sodium (2S)-2-[[(1R,2S,5S)-3-[(2S)-2-[(4-fluoro-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-1-hydroxy-3-[(3S)-2-oxopiperidin-3-yl]propane-1-sulfonate

C31H41FN5NaO8S — CID 177107716

About sodium (2S)-2-[[(1R,2S,5S)-3-[(2S)-2-[(4-fluoro-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-1-hydroxy-3-[(3S)-2-oxopiperidin-3-yl]propane-1-sulfonate

sodium (2S)-2-[[(1R,2S,5S)-3-[(2S)-2-[(4-fluoro-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-1-hydroxy-3-[(3S)-2-oxopiperidin-3-yl]propane-1-sulfonate (PubChem CID 177107716) has the molecular formula C31H41FN5NaO8S and a molecular weight of 685.75 g/mol. Its IUPAC name is sodium (2S)-2-[[(1R,2S,5S)-3-[(2S)-2-[(4-fluoro-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-1-hydroxy-3-[(3S)-2-oxopiperidin-3-yl]propane-1-sulfonate.

Molecular Properties

• Compound Name: sodium (2S)-2-[[(1R,2S,5S)-3-[(2S)-2-[(4-fluoro-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-1-hydroxy-3-[(3S)-2-oxopiperidin-3-yl]propane-1-sulfonate
• PubChem CID: 177107716
• Molecular Formula: C31H41FN5NaO8S
• Molecular Weight: 685.75 g/mol
• Exact Mass: 685.26
• IUPAC Name: sodium (2S)-2-[[(1R,2S,5S)-3-[(2S)-2-[(4-fluoro-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-1-hydroxy-3-[(3S)-2-oxopiperidin-3-yl]propane-1-sulfonate
• SMILES: CC(C)C[C@H](NC(=O)c1cc2c(F)cccc2[nH]1)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@@H](C[C@@H]1CCCNC1=O)C(O)S(=O)(=O)[O-])C2(C)C.[Na+]
• InChI: InChI=1S/C31H42FN5O8S.Na/c1-15(2)11-22(35-27(39)21-13-17-19(32)8-5-9-20(17)34-21)29(41)37-14-18-24(31(18,3)4)25(37)28(40)36-23(30(42)46(43,44)45)12-16-7-6-10-33-26(16)38;/h5,8-9,13,15-16,18,22-25,30,34,42H,6-7,10-12,14H2,1-4H3,(H,33,38)(H,35,39)(H,36,40)(H,43,44,45);/q;+1/p-1/t16-,18-,22-,23-,24-,25-,30?;/m0./s1
• InChIKey: HMQHHYALNVUNFJ-SGRRWUDOSA-M
• XLogP: -1.80
• TPSA: 200.83 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	685.75
LogP ≤ 5	-1.80
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of sodium (2S)-2-[[(1R,2S,5S)-3-[(2S)-2-[(4-fluoro-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-1-hydroxy-3-[(3S)-2-oxopiperidin-3-yl]propane-1-sulfonate?

The IUPAC name of sodium (2S)-2-[[(1R,2S,5S)-3-[(2S)-2-[(4-fluoro-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-1-hydroxy-3-[(3S)-2-oxopiperidin-3-yl]propane-1-sulfonate (CID 177107716) is sodium (2S)-2-[[(1R,2S,5S)-3-[(2S)-2-[(4-fluoro-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-1-hydroxy-3-[(3S)-2-oxopiperidin-3-yl]propane-1-sulfonate.

What is the SMILES notation for sodium (2S)-2-[[(1R,2S,5S)-3-[(2S)-2-[(4-fluoro-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-1-hydroxy-3-[(3S)-2-oxopiperidin-3-yl]propane-1-sulfonate?

The canonical SMILES for sodium (2S)-2-[[(1R,2S,5S)-3-[(2S)-2-[(4-fluoro-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-1-hydroxy-3-[(3S)-2-oxopiperidin-3-yl]propane-1-sulfonate is CC(C)C[C@H](NC(=O)c1cc2c(F)cccc2[nH]1)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@@H](C[C@@H]1CCCNC1=O)C(O)S(=O)(=O)[O-])C2(C)C.[Na+].

What is the InChIKey of sodium (2S)-2-[[(1R,2S,5S)-3-[(2S)-2-[(4-fluoro-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-1-hydroxy-3-[(3S)-2-oxopiperidin-3-yl]propane-1-sulfonate?

The InChIKey is HMQHHYALNVUNFJ-SGRRWUDOSA-M. The full InChI is InChI=1S/C31H42FN5O8S.Na/c1-15(2)11-22(35-27(39)21-13-17-19(32)8-5-9-20(17)34-21)29(41)37-14-18-24(31(18,3)4)25(37)28(40)36-23(30(42)46(43,44)45)12-16-7-6-10-33-26(16)38;/h5,8-9,13,15-16,18,22-25,30,34,42H,6-7,10-12,14H2,1-4H3,(H,33,38)(H,35,39)(H,36,40)(H,43,44,45);/q;+1/p-1/t16-,18-,22-,23-,24-,25-,30?;/m0./s1.

What are the key properties of sodium (2S)-2-[[(1R,2S,5S)-3-[(2S)-2-[(4-fluoro-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-1-hydroxy-3-[(3S)-2-oxopiperidin-3-yl]propane-1-sulfonate?

sodium (2S)-2-[[(1R,2S,5S)-3-[(2S)-2-[(4-fluoro-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-1-hydroxy-3-[(3S)-2-oxopiperidin-3-yl]propane-1-sulfonate has a molecular weight of 685.75 g/mol, XLogP of -1.80, 11 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for sodium (2S)-2-[[(1R,2S,5S)-3-[(2S)-2-[(4-fluoro-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-1-hydroxy-3-[(3S)-2-oxopiperidin-3-yl]propane-1-sulfonate is sourced from PubChem (CID 177107716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).