(E,3R,5S)-7-[3-(4-fluorophenyl)-5-[[[[(2S)-1-hydroxy-1-propan-2-yloxypropan-2-yl]amino]-phenoxyphosphoryl]methoxy]-1-propan-2-yl-2,3-dihydroindol-2-yl]-3,5-dihydroxyhept-6-enoic acid

C37H48FN2O9P — CID 71012965

IUPAC(E,3R,5S)-7-[3-(4-fluorophenyl)-5-[[[[(2S)-1-hydroxy-1-propan-2-yloxypropan-2-yl]amino]-phenoxyphosphoryl]methoxy]-1-propan-2-yl-2,3-dihydroindol-2-yl]-3,5-dihydroxyhept-6-enoic acid
SMILESCC(C)OC(O)[C@H](C)NP(=O)(COc1ccc2c(c1)C(c1ccc(F)cc1)C(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)N2C(C)C)Oc1ccccc1
InChIInChI=1S/C37H48FN2O9P/c1-23(2)40-33-18-16-31(47-22-50(46,49-30-9-7-6-8-10-30)39-25(5)37(45)48-24(3)4)21-32(33)36(26-11-13-27(38)14-12-26)34(40)17-15-28(41)19-29(42)20-35(43)44/h6-18,21,23-25,28-29,34,36-37,41-42,45H,19-20,22H2,1-5H3,(H,39,46)(H,43,44)/b17-15+/t25-,28+,29+,34?,36?,37?,50?/m0/s1
InChIKeyMTMXAJRYMCNSEE-HRUBLIPESA-N
MW714.77 g/mol
LogP6.03
Rot. Bonds18

About (E,3R,5S)-7-[3-(4-fluorophenyl)-5-[[[[(2S)-1-hydroxy-1-propan-2-yloxypropan-2-yl]amino]-phenoxyphosphoryl]methoxy]-1-propan-2-yl-2,3-dihydroindol-2-yl]-3,5-dihydroxyhept-6-enoic acid

(E,3R,5S)-7-[3-(4-fluorophenyl)-5-[[[[(2S)-1-hydroxy-1-propan-2-yloxypropan-2-yl]amino]-phenoxyphosphoryl]methoxy]-1-propan-2-yl-2,3-dihydroindol-2-yl]-3,5-dihydroxyhept-6-enoic acid (PubChem CID 71012965) has the molecular formula C37H48FN2O9P and a molecular weight of 714.77 g/mol. Its IUPAC name is (E,3R,5S)-7-[3-(4-fluorophenyl)-5-[[[[(2S)-1-hydroxy-1-propan-2-yloxypropan-2-yl]amino]-phenoxyphosphoryl]methoxy]-1-propan-2-yl-2,3-dihydroindol-2-yl]-3,5-dihydroxyhept-6-enoic acid.

Molecular Properties

Compound Name(E,3R,5S)-7-[3-(4-fluorophenyl)-5-[[[[(2S)-1-hydroxy-1-propan-2-yloxypropan-2-yl]amino]-phenoxyphosphoryl]methoxy]-1-propan-2-yl-2,3-dihydroindol-2-yl]-3,5-dihydroxyhept-6-enoic acid
PubChem CID71012965
Molecular FormulaC37H48FN2O9P
Molecular Weight714.77 g/mol
Exact Mass714.31
IUPAC Name(E,3R,5S)-7-[3-(4-fluorophenyl)-5-[[[[(2S)-1-hydroxy-1-propan-2-yloxypropan-2-yl]amino]-phenoxyphosphoryl]methoxy]-1-propan-2-yl-2,3-dihydroindol-2-yl]-3,5-dihydroxyhept-6-enoic acid
SMILESCC(C)OC(O)[C@H](C)NP(=O)(COc1ccc2c(c1)C(c1ccc(F)cc1)C(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)N2C(C)C)Oc1ccccc1
InChIInChI=1S/C37H48FN2O9P/c1-23(2)40-33-18-16-31(47-22-50(46,49-30-9-7-6-8-10-30)39-25(5)37(45)48-24(3)4)21-32(33)36(26-11-13-27(38)14-12-26)34(40)17-15-28(41)19-29(42)20-35(43)44/h6-18,21,23-25,28-29,34,36-37,41-42,45H,19-20,22H2,1-5H3,(H,39,46)(H,43,44)/b17-15+/t25-,28+,29+,34?,36?,37?,50?/m0/s1
InChIKeyMTMXAJRYMCNSEE-HRUBLIPESA-N
XLogP6.03
TPSA158.02 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500714.77
LogP ≤ 56.03
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E,3R,5S)-7-[3-(4-fluorophenyl)-5-[[[[(2S)-1-hydroxy-1-propan-2-yloxypropan-2-yl]amino]-phenoxyphosphoryl]methoxy]-1-propan-2-yl-2,3-dihydroindol-2-yl]-3,5-dihydroxyhept-6-enoic acid?
The IUPAC name of (E,3R,5S)-7-[3-(4-fluorophenyl)-5-[[[[(2S)-1-hydroxy-1-propan-2-yloxypropan-2-yl]amino]-phenoxyphosphoryl]methoxy]-1-propan-2-yl-2,3-dihydroindol-2-yl]-3,5-dihydroxyhept-6-enoic acid (CID 71012965) is (E,3R,5S)-7-[3-(4-fluorophenyl)-5-[[[[(2S)-1-hydroxy-1-propan-2-yloxypropan-2-yl]amino]-phenoxyphosphoryl]methoxy]-1-propan-2-yl-2,3-dihydroindol-2-yl]-3,5-dihydroxyhept-6-enoic acid.
What is the SMILES notation for (E,3R,5S)-7-[3-(4-fluorophenyl)-5-[[[[(2S)-1-hydroxy-1-propan-2-yloxypropan-2-yl]amino]-phenoxyphosphoryl]methoxy]-1-propan-2-yl-2,3-dihydroindol-2-yl]-3,5-dihydroxyhept-6-enoic acid?
The canonical SMILES for (E,3R,5S)-7-[3-(4-fluorophenyl)-5-[[[[(2S)-1-hydroxy-1-propan-2-yloxypropan-2-yl]amino]-phenoxyphosphoryl]methoxy]-1-propan-2-yl-2,3-dihydroindol-2-yl]-3,5-dihydroxyhept-6-enoic acid is CC(C)OC(O)[C@H](C)NP(=O)(COc1ccc2c(c1)C(c1ccc(F)cc1)C(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)N2C(C)C)Oc1ccccc1.
What is the InChIKey of (E,3R,5S)-7-[3-(4-fluorophenyl)-5-[[[[(2S)-1-hydroxy-1-propan-2-yloxypropan-2-yl]amino]-phenoxyphosphoryl]methoxy]-1-propan-2-yl-2,3-dihydroindol-2-yl]-3,5-dihydroxyhept-6-enoic acid?
The InChIKey is MTMXAJRYMCNSEE-HRUBLIPESA-N. The full InChI is InChI=1S/C37H48FN2O9P/c1-23(2)40-33-18-16-31(47-22-50(46,49-30-9-7-6-8-10-30)39-25(5)37(45)48-24(3)4)21-32(33)36(26-11-13-27(38)14-12-26)34(40)17-15-28(41)19-29(42)20-35(43)44/h6-18,21,23-25,28-29,34,36-37,41-42,45H,19-20,22H2,1-5H3,(H,39,46)(H,43,44)/b17-15+/t25-,28+,29+,34?,36?,37?,50?/m0/s1.
What are the key properties of (E,3R,5S)-7-[3-(4-fluorophenyl)-5-[[[[(2S)-1-hydroxy-1-propan-2-yloxypropan-2-yl]amino]-phenoxyphosphoryl]methoxy]-1-propan-2-yl-2,3-dihydroindol-2-yl]-3,5-dihydroxyhept-6-enoic acid?
(E,3R,5S)-7-[3-(4-fluorophenyl)-5-[[[[(2S)-1-hydroxy-1-propan-2-yloxypropan-2-yl]amino]-phenoxyphosphoryl]methoxy]-1-propan-2-yl-2,3-dihydroindol-2-yl]-3,5-dihydroxyhept-6-enoic acid has a molecular weight of 714.77 g/mol, XLogP of 6.03, 18 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (E,3R,5S)-7-[3-(4-fluorophenyl)-5-[[[[(2S)-1-hydroxy-1-propan-2-yloxypropan-2-yl]amino]-phenoxyphosphoryl]methoxy]-1-propan-2-yl-2,3-dihydroindol-2-yl]-3,5-dihydroxyhept-6-enoic acid is sourced from PubChem (CID 71012965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).