[(1R)-1-[[(2S,3aS,7aS)-1-[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3-methylbutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]butoxy]-hydroxy-oxophosphanium

C31H48N6O7P+ — CID 121254959

About [(1R)-1-[[(2S,3aS,7aS)-1-[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3-methylbutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]butoxy]-hydroxy-oxophosphanium

[(1R)-1-[[(2S,3aS,7aS)-1-[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3-methylbutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]butoxy]-hydroxy-oxophosphanium (PubChem CID 121254959) has the molecular formula C31H48N6O7P+ and a molecular weight of 647.73 g/mol. Its IUPAC name is [(1R)-1-[[(2S,3aS,7aS)-1-[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3-methylbutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]butoxy]-hydroxy-oxophosphanium.

Molecular Properties

• Compound Name: [(1R)-1-[[(2S,3aS,7aS)-1-[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3-methylbutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]butoxy]-hydroxy-oxophosphanium
• PubChem CID: 121254959
• Molecular Formula: C31H48N6O7P+
• Molecular Weight: 647.73 g/mol
• Exact Mass: 647.33
• IUPAC Name: [(1R)-1-[[(2S,3aS,7aS)-1-[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3-methylbutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]butoxy]-hydroxy-oxophosphanium
• SMILES: CCC[C@H](NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2N1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1cnccn1)C1CCCCC1)C(C)C)O[P+](=O)O
• InChI: InChI=1S/C31H47N6O7P/c1-4-10-25(44-45(42)43)34-29(39)24-17-21-13-8-9-14-23(21)37(24)31(41)26(19(2)3)35-30(40)27(20-11-6-5-7-12-20)36-28(38)22-18-32-15-16-33-22/h15-16,18-21,23-27H,4-14,17H2,1-3H3,(H3-,34,35,36,38,39,40,42,43)/p+1/t21-,23-,24-,25+,26-,27-/m0/s1
• InChIKey: MCVKDNYCOCTICT-UNXMUBEZSA-O
• XLogP: 3.36
• TPSA: 179.92 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	647.73
LogP ≤ 5	3.36
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-[[(2S,3aS,7aS)-1-[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3-methylbutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]butoxy]-hydroxy-oxophosphanium?

The IUPAC name of [(1R)-1-[[(2S,3aS,7aS)-1-[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3-methylbutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]butoxy]-hydroxy-oxophosphanium (CID 121254959) is [(1R)-1-[[(2S,3aS,7aS)-1-[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3-methylbutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]butoxy]-hydroxy-oxophosphanium.

What is the SMILES notation for [(1R)-1-[[(2S,3aS,7aS)-1-[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3-methylbutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]butoxy]-hydroxy-oxophosphanium?

The canonical SMILES for [(1R)-1-[[(2S,3aS,7aS)-1-[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3-methylbutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]butoxy]-hydroxy-oxophosphanium is CCC[C@H](NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2N1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1cnccn1)C1CCCCC1)C(C)C)O[P+](=O)O.

What is the InChIKey of [(1R)-1-[[(2S,3aS,7aS)-1-[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3-methylbutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]butoxy]-hydroxy-oxophosphanium?

The InChIKey is MCVKDNYCOCTICT-UNXMUBEZSA-O. The full InChI is InChI=1S/C31H47N6O7P/c1-4-10-25(44-45(42)43)34-29(39)24-17-21-13-8-9-14-23(21)37(24)31(41)26(19(2)3)35-30(40)27(20-11-6-5-7-12-20)36-28(38)22-18-32-15-16-33-22/h15-16,18-21,23-27H,4-14,17H2,1-3H3,(H3-,34,35,36,38,39,40,42,43)/p+1/t21-,23-,24-,25+,26-,27-/m0/s1.

What are the key properties of [(1R)-1-[[(2S,3aS,7aS)-1-[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3-methylbutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]butoxy]-hydroxy-oxophosphanium?

[(1R)-1-[[(2S,3aS,7aS)-1-[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3-methylbutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]butoxy]-hydroxy-oxophosphanium has a molecular weight of 647.73 g/mol, XLogP of 3.36, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R)-1-[[(2S,3aS,7aS)-1-[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3-methylbutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]butoxy]-hydroxy-oxophosphanium is sourced from PubChem (CID 121254959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).