(2S)-2-[[(1R,2S,5S)-3-[(2S)-2-cyclopropyl-2-(1H-indole-2-carbonylamino)acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-1-hydroxypropane-1-sulfonic acid

C25H32N4O7S — CID 167331608

About (2S)-2-[[(1R,2S,5S)-3-[(2S)-2-cyclopropyl-2-(1H-indole-2-carbonylamino)acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-1-hydroxypropane-1-sulfonic acid

(2S)-2-[[(1R,2S,5S)-3-[(2S)-2-cyclopropyl-2-(1H-indole-2-carbonylamino)acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-1-hydroxypropane-1-sulfonic acid (PubChem CID 167331608) has the molecular formula C25H32N4O7S and a molecular weight of 532.62 g/mol. Its IUPAC name is (2S)-2-[[(1R,2S,5S)-3-[(2S)-2-cyclopropyl-2-(1H-indole-2-carbonylamino)acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-1-hydroxypropane-1-sulfonic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(1R,2S,5S)-3-[(2S)-2-cyclopropyl-2-(1H-indole-2-carbonylamino)acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-1-hydroxypropane-1-sulfonic acid
• PubChem CID: 167331608
• Molecular Formula: C25H32N4O7S
• Molecular Weight: 532.62 g/mol
• Exact Mass: 532.20
• IUPAC Name: (2S)-2-[[(1R,2S,5S)-3-[(2S)-2-cyclopropyl-2-(1H-indole-2-carbonylamino)acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-1-hydroxypropane-1-sulfonic acid
• SMILES: C[C@H](NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)c1cc3ccccc3[nH]1)C1CC1)C2(C)C)C(O)S(=O)(=O)O
• InChI: InChI=1S/C25H32N4O7S/c1-12(24(33)37(34,35)36)26-22(31)20-18-15(25(18,2)3)11-29(20)23(32)19(13-8-9-13)28-21(30)17-10-14-6-4-5-7-16(14)27-17/h4-7,10,12-13,15,18-20,24,27,33H,8-9,11H2,1-3H3,(H,26,31)(H,28,30)(H,34,35,36)/t12-,15-,18-,19-,20-,24?/m0/s1
• InChIKey: CPWILBTUFFSJJQ-LJCOXUOYSA-N
• XLogP: 0.87
• TPSA: 168.90 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.62
LogP ≤ 5	0.87
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(1R,2S,5S)-3-[(2S)-2-cyclopropyl-2-(1H-indole-2-carbonylamino)acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-1-hydroxypropane-1-sulfonic acid?

The IUPAC name of (2S)-2-[[(1R,2S,5S)-3-[(2S)-2-cyclopropyl-2-(1H-indole-2-carbonylamino)acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-1-hydroxypropane-1-sulfonic acid (CID 167331608) is (2S)-2-[[(1R,2S,5S)-3-[(2S)-2-cyclopropyl-2-(1H-indole-2-carbonylamino)acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-1-hydroxypropane-1-sulfonic acid.

What is the SMILES notation for (2S)-2-[[(1R,2S,5S)-3-[(2S)-2-cyclopropyl-2-(1H-indole-2-carbonylamino)acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-1-hydroxypropane-1-sulfonic acid?

The canonical SMILES for (2S)-2-[[(1R,2S,5S)-3-[(2S)-2-cyclopropyl-2-(1H-indole-2-carbonylamino)acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-1-hydroxypropane-1-sulfonic acid is C[C@H](NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)c1cc3ccccc3[nH]1)C1CC1)C2(C)C)C(O)S(=O)(=O)O.

What is the InChIKey of (2S)-2-[[(1R,2S,5S)-3-[(2S)-2-cyclopropyl-2-(1H-indole-2-carbonylamino)acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-1-hydroxypropane-1-sulfonic acid?

The InChIKey is CPWILBTUFFSJJQ-LJCOXUOYSA-N. The full InChI is InChI=1S/C25H32N4O7S/c1-12(24(33)37(34,35)36)26-22(31)20-18-15(25(18,2)3)11-29(20)23(32)19(13-8-9-13)28-21(30)17-10-14-6-4-5-7-16(14)27-17/h4-7,10,12-13,15,18-20,24,27,33H,8-9,11H2,1-3H3,(H,26,31)(H,28,30)(H,34,35,36)/t12-,15-,18-,19-,20-,24?/m0/s1.

What are the key properties of (2S)-2-[[(1R,2S,5S)-3-[(2S)-2-cyclopropyl-2-(1H-indole-2-carbonylamino)acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-1-hydroxypropane-1-sulfonic acid?

(2S)-2-[[(1R,2S,5S)-3-[(2S)-2-cyclopropyl-2-(1H-indole-2-carbonylamino)acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-1-hydroxypropane-1-sulfonic acid has a molecular weight of 532.62 g/mol, XLogP of 0.87, 8 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(1R,2S,5S)-3-[(2S)-2-cyclopropyl-2-(1H-indole-2-carbonylamino)acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-1-hydroxypropane-1-sulfonic acid is sourced from PubChem (CID 167331608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).