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

C34H35ClFN3O5 — CID 71038218

IUPAC(2R,4S,5S)-5-amino-2-[(2-chlorophenyl)methyl]-N-[(3S,4S)-6-fluoro-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]-4-hydroxy-6-[4-(6-methoxy-3-pyridinyl)phenyl]hexanamide
SMILESCOc1ccc(-c2ccc(C[C@H](N)[C@@H](O)C[C@@H](Cc3ccccc3Cl)C(=O)N[C@H]3c4cc(F)ccc4OC[C@H]3O)cc2)cn1
InChIInChI=1S/C34H35ClFN3O5/c1-43-32-13-10-23(18-38-32)21-8-6-20(7-9-21)14-28(37)29(40)16-24(15-22-4-2-3-5-27(22)35)34(42)39-33-26-17-25(36)11-12-31(26)44-19-30(33)41/h2-13,17-18,24,28-30,33,40-41H,14-16,19,37H2,1H3,(H,39,42)/t24-,28+,29+,30-,33+/m1/s1
InChIKeySVJLXONGCVGJFK-DBEQSCPVSA-N
MW620.12 g/mol
LogP4.64
Rot. Bonds11

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

(2R,4S,5S)-5-amino-2-[(2-chlorophenyl)methyl]-N-[(3S,4S)-6-fluoro-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]-4-hydroxy-6-[4-(6-methoxy-3-pyridinyl)phenyl]hexanamide (PubChem CID 71038218) has the molecular formula C34H35ClFN3O5 and a molecular weight of 620.12 g/mol. Its IUPAC name is (2R,4S,5S)-5-amino-2-[(2-chlorophenyl)methyl]-N-[(3S,4S)-6-fluoro-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]-4-hydroxy-6-[4-(6-methoxy-3-pyridinyl)phenyl]hexanamide.

Molecular Properties

Compound Name(2R,4S,5S)-5-amino-2-[(2-chlorophenyl)methyl]-N-[(3S,4S)-6-fluoro-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]-4-hydroxy-6-[4-(6-methoxy-3-pyridinyl)phenyl]hexanamide
PubChem CID71038218
Molecular FormulaC34H35ClFN3O5
Molecular Weight620.12 g/mol
Exact Mass619.22
IUPAC Name(2R,4S,5S)-5-amino-2-[(2-chlorophenyl)methyl]-N-[(3S,4S)-6-fluoro-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]-4-hydroxy-6-[4-(6-methoxy-3-pyridinyl)phenyl]hexanamide
SMILESCOc1ccc(-c2ccc(C[C@H](N)[C@@H](O)C[C@@H](Cc3ccccc3Cl)C(=O)N[C@H]3c4cc(F)ccc4OC[C@H]3O)cc2)cn1
InChIInChI=1S/C34H35ClFN3O5/c1-43-32-13-10-23(18-38-32)21-8-6-20(7-9-21)14-28(37)29(40)16-24(15-22-4-2-3-5-27(22)35)34(42)39-33-26-17-25(36)11-12-31(26)44-19-30(33)41/h2-13,17-18,24,28-30,33,40-41H,14-16,19,37H2,1H3,(H,39,42)/t24-,28+,29+,30-,33+/m1/s1
InChIKeySVJLXONGCVGJFK-DBEQSCPVSA-N
XLogP4.64
TPSA126.93 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500620.12
LogP ≤ 54.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of (2R,4S,5S)-5-amino-2-[(2-chlorophenyl)methyl]-N-[(3S,4S)-6-fluoro-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]-4-hydroxy-6-[4-(6-methoxy-3-pyridinyl)phenyl]hexanamide?
The IUPAC name of (2R,4S,5S)-5-amino-2-[(2-chlorophenyl)methyl]-N-[(3S,4S)-6-fluoro-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]-4-hydroxy-6-[4-(6-methoxy-3-pyridinyl)phenyl]hexanamide (CID 71038218) is (2R,4S,5S)-5-amino-2-[(2-chlorophenyl)methyl]-N-[(3S,4S)-6-fluoro-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]-4-hydroxy-6-[4-(6-methoxy-3-pyridinyl)phenyl]hexanamide.
What is the SMILES notation for (2R,4S,5S)-5-amino-2-[(2-chlorophenyl)methyl]-N-[(3S,4S)-6-fluoro-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]-4-hydroxy-6-[4-(6-methoxy-3-pyridinyl)phenyl]hexanamide?
The canonical SMILES for (2R,4S,5S)-5-amino-2-[(2-chlorophenyl)methyl]-N-[(3S,4S)-6-fluoro-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]-4-hydroxy-6-[4-(6-methoxy-3-pyridinyl)phenyl]hexanamide is COc1ccc(-c2ccc(C[C@H](N)[C@@H](O)C[C@@H](Cc3ccccc3Cl)C(=O)N[C@H]3c4cc(F)ccc4OC[C@H]3O)cc2)cn1.
What is the InChIKey of (2R,4S,5S)-5-amino-2-[(2-chlorophenyl)methyl]-N-[(3S,4S)-6-fluoro-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]-4-hydroxy-6-[4-(6-methoxy-3-pyridinyl)phenyl]hexanamide?
The InChIKey is SVJLXONGCVGJFK-DBEQSCPVSA-N. The full InChI is InChI=1S/C34H35ClFN3O5/c1-43-32-13-10-23(18-38-32)21-8-6-20(7-9-21)14-28(37)29(40)16-24(15-22-4-2-3-5-27(22)35)34(42)39-33-26-17-25(36)11-12-31(26)44-19-30(33)41/h2-13,17-18,24,28-30,33,40-41H,14-16,19,37H2,1H3,(H,39,42)/t24-,28+,29+,30-,33+/m1/s1.
What are the key properties of (2R,4S,5S)-5-amino-2-[(2-chlorophenyl)methyl]-N-[(3S,4S)-6-fluoro-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]-4-hydroxy-6-[4-(6-methoxy-3-pyridinyl)phenyl]hexanamide?
(2R,4S,5S)-5-amino-2-[(2-chlorophenyl)methyl]-N-[(3S,4S)-6-fluoro-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]-4-hydroxy-6-[4-(6-methoxy-3-pyridinyl)phenyl]hexanamide has a molecular weight of 620.12 g/mol, XLogP of 4.64, 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-chlorophenyl)methyl]-N-[(3S,4S)-6-fluoro-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]-4-hydroxy-6-[4-(6-methoxy-3-pyridinyl)phenyl]hexanamide is sourced from PubChem (CID 71038218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).