)-5-[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-N-cyclopropyl-7-oxo-9-propyl-5,8-diazatricyclo[9.4.0.02,6]pentadecane-10-carboxamide (CID 149295409) is (2R,6S,9S)-5-[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-N-cyclopropyl-7-oxo-9-propyl-5,8-diazatricyclo[9.4.0.02,6]pentadecane-10-carboxamide.

What is the SMILES notation for (2R,6S,9S)-5-[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-N-cyclopropyl-7-oxo-9-propyl-5,8-diazatricyclo[9.4.0.02,6]pentadecane-10-carboxamide?

The canonical SMILES for (2R,6S,9S)-5-[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-N-cyclopropyl-7-oxo-9-propyl-5,8-diazatricyclo[9.4.0.02,6]pentadecane-10-carboxamide is CCC[C@@H]1NC(=O)[C@@H]2[C@H](CCN2C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c2cnccn2)C2CCCCC2)C(C)(C)C)C2CCCCC2C1C(=O)NC1CC1.

What is the InChIKey of (2R,6S,9S)-5-[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-N-cyclopropyl-7-oxo-9-propyl-5,8-diazatricyclo[9.4.0.02,6]pentadecane-10-carboxamide?

The InChIKey is XVRLZMDRFASTAL-RFLHTAEPSA-N. The full InChI is InChI=1S/C39H59N7O5/c1-5-11-28-30(35(48)42-24-16-17-24)26-15-10-9-14-25(26)27-18-21-46(32(27)37(50)43-28)38(51)33(39(2,3)4)45-36(49)31(23-12-7-6-8-13-23)44-34(47)29-22-40-19-20-41-29/h19-20,22-28,30-33H,5-18,21H2,1-4H3,(H,42,48)(H,43,50)(H,44,47)(H,45,49)/t25?,26?,27-,28+,30?,31+,32+,33-/m1/s1.

What are the key properties of (2R,6S,9S)-5-[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-N-cyclopropyl-7-oxo-9-propyl-5,8-diazatricyclo[9.4.0.02,6]pentadecane-10-carboxamide?

(2R,6S,9S)-5-[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-N-cyclopropyl-7-oxo-9-propyl-5,8-diazatricyclo[9.4.0.02,6]pentadecane-10-carboxamide has a molecular weight of 705.95 g/mol, XLogP of 3.90, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,6S,9S)-5-[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-N-cyclopropyl-7-oxo-9-propyl-5,8-diazatricyclo[9.4.0.02,6]pentadecane-10-carboxamide is sourced from PubChem (CID 149295409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).