[(1S,3R,4S)-3-amino-4-hydroxycyclopentyl]-[(2R)-2-[(1R)-1-[3-fluoro-2-(3-methylphenyl)phenyl]-1-hydroxy-5-methoxypentyl]morpholin-4-yl]methanone;(E)-but-2-enedioic acid

C33H43FN2O9 — CID 56659277

IUPAC[(1S,3R,4S)-3-amino-4-hydroxycyclopentyl]-[(2R)-2-[(1R)-1-[3-fluoro-2-(3-methylphenyl)phenyl]-1-hydroxy-5-methoxypentyl]morpholin-4-yl]methanone;(E)-but-2-enedioic acid
SMILESCOCCCC[C@@](O)(c1cccc(F)c1-c1cccc(C)c1)[C@H]1CN(C(=O)[C@H]2C[C@@H](N)[C@@H](O)C2)CCO1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C29H39FN2O5.C4H4O4/c1-19-7-5-8-20(15-19)27-22(9-6-10-23(27)30)29(35,11-3-4-13-36-2)26-18-32(12-14-37-26)28(34)21-16-24(31)25(33)17-21;5-3(6)1-2-4(7)8/h5-10,15,21,24-26,33,35H,3-4,11-14,16-18,31H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+/t21-,24+,25-,26+,29+;/m0./s1
InChIKeyVYFQTUREBOLCIC-RKMWATTQSA-N
MW630.71 g/mol
LogP2.84
Rot. Bonds11

About [(1S,3R,4S)-3-amino-4-hydroxycyclopentyl]-[(2R)-2-[(1R)-1-[3-fluoro-2-(3-methylphenyl)phenyl]-1-hydroxy-5-methoxypentyl]morpholin-4-yl]methanone;(E)-but-2-enedioic acid

[(1S,3R,4S)-3-amino-4-hydroxycyclopentyl]-[(2R)-2-[(1R)-1-[3-fluoro-2-(3-methylphenyl)phenyl]-1-hydroxy-5-methoxypentyl]morpholin-4-yl]methanone;(E)-but-2-enedioic acid (PubChem CID 56659277) has the molecular formula C33H43FN2O9 and a molecular weight of 630.71 g/mol. Its IUPAC name is [(1S,3R,4S)-3-amino-4-hydroxycyclopentyl]-[(2R)-2-[(1R)-1-[3-fluoro-2-(3-methylphenyl)phenyl]-1-hydroxy-5-methoxypentyl]morpholin-4-yl]methanone;(E)-but-2-enedioic acid.

Molecular Properties

Compound Name[(1S,3R,4S)-3-amino-4-hydroxycyclopentyl]-[(2R)-2-[(1R)-1-[3-fluoro-2-(3-methylphenyl)phenyl]-1-hydroxy-5-methoxypentyl]morpholin-4-yl]methanone;(E)-but-2-enedioic acid
PubChem CID56659277
Molecular FormulaC33H43FN2O9
Molecular Weight630.71 g/mol
Exact Mass630.30
IUPAC Name[(1S,3R,4S)-3-amino-4-hydroxycyclopentyl]-[(2R)-2-[(1R)-1-[3-fluoro-2-(3-methylphenyl)phenyl]-1-hydroxy-5-methoxypentyl]morpholin-4-yl]methanone;(E)-but-2-enedioic acid
SMILESCOCCCC[C@@](O)(c1cccc(F)c1-c1cccc(C)c1)[C@H]1CN(C(=O)[C@H]2C[C@@H](N)[C@@H](O)C2)CCO1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C29H39FN2O5.C4H4O4/c1-19-7-5-8-20(15-19)27-22(9-6-10-23(27)30)29(35,11-3-4-13-36-2)26-18-32(12-14-37-26)28(34)21-16-24(31)25(33)17-21;5-3(6)1-2-4(7)8/h5-10,15,21,24-26,33,35H,3-4,11-14,16-18,31H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+/t21-,24+,25-,26+,29+;/m0./s1
InChIKeyVYFQTUREBOLCIC-RKMWATTQSA-N
XLogP2.84
TPSA179.85 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500630.71
LogP ≤ 52.84
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(1S,3R,4S)-3-amino-4-hydroxycyclopentyl]-[(2R)-2-[(1R)-1-[3-fluoro-2-(3-methylphenyl)phenyl]-1-hydroxy-5-methoxypentyl]morpholin-4-yl]methanone;(E)-but-2-enedioic acid with MolForge

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Related Compounds

[(1S,3R,4S)-3-amino-4-hydroxycyclopentyl]-[2-[(1R)-1-[3-fluoro-2-[3-(trifluoromethyl)phenyl]phenyl]-1-hydroxy-5-methoxypentyl]morpholin-4-yl]methanone
CID 68990384
[(1S,3R,4S)-3-amino-4-hydroxycyclopentyl]-[2-[(1R)-1-[2-(3-cyclopropylphenyl)-3-fluorophenyl]-1-hydroxy-5-methoxypentyl]morpholin-4-yl]methanone
CID 68991840
(3-amino-4-hydroxycyclopentyl)-[2-[1-[2-(3-ethylphenyl)-3-fluorophenyl]-1-hydroxy-5-methoxypentyl]morpholin-4-yl]methanone
CID 68992909
[(3R,4S)-3-amino-4-hydroxycyclopentyl]-[(2R)-2-[(1R)-1-[3-fluoro-2-(3-methoxy-5-methylphenyl)phenyl]-1-hydroxy-5-methoxypentyl]morpholin-4-yl]methanone
CID 25057973
[(3R,4S)-3-amino-4-hydroxycyclopentyl]-[(2R)-2-[(1R)-1-[3-fluoro-2-(4-fluoro-3-methylphenyl)phenyl]-1-hydroxy-5-methoxypentyl]morpholin-4-yl]methanone
CID 25057705
[(1S,3R,4S)-3-amino-4-hydroxycyclopentyl]-[(2R)-2-[(1S)-1-[3-fluoro-6-methoxy-2-(3-methylphenyl)phenyl]-1-hydroxy-5-methoxypentyl]morpholin-4-yl]methanone
CID 68992217
[(1S,3R,4S)-3-amino-4-hydroxycyclopentyl]-[2-[(1R)-1-hydroxy-5-methoxy-1-[2-(2-methylphenoxy)phenyl]pentyl]morpholin-4-yl]methanone
CID 68994117
[(1S,3R,4S)-3-amino-4-hydroxycyclopentyl]-[(2R)-2-[(1R)-1-[3-chloro-2-(3-ethylphenyl)phenyl]-1-hydroxyhept-6-enyl]morpholin-4-yl]methanone
CID 59332999
1-[3-fluoro-2-(3-methylphenyl)phenyl]-5-methoxy-1-morpholin-2-ylpentan-1-ol
CID 69171937
[4-(aminomethyl)phenyl]-[(2R)-2-[(1R)-1-[3-fluoro-2-(3-methoxy-5-methylphenyl)phenyl]-1-hydroxy-5-methoxypentyl]morpholin-4-yl]methanone
CID 25095044
[(1S,3R,4S)-3-amino-4-hydroxycyclopentyl]-[(3R)-3-[(1S)-1-[3-chloro-2-(3-chlorophenyl)phenyl]-1-hydroxy-5-methoxypentyl]piperidin-1-yl]methanone
CID 56659182
(2R)-2-[(1R)-1-[3-fluoro-2-(4-fluoro-3-methylphenyl)phenyl]-1-hydroxy-5-methoxypentyl]morpholine-4-carbaldehyde
CID 87647581

Frequently Asked Questions

What is the IUPAC name of [(1S,3R,4S)-3-amino-4-hydroxycyclopentyl]-[(2R)-2-[(1R)-1-[3-fluoro-2-(3-methylphenyl)phenyl]-1-hydroxy-5-methoxypentyl]morpholin-4-yl]methanone;(E)-but-2-enedioic acid?
The IUPAC name of [(1S,3R,4S)-3-amino-4-hydroxycyclopentyl]-[(2R)-2-[(1R)-1-[3-fluoro-2-(3-methylphenyl)phenyl]-1-hydroxy-5-methoxypentyl]morpholin-4-yl]methanone;(E)-but-2-enedioic acid (CID 56659277) is [(1S,3R,4S)-3-amino-4-hydroxycyclopentyl]-[(2R)-2-[(1R)-1-[3-fluoro-2-(3-methylphenyl)phenyl]-1-hydroxy-5-methoxypentyl]morpholin-4-yl]methanone;(E)-but-2-enedioic acid.
What is the SMILES notation for [(1S,3R,4S)-3-amino-4-hydroxycyclopentyl]-[(2R)-2-[(1R)-1-[3-fluoro-2-(3-methylphenyl)phenyl]-1-hydroxy-5-methoxypentyl]morpholin-4-yl]methanone;(E)-but-2-enedioic acid?
The canonical SMILES for [(1S,3R,4S)-3-amino-4-hydroxycyclopentyl]-[(2R)-2-[(1R)-1-[3-fluoro-2-(3-methylphenyl)phenyl]-1-hydroxy-5-methoxypentyl]morpholin-4-yl]methanone;(E)-but-2-enedioic acid is COCCCC[C@@](O)(c1cccc(F)c1-c1cccc(C)c1)[C@H]1CN(C(=O)[C@H]2C[C@@H](N)[C@@H](O)C2)CCO1.O=C(O)/C=C/C(=O)O.
What is the InChIKey of [(1S,3R,4S)-3-amino-4-hydroxycyclopentyl]-[(2R)-2-[(1R)-1-[3-fluoro-2-(3-methylphenyl)phenyl]-1-hydroxy-5-methoxypentyl]morpholin-4-yl]methanone;(E)-but-2-enedioic acid?
The InChIKey is VYFQTUREBOLCIC-RKMWATTQSA-N. The full InChI is InChI=1S/C29H39FN2O5.C4H4O4/c1-19-7-5-8-20(15-19)27-22(9-6-10-23(27)30)29(35,11-3-4-13-36-2)26-18-32(12-14-37-26)28(34)21-16-24(31)25(33)17-21;5-3(6)1-2-4(7)8/h5-10,15,21,24-26,33,35H,3-4,11-14,16-18,31H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+/t21-,24+,25-,26+,29+;/m0./s1.
What are the key properties of [(1S,3R,4S)-3-amino-4-hydroxycyclopentyl]-[(2R)-2-[(1R)-1-[3-fluoro-2-(3-methylphenyl)phenyl]-1-hydroxy-5-methoxypentyl]morpholin-4-yl]methanone;(E)-but-2-enedioic acid?
[(1S,3R,4S)-3-amino-4-hydroxycyclopentyl]-[(2R)-2-[(1R)-1-[3-fluoro-2-(3-methylphenyl)phenyl]-1-hydroxy-5-methoxypentyl]morpholin-4-yl]methanone;(E)-but-2-enedioic acid has a molecular weight of 630.71 g/mol, XLogP of 2.84, 11 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3R,4S)-3-amino-4-hydroxycyclopentyl]-[(2R)-2-[(1R)-1-[3-fluoro-2-(3-methylphenyl)phenyl]-1-hydroxy-5-methoxypentyl]morpholin-4-yl]methanone;(E)-but-2-enedioic acid is sourced from PubChem (CID 56659277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).