1-amino-2-methylpropan-2-ol;(9S)-5-(4-hydroxy-4-methylpentanoyl)-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-8-(pyridin-2-ylcarbamoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid;sulfane

C41H55N11O7S2 — CID 159788328

About 1-amino-2-methylpropan-2-ol;(9S)-5-(4-hydroxy-4-methylpentanoyl)-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-8-(pyridin-2-ylcarbamoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid;sulfane

1-amino-2-methylpropan-2-ol;(9S)-5-(4-hydroxy-4-methylpentanoyl)-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-8-(pyridin-2-ylcarbamoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid;sulfane (PubChem CID 159788328) has the molecular formula C41H55N11O7S2 and a molecular weight of 878.09 g/mol. Its IUPAC name is 1-amino-2-methylpropan-2-ol;(9S)-5-(4-hydroxy-4-methylpentanoyl)-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-8-(pyridin-2-ylcarbamoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid;sulfane.

Molecular Properties

• Compound Name: 1-amino-2-methylpropan-2-ol;(9S)-5-(4-hydroxy-4-methylpentanoyl)-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-8-(pyridin-2-ylcarbamoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid;sulfane
• PubChem CID: 159788328
• Molecular Formula: C41H55N11O7S2
• Molecular Weight: 878.09 g/mol
• Exact Mass: 877.37
• IUPAC Name: 1-amino-2-methylpropan-2-ol;(9S)-5-(4-hydroxy-4-methylpentanoyl)-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-8-(pyridin-2-ylcarbamoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid;sulfane
• SMILES: CC(C)(O)CCC(=O)c1ccc2c(n1)N(C(=O)Nc1ccccn1)[C@H]1CCN2C1.CC(C)(O)CN.O=C(O)c1ccc2c(n1)N(C(=O)Nc1ccccn1)[C@H]1CCN2C1.S.S
• InChI: InChI=1S/C21H25N5O3.C16H15N5O3.C4H11NO.2H2S/c1-21(2,29)10-8-17(27)15-6-7-16-19(23-15)26(14-9-12-25(16)13-14)20(28)24-18-5-3-4-11-22-18;22-15(23)11-4-5-12-14(18-11)21(10-6-8-20(12)9-10)16(24)19-13-3-1-2-7-17-13;1-4(2,6)3-5;;/h3-7,11,14,29H,8-10,12-13H2,1-2H3,(H,22,24,28);1-5,7,10H,6,8-9H2,(H,22,23)(H,17,19,24);6H,3,5H2,1-2H3;2*1H2/t14-;10-;;;/m00.../s1
• InChIKey: NIFVZGCWVKXTJC-BDGNTSNHSA-N
• XLogP: 4.59
• TPSA: 243.57 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	878.09
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 1-amino-2-methylpropan-2-ol;(9S)-5-(4-hydroxy-4-methylpentanoyl)-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-8-(pyridin-2-ylcarbamoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid;sulfane?

The IUPAC name of 1-amino-2-methylpropan-2-ol;(9S)-5-(4-hydroxy-4-methylpentanoyl)-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-8-(pyridin-2-ylcarbamoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid;sulfane (CID 159788328) is 1-amino-2-methylpropan-2-ol;(9S)-5-(4-hydroxy-4-methylpentanoyl)-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-8-(pyridin-2-ylcarbamoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid;sulfane.

What is the SMILES notation for 1-amino-2-methylpropan-2-ol;(9S)-5-(4-hydroxy-4-methylpentanoyl)-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-8-(pyridin-2-ylcarbamoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid;sulfane?

The canonical SMILES for 1-amino-2-methylpropan-2-ol;(9S)-5-(4-hydroxy-4-methylpentanoyl)-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-8-(pyridin-2-ylcarbamoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid;sulfane is CC(C)(O)CCC(=O)c1ccc2c(n1)N(C(=O)Nc1ccccn1)[C@H]1CCN2C1.CC(C)(O)CN.O=C(O)c1ccc2c(n1)N(C(=O)Nc1ccccn1)[C@H]1CCN2C1.S.S.

What is the InChIKey of 1-amino-2-methylpropan-2-ol;(9S)-5-(4-hydroxy-4-methylpentanoyl)-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-8-(pyridin-2-ylcarbamoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid;sulfane?

The InChIKey is NIFVZGCWVKXTJC-BDGNTSNHSA-N. The full InChI is InChI=1S/C21H25N5O3.C16H15N5O3.C4H11NO.2H2S/c1-21(2,29)10-8-17(27)15-6-7-16-19(23-15)26(14-9-12-25(16)13-14)20(28)24-18-5-3-4-11-22-18;22-15(23)11-4-5-12-14(18-11)21(10-6-8-20(12)9-10)16(24)19-13-3-1-2-7-17-13;1-4(2,6)3-5;;/h3-7,11,14,29H,8-10,12-13H2,1-2H3,(H,22,24,28);1-5,7,10H,6,8-9H2,(H,22,23)(H,17,19,24);6H,3,5H2,1-2H3;2*1H2/t14-;10-;;;/m00.../s1.

What are the key properties of 1-amino-2-methylpropan-2-ol;(9S)-5-(4-hydroxy-4-methylpentanoyl)-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-8-(pyridin-2-ylcarbamoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid;sulfane?

1-amino-2-methylpropan-2-ol;(9S)-5-(4-hydroxy-4-methylpentanoyl)-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-8-(pyridin-2-ylcarbamoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid;sulfane has a molecular weight of 878.09 g/mol, XLogP of 4.59, 8 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 1-amino-2-methylpropan-2-ol;(9S)-5-(4-hydroxy-4-methylpentanoyl)-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-8-(pyridin-2-ylcarbamoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid;sulfane is sourced from PubChem (CID 159788328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).