(2R,4S,5S)-5-amino-2-[(2-fluorophenyl)methyl]-4-hydroxy-N-[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]-6-[4-(6-methoxy-3-pyridinyl)phenyl]hexanamide

C34H36FN3O5 — CID 71518229

IUPAC(2R,4S,5S)-5-amino-2-[(2-fluorophenyl)methyl]-4-hydroxy-N-[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]-6-[4-(6-methoxy-3-pyridinyl)phenyl]hexanamide
SMILESCOc1ccc(-c2ccc(C[C@H](N)[C@@H](O)C[C@@H](Cc3ccccc3F)C(=O)N[C@H]3c4ccccc4OC[C@H]3O)cc2)cn1
InChIInChI=1S/C34H36FN3O5/c1-42-32-15-14-24(19-37-32)22-12-10-21(11-13-22)16-28(36)29(39)18-25(17-23-6-2-4-8-27(23)35)34(41)38-33-26-7-3-5-9-31(26)43-20-30(33)40/h2-15,19,25,28-30,33,39-40H,16-18,20,36H2,1H3,(H,38,41)/t25-,28+,29+,30-,33+/m1/s1
InChIKeyOBWYPOJHHMWLOB-JNKPGSMSSA-N
MW585.68 g/mol
LogP3.99
Rot. Bonds11

About (2R,4S,5S)-5-amino-2-[(2-fluorophenyl)methyl]-4-hydroxy-N-[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]-6-[4-(6-methoxy-3-pyridinyl)phenyl]hexanamide

(2R,4S,5S)-5-amino-2-[(2-fluorophenyl)methyl]-4-hydroxy-N-[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]-6-[4-(6-methoxy-3-pyridinyl)phenyl]hexanamide (PubChem CID 71518229) has the molecular formula C34H36FN3O5 and a molecular weight of 585.68 g/mol. Its IUPAC name is (2R,4S,5S)-5-amino-2-[(2-fluorophenyl)methyl]-4-hydroxy-N-[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]-6-[4-(6-methoxy-3-pyridinyl)phenyl]hexanamide.

Molecular Properties

Compound Name(2R,4S,5S)-5-amino-2-[(2-fluorophenyl)methyl]-4-hydroxy-N-[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]-6-[4-(6-methoxy-3-pyridinyl)phenyl]hexanamide
PubChem CID71518229
Molecular FormulaC34H36FN3O5
Molecular Weight585.68 g/mol
Exact Mass585.26
IUPAC Name(2R,4S,5S)-5-amino-2-[(2-fluorophenyl)methyl]-4-hydroxy-N-[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]-6-[4-(6-methoxy-3-pyridinyl)phenyl]hexanamide
SMILESCOc1ccc(-c2ccc(C[C@H](N)[C@@H](O)C[C@@H](Cc3ccccc3F)C(=O)N[C@H]3c4ccccc4OC[C@H]3O)cc2)cn1
InChIInChI=1S/C34H36FN3O5/c1-42-32-15-14-24(19-37-32)22-12-10-21(11-13-22)16-28(36)29(39)18-25(17-23-6-2-4-8-27(23)35)34(41)38-33-26-7-3-5-9-31(26)43-20-30(33)40/h2-15,19,25,28-30,33,39-40H,16-18,20,36H2,1H3,(H,38,41)/t25-,28+,29+,30-,33+/m1/s1
InChIKeyOBWYPOJHHMWLOB-JNKPGSMSSA-N
XLogP3.99
TPSA126.93 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500585.68
LogP ≤ 53.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2R,4S,5S)-5-amino-2-[(2-fluorophenyl)methyl]-4-hydroxy-N-[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]-6-[4-(6-methoxy-3-pyridinyl)phenyl]hexanamide?
The IUPAC name of (2R,4S,5S)-5-amino-2-[(2-fluorophenyl)methyl]-4-hydroxy-N-[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]-6-[4-(6-methoxy-3-pyridinyl)phenyl]hexanamide (CID 71518229) is (2R,4S,5S)-5-amino-2-[(2-fluorophenyl)methyl]-4-hydroxy-N-[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]-6-[4-(6-methoxy-3-pyridinyl)phenyl]hexanamide.
What is the SMILES notation for (2R,4S,5S)-5-amino-2-[(2-fluorophenyl)methyl]-4-hydroxy-N-[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]-6-[4-(6-methoxy-3-pyridinyl)phenyl]hexanamide?
The canonical SMILES for (2R,4S,5S)-5-amino-2-[(2-fluorophenyl)methyl]-4-hydroxy-N-[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]-6-[4-(6-methoxy-3-pyridinyl)phenyl]hexanamide is COc1ccc(-c2ccc(C[C@H](N)[C@@H](O)C[C@@H](Cc3ccccc3F)C(=O)N[C@H]3c4ccccc4OC[C@H]3O)cc2)cn1.
What is the InChIKey of (2R,4S,5S)-5-amino-2-[(2-fluorophenyl)methyl]-4-hydroxy-N-[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]-6-[4-(6-methoxy-3-pyridinyl)phenyl]hexanamide?
The InChIKey is OBWYPOJHHMWLOB-JNKPGSMSSA-N. The full InChI is InChI=1S/C34H36FN3O5/c1-42-32-15-14-24(19-37-32)22-12-10-21(11-13-22)16-28(36)29(39)18-25(17-23-6-2-4-8-27(23)35)34(41)38-33-26-7-3-5-9-31(26)43-20-30(33)40/h2-15,19,25,28-30,33,39-40H,16-18,20,36H2,1H3,(H,38,41)/t25-,28+,29+,30-,33+/m1/s1.
What are the key properties of (2R,4S,5S)-5-amino-2-[(2-fluorophenyl)methyl]-4-hydroxy-N-[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]-6-[4-(6-methoxy-3-pyridinyl)phenyl]hexanamide?
(2R,4S,5S)-5-amino-2-[(2-fluorophenyl)methyl]-4-hydroxy-N-[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]-6-[4-(6-methoxy-3-pyridinyl)phenyl]hexanamide has a molecular weight of 585.68 g/mol, XLogP of 3.99, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S,5S)-5-amino-2-[(2-fluorophenyl)methyl]-4-hydroxy-N-[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]-6-[4-(6-methoxy-3-pyridinyl)phenyl]hexanamide is sourced from PubChem (CID 71518229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).