(2S,3R)-3-cyclopropyl-3-[3-[4-(5-fluoro-2-methoxy-4-pyridinyl)-3-[[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]-propan-2-ylamino]methyl]benzoyl]oxyphenyl]-2-methylpropanoic acid

C36H45FN2O10 — CID 155342429

IUPAC(2S,3R)-3-cyclopropyl-3-[3-[4-(5-fluoro-2-methoxy-4-pyridinyl)-3-[[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]-propan-2-ylamino]methyl]benzoyl]oxyphenyl]-2-methylpropanoic acid
SMILESCOc1cc(-c2ccc(C(=O)Oc3cccc(C(C4CC4)[C@H](C)C(=O)O)c3)cc2CN(C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C(C)C)c(F)cn1
InChIInChI=1S/C36H45FN2O10/c1-19(2)39(17-29(41)33(43)34(44)30(42)18-40)16-24-12-23(10-11-26(24)27-14-31(48-4)38-15-28(27)37)36(47)49-25-7-5-6-22(13-25)32(21-8-9-21)20(3)35(45)46/h5-7,10-15,19-21,29-30,32-34,40-44H,8-9,16-18H2,1-4H3,(H,45,46)/t20-,29-,30+,32?,33+,34+/m0/s1
InChIKeyAUEDWLVUMPJJQE-VWENJOGISA-N
MW684.76 g/mol
LogP2.98
Rot. Bonds17

About (2S,3R)-3-cyclopropyl-3-[3-[4-(5-fluoro-2-methoxy-4-pyridinyl)-3-[[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]-propan-2-ylamino]methyl]benzoyl]oxyphenyl]-2-methylpropanoic acid

(2S,3R)-3-cyclopropyl-3-[3-[4-(5-fluoro-2-methoxy-4-pyridinyl)-3-[[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]-propan-2-ylamino]methyl]benzoyl]oxyphenyl]-2-methylpropanoic acid (PubChem CID 155342429) has the molecular formula C36H45FN2O10 and a molecular weight of 684.76 g/mol. Its IUPAC name is (2S,3R)-3-cyclopropyl-3-[3-[4-(5-fluoro-2-methoxy-4-pyridinyl)-3-[[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]-propan-2-ylamino]methyl]benzoyl]oxyphenyl]-2-methylpropanoic acid.

Molecular Properties

Compound Name(2S,3R)-3-cyclopropyl-3-[3-[4-(5-fluoro-2-methoxy-4-pyridinyl)-3-[[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]-propan-2-ylamino]methyl]benzoyl]oxyphenyl]-2-methylpropanoic acid
PubChem CID155342429
Molecular FormulaC36H45FN2O10
Molecular Weight684.76 g/mol
Exact Mass684.31
IUPAC Name(2S,3R)-3-cyclopropyl-3-[3-[4-(5-fluoro-2-methoxy-4-pyridinyl)-3-[[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]-propan-2-ylamino]methyl]benzoyl]oxyphenyl]-2-methylpropanoic acid
SMILESCOc1cc(-c2ccc(C(=O)Oc3cccc(C(C4CC4)[C@H](C)C(=O)O)c3)cc2CN(C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C(C)C)c(F)cn1
InChIInChI=1S/C36H45FN2O10/c1-19(2)39(17-29(41)33(43)34(44)30(42)18-40)16-24-12-23(10-11-26(24)27-14-31(48-4)38-15-28(27)37)36(47)49-25-7-5-6-22(13-25)32(21-8-9-21)20(3)35(45)46/h5-7,10-15,19-21,29-30,32-34,40-44H,8-9,16-18H2,1-4H3,(H,45,46)/t20-,29-,30+,32?,33+,34+/m0/s1
InChIKeyAUEDWLVUMPJJQE-VWENJOGISA-N
XLogP2.98
TPSA190.11 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds17
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500684.76
LogP ≤ 52.98
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze (2S,3R)-3-cyclopropyl-3-[3-[4-(5-fluoro-2-methoxy-4-pyridinyl)-3-[[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]-propan-2-ylamino]methyl]benzoyl]oxyphenyl]-2-methylpropanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-cyclopropyl-3-[3-[4-(5-fluoro-2-methoxy-4-pyridinyl)-3-[[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]-propan-2-ylamino]methyl]benzoyl]oxyphenyl]-2-methylpropanoic acid?
The IUPAC name of (2S,3R)-3-cyclopropyl-3-[3-[4-(5-fluoro-2-methoxy-4-pyridinyl)-3-[[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]-propan-2-ylamino]methyl]benzoyl]oxyphenyl]-2-methylpropanoic acid (CID 155342429) is (2S,3R)-3-cyclopropyl-3-[3-[4-(5-fluoro-2-methoxy-4-pyridinyl)-3-[[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]-propan-2-ylamino]methyl]benzoyl]oxyphenyl]-2-methylpropanoic acid.
What is the SMILES notation for (2S,3R)-3-cyclopropyl-3-[3-[4-(5-fluoro-2-methoxy-4-pyridinyl)-3-[[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]-propan-2-ylamino]methyl]benzoyl]oxyphenyl]-2-methylpropanoic acid?
The canonical SMILES for (2S,3R)-3-cyclopropyl-3-[3-[4-(5-fluoro-2-methoxy-4-pyridinyl)-3-[[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]-propan-2-ylamino]methyl]benzoyl]oxyphenyl]-2-methylpropanoic acid is COc1cc(-c2ccc(C(=O)Oc3cccc(C(C4CC4)[C@H](C)C(=O)O)c3)cc2CN(C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C(C)C)c(F)cn1.
What is the InChIKey of (2S,3R)-3-cyclopropyl-3-[3-[4-(5-fluoro-2-methoxy-4-pyridinyl)-3-[[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]-propan-2-ylamino]methyl]benzoyl]oxyphenyl]-2-methylpropanoic acid?
The InChIKey is AUEDWLVUMPJJQE-VWENJOGISA-N. The full InChI is InChI=1S/C36H45FN2O10/c1-19(2)39(17-29(41)33(43)34(44)30(42)18-40)16-24-12-23(10-11-26(24)27-14-31(48-4)38-15-28(27)37)36(47)49-25-7-5-6-22(13-25)32(21-8-9-21)20(3)35(45)46/h5-7,10-15,19-21,29-30,32-34,40-44H,8-9,16-18H2,1-4H3,(H,45,46)/t20-,29-,30+,32?,33+,34+/m0/s1.
What are the key properties of (2S,3R)-3-cyclopropyl-3-[3-[4-(5-fluoro-2-methoxy-4-pyridinyl)-3-[[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]-propan-2-ylamino]methyl]benzoyl]oxyphenyl]-2-methylpropanoic acid?
(2S,3R)-3-cyclopropyl-3-[3-[4-(5-fluoro-2-methoxy-4-pyridinyl)-3-[[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]-propan-2-ylamino]methyl]benzoyl]oxyphenyl]-2-methylpropanoic acid has a molecular weight of 684.76 g/mol, XLogP of 2.98, 17 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-cyclopropyl-3-[3-[4-(5-fluoro-2-methoxy-4-pyridinyl)-3-[[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]-propan-2-ylamino]methyl]benzoyl]oxyphenyl]-2-methylpropanoic acid is sourced from PubChem (CID 155342429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).