(2S)-1-hydroxy-2-[[(2S)-4-methyl-2-[[(1S,5R)-8-[(2-methylpropan-2-yl)oxycarbonyl]-8-azabicyclo[3.2.1]octan-3-yl]oxycarbonylamino]pentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid

C26H44N4O10S — CID 175761820

About (2S)-1-hydroxy-2-[[(2S)-4-methyl-2-[[(1S,5R)-8-[(2-methylpropan-2-yl)oxycarbonyl]-8-azabicyclo[3.2.1]octan-3-yl]oxycarbonylamino]pentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid

(2S)-1-hydroxy-2-[[(2S)-4-methyl-2-[[(1S,5R)-8-[(2-methylpropan-2-yl)oxycarbonyl]-8-azabicyclo[3.2.1]octan-3-yl]oxycarbonylamino]pentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid (PubChem CID 175761820) has the molecular formula C26H44N4O10S and a molecular weight of 604.72 g/mol. Its IUPAC name is (2S)-1-hydroxy-2-[[(2S)-4-methyl-2-[[(1S,5R)-8-[(2-methylpropan-2-yl)oxycarbonyl]-8-azabicyclo[3.2.1]octan-3-yl]oxycarbonylamino]pentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid.

Molecular Properties

• Compound Name: (2S)-1-hydroxy-2-[[(2S)-4-methyl-2-[[(1S,5R)-8-[(2-methylpropan-2-yl)oxycarbonyl]-8-azabicyclo[3.2.1]octan-3-yl]oxycarbonylamino]pentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid
• PubChem CID: 175761820
• Molecular Formula: C26H44N4O10S
• Molecular Weight: 604.72 g/mol
• Exact Mass: 604.28
• IUPAC Name: (2S)-1-hydroxy-2-[[(2S)-4-methyl-2-[[(1S,5R)-8-[(2-methylpropan-2-yl)oxycarbonyl]-8-azabicyclo[3.2.1]octan-3-yl]oxycarbonylamino]pentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid
• SMILES: CC(C)C[C@H](NC(=O)OC1C[C@H]2CC[C@@H](C1)N2C(=O)OC(C)(C)C)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(O)S(=O)(=O)O
• InChI: InChI=1S/C26H44N4O10S/c1-14(2)10-19(22(32)28-20(23(33)41(36,37)38)11-15-8-9-27-21(15)31)29-24(34)39-18-12-16-6-7-17(13-18)30(16)25(35)40-26(3,4)5/h14-20,23,33H,6-13H2,1-5H3,(H,27,31)(H,28,32)(H,29,34)(H,36,37,38)/t15-,16-,17+,18?,19-,20-,23?/m0/s1
• InChIKey: MTDULWXVXPYYDW-RATPQQDJSA-N
• XLogP: 1.27
• TPSA: 200.67 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	604.72
LogP ≤ 5	1.27
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-1-hydroxy-2-[[(2S)-4-methyl-2-[[(1S,5R)-8-[(2-methylpropan-2-yl)oxycarbonyl]-8-azabicyclo[3.2.1]octan-3-yl]oxycarbonylamino]pentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid?

The IUPAC name of (2S)-1-hydroxy-2-[[(2S)-4-methyl-2-[[(1S,5R)-8-[(2-methylpropan-2-yl)oxycarbonyl]-8-azabicyclo[3.2.1]octan-3-yl]oxycarbonylamino]pentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid (CID 175761820) is (2S)-1-hydroxy-2-[[(2S)-4-methyl-2-[[(1S,5R)-8-[(2-methylpropan-2-yl)oxycarbonyl]-8-azabicyclo[3.2.1]octan-3-yl]oxycarbonylamino]pentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid.

What is the SMILES notation for (2S)-1-hydroxy-2-[[(2S)-4-methyl-2-[[(1S,5R)-8-[(2-methylpropan-2-yl)oxycarbonyl]-8-azabicyclo[3.2.1]octan-3-yl]oxycarbonylamino]pentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid?

The canonical SMILES for (2S)-1-hydroxy-2-[[(2S)-4-methyl-2-[[(1S,5R)-8-[(2-methylpropan-2-yl)oxycarbonyl]-8-azabicyclo[3.2.1]octan-3-yl]oxycarbonylamino]pentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid is CC(C)C[C@H](NC(=O)OC1C[C@H]2CC[C@@H](C1)N2C(=O)OC(C)(C)C)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(O)S(=O)(=O)O.

What is the InChIKey of (2S)-1-hydroxy-2-[[(2S)-4-methyl-2-[[(1S,5R)-8-[(2-methylpropan-2-yl)oxycarbonyl]-8-azabicyclo[3.2.1]octan-3-yl]oxycarbonylamino]pentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid?

The InChIKey is MTDULWXVXPYYDW-RATPQQDJSA-N. The full InChI is InChI=1S/C26H44N4O10S/c1-14(2)10-19(22(32)28-20(23(33)41(36,37)38)11-15-8-9-27-21(15)31)29-24(34)39-18-12-16-6-7-17(13-18)30(16)25(35)40-26(3,4)5/h14-20,23,33H,6-13H2,1-5H3,(H,27,31)(H,28,32)(H,29,34)(H,36,37,38)/t15-,16-,17+,18?,19-,20-,23?/m0/s1.

What are the key properties of (2S)-1-hydroxy-2-[[(2S)-4-methyl-2-[[(1S,5R)-8-[(2-methylpropan-2-yl)oxycarbonyl]-8-azabicyclo[3.2.1]octan-3-yl]oxycarbonylamino]pentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid?

(2S)-1-hydroxy-2-[[(2S)-4-methyl-2-[[(1S,5R)-8-[(2-methylpropan-2-yl)oxycarbonyl]-8-azabicyclo[3.2.1]octan-3-yl]oxycarbonylamino]pentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid has a molecular weight of 604.72 g/mol, XLogP of 1.27, 10 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-hydroxy-2-[[(2S)-4-methyl-2-[[(1S,5R)-8-[(2-methylpropan-2-yl)oxycarbonyl]-8-azabicyclo[3.2.1]octan-3-yl]oxycarbonylamino]pentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid is sourced from PubChem (CID 175761820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).