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

C27H41ClN2O8S — CID 142421254

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

2-[(2R,3R,4S,5R,6R)-6-[(1S,2S)-2-chloro-1-[[(2S,4R)-4-pentylpyrrolidine-2-carbonyl]amino]propyl]-3,4,5-trihydroxyoxan-2-yl]sulfanylethyl 2-hydroxybenzoate (PubChem CID 142421254) has the molecular formula C27H41ClN2O8S and a molecular weight of 589.15 g/mol. Its IUPAC name is 2-[(2R,3R,4S,5R,6R)-6-[(1S,2S)-2-chloro-1-[[(2S,4R)-4-pentylpyrrolidine-2-carbonyl]amino]propyl]-3,4,5-trihydroxyoxan-2-yl]sulfanylethyl 2-hydroxybenzoate.

Molecular Properties

• Compound Name: 2-[(2R,3R,4S,5R,6R)-6-[(1S,2S)-2-chloro-1-[[(2S,4R)-4-pentylpyrrolidine-2-carbonyl]amino]propyl]-3,4,5-trihydroxyoxan-2-yl]sulfanylethyl 2-hydroxybenzoate
• PubChem CID: 142421254
• Molecular Formula: C27H41ClN2O8S
• Molecular Weight: 589.15 g/mol
• Exact Mass: 588.23
• IUPAC Name: 2-[(2R,3R,4S,5R,6R)-6-[(1S,2S)-2-chloro-1-[[(2S,4R)-4-pentylpyrrolidine-2-carbonyl]amino]propyl]-3,4,5-trihydroxyoxan-2-yl]sulfanylethyl 2-hydroxybenzoate
• SMILES: CCCCC[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/C27H41ClN2O8S/c1-3-4-5-8-16-13-18(29-14-16)25(35)30-20(15(2)28)24-22(33)21(32)23(34)27(38-24)39-12-11-37-26(36)17-9-6-7-10-19(17)31/h6-7,9-10,15-16,18,20-24,27,29,31-34H,3-5,8,11-14H2,1-2H3,(H,30,35)/t15-,16+,18-,20+,21-,22+,23+,24+,27+/m0/s1
• InChIKey: ZDILRMZPBZDQBQ-FWKKSJOGSA-N
• XLogP: 1.76
• TPSA: 157.58 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.15
LogP ≤ 5	1.76
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)-2-chloro-1-[[(2S,4R)-4-pentylpyrrolidine-2-carbonyl]amino]propyl]-3,4,5-trihydroxyoxan-2-yl]sulfanylethyl 2-hydroxybenzoate?

The IUPAC name of 2-[(2R,3R,4S,5R,6R)-6-[(1S,2S)-2-chloro-1-[[(2S,4R)-4-pentylpyrrolidine-2-carbonyl]amino]propyl]-3,4,5-trihydroxyoxan-2-yl]sulfanylethyl 2-hydroxybenzoate (CID 142421254) is 2-[(2R,3R,4S,5R,6R)-6-[(1S,2S)-2-chloro-1-[[(2S,4R)-4-pentylpyrrolidine-2-carbonyl]amino]propyl]-3,4,5-trihydroxyoxan-2-yl]sulfanylethyl 2-hydroxybenzoate.

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

The canonical SMILES for 2-[(2R,3R,4S,5R,6R)-6-[(1S,2S)-2-chloro-1-[[(2S,4R)-4-pentylpyrrolidine-2-carbonyl]amino]propyl]-3,4,5-trihydroxyoxan-2-yl]sulfanylethyl 2-hydroxybenzoate is CCCCC[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)-2-chloro-1-[[(2S,4R)-4-pentylpyrrolidine-2-carbonyl]amino]propyl]-3,4,5-trihydroxyoxan-2-yl]sulfanylethyl 2-hydroxybenzoate?

The InChIKey is ZDILRMZPBZDQBQ-FWKKSJOGSA-N. The full InChI is InChI=1S/C27H41ClN2O8S/c1-3-4-5-8-16-13-18(29-14-16)25(35)30-20(15(2)28)24-22(33)21(32)23(34)27(38-24)39-12-11-37-26(36)17-9-6-7-10-19(17)31/h6-7,9-10,15-16,18,20-24,27,29,31-34H,3-5,8,11-14H2,1-2H3,(H,30,35)/t15-,16+,18-,20+,21-,22+,23+,24+,27+/m0/s1.

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

2-[(2R,3R,4S,5R,6R)-6-[(1S,2S)-2-chloro-1-[[(2S,4R)-4-pentylpyrrolidine-2-carbonyl]amino]propyl]-3,4,5-trihydroxyoxan-2-yl]sulfanylethyl 2-hydroxybenzoate has a molecular weight of 589.15 g/mol, XLogP of 1.76, 13 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)-2-chloro-1-[[(2S,4R)-4-pentylpyrrolidine-2-carbonyl]amino]propyl]-3,4,5-trihydroxyoxan-2-yl]sulfanylethyl 2-hydroxybenzoate is sourced from PubChem (CID 142421254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).