2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[(1R,2R)-2-methoxy-1-[[(2S,4R)-4-propylpyrrolidine-2-carbonyl]amino]propyl]oxan-2-yl]sulfanylethyl 2-iodobenzoate

C26H39IN2O8S — CID 155257602

IUPAC2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[(1R,2R)-2-methoxy-1-[[(2S,4R)-4-propylpyrrolidine-2-carbonyl]amino]propyl]oxan-2-yl]sulfanylethyl 2-iodobenzoate
SMILESCCC[C@H]1CN[C@H](C(=O)N[C@@H]([C@H]2O[C@H](SCCOC(=O)c3ccccc3I)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](C)OC)C1
InChIInChI=1S/C26H39IN2O8S/c1-4-7-15-12-18(28-13-15)24(33)29-19(14(2)35-3)23-21(31)20(30)22(32)26(37-23)38-11-10-36-25(34)16-8-5-6-9-17(16)27/h5-6,8-9,14-15,18-23,26,28,30-32H,4,7,10-13H2,1-3H3,(H,29,33)/t14-,15-,18+,19-,20+,21-,22-,23-,26-/m1/s1
InChIKeyLCXJCNGRXQKJEG-FNSGAOHXSA-N
MW666.58 g/mol
LogP1.29
Rot. Bonds12

About 2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[(1R,2R)-2-methoxy-1-[[(2S,4R)-4-propylpyrrolidine-2-carbonyl]amino]propyl]oxan-2-yl]sulfanylethyl 2-iodobenzoate

2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[(1R,2R)-2-methoxy-1-[[(2S,4R)-4-propylpyrrolidine-2-carbonyl]amino]propyl]oxan-2-yl]sulfanylethyl 2-iodobenzoate (PubChem CID 155257602) has the molecular formula C26H39IN2O8S and a molecular weight of 666.58 g/mol. Its IUPAC name is 2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[(1R,2R)-2-methoxy-1-[[(2S,4R)-4-propylpyrrolidine-2-carbonyl]amino]propyl]oxan-2-yl]sulfanylethyl 2-iodobenzoate.

Molecular Properties

Compound Name2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[(1R,2R)-2-methoxy-1-[[(2S,4R)-4-propylpyrrolidine-2-carbonyl]amino]propyl]oxan-2-yl]sulfanylethyl 2-iodobenzoate
PubChem CID155257602
Molecular FormulaC26H39IN2O8S
Molecular Weight666.58 g/mol
Exact Mass666.15
IUPAC Name2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[(1R,2R)-2-methoxy-1-[[(2S,4R)-4-propylpyrrolidine-2-carbonyl]amino]propyl]oxan-2-yl]sulfanylethyl 2-iodobenzoate
SMILESCCC[C@H]1CN[C@H](C(=O)N[C@@H]([C@H]2O[C@H](SCCOC(=O)c3ccccc3I)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](C)OC)C1
InChIInChI=1S/C26H39IN2O8S/c1-4-7-15-12-18(28-13-15)24(33)29-19(14(2)35-3)23-21(31)20(30)22(32)26(37-23)38-11-10-36-25(34)16-8-5-6-9-17(16)27/h5-6,8-9,14-15,18-23,26,28,30-32H,4,7,10-13H2,1-3H3,(H,29,33)/t14-,15-,18+,19-,20+,21-,22-,23-,26-/m1/s1
InChIKeyLCXJCNGRXQKJEG-FNSGAOHXSA-N
XLogP1.29
TPSA146.58 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500666.58
LogP ≤ 51.29
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[(1R,2R)-2-methoxy-1-[[(2S,4R)-4-propylpyrrolidine-2-carbonyl]amino]propyl]oxan-2-yl]sulfanylethyl 2-iodobenzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[(1R,2R)-2-methoxy-1-[[(2S,4R)-4-propylpyrrolidine-2-carbonyl]amino]propyl]oxan-2-yl]sulfanylethyl 2-iodobenzoate?
The IUPAC name of 2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[(1R,2R)-2-methoxy-1-[[(2S,4R)-4-propylpyrrolidine-2-carbonyl]amino]propyl]oxan-2-yl]sulfanylethyl 2-iodobenzoate (CID 155257602) is 2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[(1R,2R)-2-methoxy-1-[[(2S,4R)-4-propylpyrrolidine-2-carbonyl]amino]propyl]oxan-2-yl]sulfanylethyl 2-iodobenzoate.
What is the SMILES notation for 2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[(1R,2R)-2-methoxy-1-[[(2S,4R)-4-propylpyrrolidine-2-carbonyl]amino]propyl]oxan-2-yl]sulfanylethyl 2-iodobenzoate?
The canonical SMILES for 2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[(1R,2R)-2-methoxy-1-[[(2S,4R)-4-propylpyrrolidine-2-carbonyl]amino]propyl]oxan-2-yl]sulfanylethyl 2-iodobenzoate is CCC[C@H]1CN[C@H](C(=O)N[C@@H]([C@H]2O[C@H](SCCOC(=O)c3ccccc3I)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](C)OC)C1.
What is the InChIKey of 2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[(1R,2R)-2-methoxy-1-[[(2S,4R)-4-propylpyrrolidine-2-carbonyl]amino]propyl]oxan-2-yl]sulfanylethyl 2-iodobenzoate?
The InChIKey is LCXJCNGRXQKJEG-FNSGAOHXSA-N. The full InChI is InChI=1S/C26H39IN2O8S/c1-4-7-15-12-18(28-13-15)24(33)29-19(14(2)35-3)23-21(31)20(30)22(32)26(37-23)38-11-10-36-25(34)16-8-5-6-9-17(16)27/h5-6,8-9,14-15,18-23,26,28,30-32H,4,7,10-13H2,1-3H3,(H,29,33)/t14-,15-,18+,19-,20+,21-,22-,23-,26-/m1/s1.
What are the key properties of 2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[(1R,2R)-2-methoxy-1-[[(2S,4R)-4-propylpyrrolidine-2-carbonyl]amino]propyl]oxan-2-yl]sulfanylethyl 2-iodobenzoate?
2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[(1R,2R)-2-methoxy-1-[[(2S,4R)-4-propylpyrrolidine-2-carbonyl]amino]propyl]oxan-2-yl]sulfanylethyl 2-iodobenzoate has a molecular weight of 666.58 g/mol, XLogP of 1.29, 12 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[(1R,2R)-2-methoxy-1-[[(2S,4R)-4-propylpyrrolidine-2-carbonyl]amino]propyl]oxan-2-yl]sulfanylethyl 2-iodobenzoate is sourced from PubChem (CID 155257602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).