2-[(2R,3R,4S,5R,6R)-6-[(1S,2S)-1-[[(2S,4R)-4-butylpyrrolidine-2-carbonyl]amino]-2-chloropropyl]-3,4,5-trihydroxyoxan-2-yl]sulfanylethyl 2-hydroxybenzoate

C26H39ClN2O8S — CID 154031799

About 2-[(2R,3R,4S,5R,6R)-6-[(1S,2S)-1-[[(2S,4R)-4-butylpyrrolidine-2-carbonyl]amino]-2-chloropropyl]-3,4,5-trihydroxyoxan-2-yl]sulfanylethyl 2-hydroxybenzoate

2-[(2R,3R,4S,5R,6R)-6-[(1S,2S)-1-[[(2S,4R)-4-butylpyrrolidine-2-carbonyl]amino]-2-chloropropyl]-3,4,5-trihydroxyoxan-2-yl]sulfanylethyl 2-hydroxybenzoate (PubChem CID 154031799) has the molecular formula C26H39ClN2O8S and a molecular weight of 575.12 g/mol. Its IUPAC name is 2-[(2R,3R,4S,5R,6R)-6-[(1S,2S)-1-[[(2S,4R)-4-butylpyrrolidine-2-carbonyl]amino]-2-chloropropyl]-3,4,5-trihydroxyoxan-2-yl]sulfanylethyl 2-hydroxybenzoate.

Molecular Properties

• Compound Name: 2-[(2R,3R,4S,5R,6R)-6-[(1S,2S)-1-[[(2S,4R)-4-butylpyrrolidine-2-carbonyl]amino]-2-chloropropyl]-3,4,5-trihydroxyoxan-2-yl]sulfanylethyl 2-hydroxybenzoate
• PubChem CID: 154031799
• Molecular Formula: C26H39ClN2O8S
• Molecular Weight: 575.12 g/mol
• Exact Mass: 574.21
• IUPAC Name: 2-[(2R,3R,4S,5R,6R)-6-[(1S,2S)-1-[[(2S,4R)-4-butylpyrrolidine-2-carbonyl]amino]-2-chloropropyl]-3,4,5-trihydroxyoxan-2-yl]sulfanylethyl 2-hydroxybenzoate
• SMILES: CCCC[C@H]1CN[C@H](C(=O)N[C@@H]([C@H]2O[C@H](SCCOC(=O)c3ccccc3O)[C@H](O)[C@@H](O)[C@H]2O)[C@H](C)Cl)C1
• InChI: InChI=1S/C26H39ClN2O8S/c1-3-4-7-15-12-17(28-13-15)24(34)29-19(14(2)27)23-21(32)20(31)22(33)26(37-23)38-11-10-36-25(35)16-8-5-6-9-18(16)30/h5-6,8-9,14-15,17,19-23,26,28,30-33H,3-4,7,10-13H2,1-2H3,(H,29,34)/t14-,15+,17-,19+,20-,21+,22+,23+,26+/m0/s1
• InChIKey: SDOZOWWJHDIQOM-VSDRAVLQSA-N
• XLogP: 1.37
• TPSA: 157.58 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.12
LogP ≤ 5	1.37
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,3R,4S,5R,6R)-6-[(1S,2S)-1-[[(2S,4R)-4-butylpyrrolidine-2-carbonyl]amino]-2-chloropropyl]-3,4,5-trihydroxyoxan-2-yl]sulfanylethyl 2-hydroxybenzoate?

The IUPAC name of 2-[(2R,3R,4S,5R,6R)-6-[(1S,2S)-1-[[(2S,4R)-4-butylpyrrolidine-2-carbonyl]amino]-2-chloropropyl]-3,4,5-trihydroxyoxan-2-yl]sulfanylethyl 2-hydroxybenzoate (CID 154031799) is 2-[(2R,3R,4S,5R,6R)-6-[(1S,2S)-1-[[(2S,4R)-4-butylpyrrolidine-2-carbonyl]amino]-2-chloropropyl]-3,4,5-trihydroxyoxan-2-yl]sulfanylethyl 2-hydroxybenzoate.

What is the SMILES notation for 2-[(2R,3R,4S,5R,6R)-6-[(1S,2S)-1-[[(2S,4R)-4-butylpyrrolidine-2-carbonyl]amino]-2-chloropropyl]-3,4,5-trihydroxyoxan-2-yl]sulfanylethyl 2-hydroxybenzoate?

The canonical SMILES for 2-[(2R,3R,4S,5R,6R)-6-[(1S,2S)-1-[[(2S,4R)-4-butylpyrrolidine-2-carbonyl]amino]-2-chloropropyl]-3,4,5-trihydroxyoxan-2-yl]sulfanylethyl 2-hydroxybenzoate is CCCC[C@H]1CN[C@H](C(=O)N[C@@H]([C@H]2O[C@H](SCCOC(=O)c3ccccc3O)[C@H](O)[C@@H](O)[C@H]2O)[C@H](C)Cl)C1.

What is the InChIKey of 2-[(2R,3R,4S,5R,6R)-6-[(1S,2S)-1-[[(2S,4R)-4-butylpyrrolidine-2-carbonyl]amino]-2-chloropropyl]-3,4,5-trihydroxyoxan-2-yl]sulfanylethyl 2-hydroxybenzoate?

The InChIKey is SDOZOWWJHDIQOM-VSDRAVLQSA-N. The full InChI is InChI=1S/C26H39ClN2O8S/c1-3-4-7-15-12-17(28-13-15)24(34)29-19(14(2)27)23-21(32)20(31)22(33)26(37-23)38-11-10-36-25(35)16-8-5-6-9-18(16)30/h5-6,8-9,14-15,17,19-23,26,28,30-33H,3-4,7,10-13H2,1-2H3,(H,29,34)/t14-,15+,17-,19+,20-,21+,22+,23+,26+/m0/s1.

What are the key properties of 2-[(2R,3R,4S,5R,6R)-6-[(1S,2S)-1-[[(2S,4R)-4-butylpyrrolidine-2-carbonyl]amino]-2-chloropropyl]-3,4,5-trihydroxyoxan-2-yl]sulfanylethyl 2-hydroxybenzoate?

2-[(2R,3R,4S,5R,6R)-6-[(1S,2S)-1-[[(2S,4R)-4-butylpyrrolidine-2-carbonyl]amino]-2-chloropropyl]-3,4,5-trihydroxyoxan-2-yl]sulfanylethyl 2-hydroxybenzoate has a molecular weight of 575.12 g/mol, XLogP of 1.37, 12 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2R,3R,4S,5R,6R)-6-[(1S,2S)-1-[[(2S,4R)-4-butylpyrrolidine-2-carbonyl]amino]-2-chloropropyl]-3,4,5-trihydroxyoxan-2-yl]sulfanylethyl 2-hydroxybenzoate is sourced from PubChem (CID 154031799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).