(2S)-2-[[(2S)-2-[[(1S,5R)-3-bicyclo[3.3.1]non-6-enyl]methoxycarbonylamino]-4-methylpentanoyl]amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonate

C24H38N3O8S- — CID 172643530

About (2S)-2-[[(2S)-2-[[(1S,5R)-3-bicyclo[3.3.1]non-6-enyl]methoxycarbonylamino]-4-methylpentanoyl]amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonate

(2S)-2-[[(2S)-2-[[(1S,5R)-3-bicyclo[3.3.1]non-6-enyl]methoxycarbonylamino]-4-methylpentanoyl]amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonate (PubChem CID 172643530) has the molecular formula C24H38N3O8S- and a molecular weight of 528.65 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(1S,5R)-3-bicyclo[3.3.1]non-6-enyl]methoxycarbonylamino]-4-methylpentanoyl]amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonate.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-[[(1S,5R)-3-bicyclo[3.3.1]non-6-enyl]methoxycarbonylamino]-4-methylpentanoyl]amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonate
• PubChem CID: 172643530
• Molecular Formula: C24H38N3O8S-
• Molecular Weight: 528.65 g/mol
• Exact Mass: 528.24
• IUPAC Name: (2S)-2-[[(2S)-2-[[(1S,5R)-3-bicyclo[3.3.1]non-6-enyl]methoxycarbonylamino]-4-methylpentanoyl]amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonate
• SMILES: CC(C)C[C@H](NC(=O)OCC1C[C@@H]2C=CC[C@H](C1)C2)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(O)S(=O)(=O)[O-]
• InChI: InChI=1S/C24H39N3O8S/c1-14(2)8-19(27-24(31)35-13-17-10-15-4-3-5-16(9-15)11-17)22(29)26-20(23(30)36(32,33)34)12-18-6-7-25-21(18)28/h3-4,14-20,23,30H,5-13H2,1-2H3,(H,25,28)(H,26,29)(H,27,31)(H,32,33,34)/p-1/t15-,16+,17?,18+,19+,20+,23?/m1/s1
• InChIKey: ZIWRGXZFSGDQST-OMIHHHPWSA-M
• XLogP: 0.99
• TPSA: 173.96 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.65
LogP ≤ 5	0.99
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[(1S,5R)-3-bicyclo[3.3.1]non-6-enyl]methoxycarbonylamino]-4-methylpentanoyl]amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonate?

The IUPAC name of (2S)-2-[[(2S)-2-[[(1S,5R)-3-bicyclo[3.3.1]non-6-enyl]methoxycarbonylamino]-4-methylpentanoyl]amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonate (CID 172643530) is (2S)-2-[[(2S)-2-[[(1S,5R)-3-bicyclo[3.3.1]non-6-enyl]methoxycarbonylamino]-4-methylpentanoyl]amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonate.

What is the SMILES notation for (2S)-2-[[(2S)-2-[[(1S,5R)-3-bicyclo[3.3.1]non-6-enyl]methoxycarbonylamino]-4-methylpentanoyl]amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonate?

The canonical SMILES for (2S)-2-[[(2S)-2-[[(1S,5R)-3-bicyclo[3.3.1]non-6-enyl]methoxycarbonylamino]-4-methylpentanoyl]amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonate is CC(C)C[C@H](NC(=O)OCC1C[C@@H]2C=CC[C@H](C1)C2)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(O)S(=O)(=O)[O-].

What is the InChIKey of (2S)-2-[[(2S)-2-[[(1S,5R)-3-bicyclo[3.3.1]non-6-enyl]methoxycarbonylamino]-4-methylpentanoyl]amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonate?

The InChIKey is ZIWRGXZFSGDQST-OMIHHHPWSA-M. The full InChI is InChI=1S/C24H39N3O8S/c1-14(2)8-19(27-24(31)35-13-17-10-15-4-3-5-16(9-15)11-17)22(29)26-20(23(30)36(32,33)34)12-18-6-7-25-21(18)28/h3-4,14-20,23,30H,5-13H2,1-2H3,(H,25,28)(H,26,29)(H,27,31)(H,32,33,34)/p-1/t15-,16+,17?,18+,19+,20+,23?/m1/s1.

What are the key properties of (2S)-2-[[(2S)-2-[[(1S,5R)-3-bicyclo[3.3.1]non-6-enyl]methoxycarbonylamino]-4-methylpentanoyl]amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonate?

(2S)-2-[[(2S)-2-[[(1S,5R)-3-bicyclo[3.3.1]non-6-enyl]methoxycarbonylamino]-4-methylpentanoyl]amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonate has a molecular weight of 528.65 g/mol, XLogP of 0.99, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-2-[[(1S,5R)-3-bicyclo[3.3.1]non-6-enyl]methoxycarbonylamino]-4-methylpentanoyl]amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonate is sourced from PubChem (CID 172643530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).