N-[(2R)-1-[4-(3-aminopropoxy)phenyl]-1-hydroxy-3-[(3R)-3-phosphanylpyrrolidin-1-yl]propan-2-yl]-6-cyclobutyloxyhexanamide

C26H44N3O4P — CID 143934712

IUPACN-[(2R)-1-[4-(3-aminopropoxy)phenyl]-1-hydroxy-3-[(3R)-3-phosphanylpyrrolidin-1-yl]propan-2-yl]-6-cyclobutyloxyhexanamide
SMILESNCCCOc1ccc(C(O)[C@@H](CN2CC[C@@H](P)C2)NC(=O)CCCCCOC2CCC2)cc1
InChIInChI=1S/C26H44N3O4P/c27-14-5-17-33-22-11-9-20(10-12-22)26(31)24(19-29-15-13-23(34)18-29)28-25(30)8-2-1-3-16-32-21-6-4-7-21/h9-12,21,23-24,26,31H,1-8,13-19,27,34H2,(H,28,30)/t23-,24-,26?/m1/s1
InChIKeyZISWYEPEUZKZEL-LBHOTPKDSA-N
MW493.63 g/mol
LogP3.01
Rot. Bonds16

About N-[(2R)-1-[4-(3-aminopropoxy)phenyl]-1-hydroxy-3-[(3R)-3-phosphanylpyrrolidin-1-yl]propan-2-yl]-6-cyclobutyloxyhexanamide

N-[(2R)-1-[4-(3-aminopropoxy)phenyl]-1-hydroxy-3-[(3R)-3-phosphanylpyrrolidin-1-yl]propan-2-yl]-6-cyclobutyloxyhexanamide (PubChem CID 143934712) has the molecular formula C26H44N3O4P and a molecular weight of 493.63 g/mol. Its IUPAC name is N-[(2R)-1-[4-(3-aminopropoxy)phenyl]-1-hydroxy-3-[(3R)-3-phosphanylpyrrolidin-1-yl]propan-2-yl]-6-cyclobutyloxyhexanamide.

Molecular Properties

Compound NameN-[(2R)-1-[4-(3-aminopropoxy)phenyl]-1-hydroxy-3-[(3R)-3-phosphanylpyrrolidin-1-yl]propan-2-yl]-6-cyclobutyloxyhexanamide
PubChem CID143934712
Molecular FormulaC26H44N3O4P
Molecular Weight493.63 g/mol
Exact Mass493.31
IUPAC NameN-[(2R)-1-[4-(3-aminopropoxy)phenyl]-1-hydroxy-3-[(3R)-3-phosphanylpyrrolidin-1-yl]propan-2-yl]-6-cyclobutyloxyhexanamide
SMILESNCCCOc1ccc(C(O)[C@@H](CN2CC[C@@H](P)C2)NC(=O)CCCCCOC2CCC2)cc1
InChIInChI=1S/C26H44N3O4P/c27-14-5-17-33-22-11-9-20(10-12-22)26(31)24(19-29-15-13-23(34)18-29)28-25(30)8-2-1-3-16-32-21-6-4-7-21/h9-12,21,23-24,26,31H,1-8,13-19,27,34H2,(H,28,30)/t23-,24-,26?/m1/s1
InChIKeyZISWYEPEUZKZEL-LBHOTPKDSA-N
XLogP3.01
TPSA97.05 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.63
LogP ≤ 53.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[(1R,2R)-1-(4-butoxyphenyl)-3-[(3R)-3-fluoropyrrolidin-1-yl]-1-hydroxypropan-2-yl]-6-cyclobutyloxyhexanamide
CID 59530657
N-[(1R,2R)-1-(4-butoxyphenyl)-1-hydroxy-3-[(3S)-3-hydroxypyrrolidin-1-yl]propan-2-yl]-6-cyclohexyl-6-oxohexanamide
CID 59531199
N-[(1R,2R)-1-(4-but-3-en-2-yloxyphenyl)-3-(3-fluoropyrrolidin-1-yl)-1-hydroxypropan-2-yl]-3-(4-chlorophenoxy)propanamide
CID 143865884
N-[(2R)-1-hydroxy-1-[4-(2-methoxyethoxy)phenyl]-3-pyrrolidin-1-ylpropan-2-yl]-6-(4-methoxyphenyl)-6-oxohexanamide
CID 90159878
N-[(1R,2R)-3-[(3R)-3-fluoropyrrolidin-1-yl]-1-hydroxy-1-(4-propan-2-yloxyphenyl)propan-2-yl]-3-(4-methoxyphenoxy)propanamide;2,2,2-trifluoroacetic acid
CID 169428108
N-[(1R,2R)-1-hydroxy-1-[4-(3-phenoxypropoxy)phenyl]-3-pyrrolidin-1-ylpropan-2-yl]-6-(4-methoxyphenyl)-6-oxohexanamide
CID 59531004
N-[5-cyclohexyl-1-[4-(4-fluorobutoxy)phenyl]-1-hydroxypentan-2-yl]-3-(4-hydroxyphenoxy)propanamide
CID 91222410
N-[(2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3-fluoropyrrolidin-1-yl)-1-hydroxypropan-2-yl]octanamide
CID 58369370
N-[(1R,2R)-1-(1,3-benzodioxol-5-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-4-(4-methoxyphenoxy)butanamide
CID 71286417
N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(3R)-3-fluoropyrrolidin-1-yl]-1-hydroxypropan-2-yl]-7-(4-methoxyphenyl)-7-oxoheptanamide;molecular hydrogen
CID 157168753
N-[(1R,2R)-1-hydroxy-1-[4-[2-(2-methoxyethoxy)ethoxy]phenyl]-3-pyrrolidin-1-ylpropan-2-yl]-6-(4-methoxyphenyl)-6-oxohexanamide;2,2,2-trifluoroacetic acid
CID 169431433
N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(3S)-3-fluoropyrrolidin-1-yl]-1-hydroxypropan-2-yl]octanamide;molecular hydrogen
CID 160964534

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-[4-(3-aminopropoxy)phenyl]-1-hydroxy-3-[(3R)-3-phosphanylpyrrolidin-1-yl]propan-2-yl]-6-cyclobutyloxyhexanamide?
The IUPAC name of N-[(2R)-1-[4-(3-aminopropoxy)phenyl]-1-hydroxy-3-[(3R)-3-phosphanylpyrrolidin-1-yl]propan-2-yl]-6-cyclobutyloxyhexanamide (CID 143934712) is N-[(2R)-1-[4-(3-aminopropoxy)phenyl]-1-hydroxy-3-[(3R)-3-phosphanylpyrrolidin-1-yl]propan-2-yl]-6-cyclobutyloxyhexanamide.
What is the SMILES notation for N-[(2R)-1-[4-(3-aminopropoxy)phenyl]-1-hydroxy-3-[(3R)-3-phosphanylpyrrolidin-1-yl]propan-2-yl]-6-cyclobutyloxyhexanamide?
The canonical SMILES for N-[(2R)-1-[4-(3-aminopropoxy)phenyl]-1-hydroxy-3-[(3R)-3-phosphanylpyrrolidin-1-yl]propan-2-yl]-6-cyclobutyloxyhexanamide is NCCCOc1ccc(C(O)[C@@H](CN2CC[C@@H](P)C2)NC(=O)CCCCCOC2CCC2)cc1.
What is the InChIKey of N-[(2R)-1-[4-(3-aminopropoxy)phenyl]-1-hydroxy-3-[(3R)-3-phosphanylpyrrolidin-1-yl]propan-2-yl]-6-cyclobutyloxyhexanamide?
The InChIKey is ZISWYEPEUZKZEL-LBHOTPKDSA-N. The full InChI is InChI=1S/C26H44N3O4P/c27-14-5-17-33-22-11-9-20(10-12-22)26(31)24(19-29-15-13-23(34)18-29)28-25(30)8-2-1-3-16-32-21-6-4-7-21/h9-12,21,23-24,26,31H,1-8,13-19,27,34H2,(H,28,30)/t23-,24-,26?/m1/s1.
What are the key properties of N-[(2R)-1-[4-(3-aminopropoxy)phenyl]-1-hydroxy-3-[(3R)-3-phosphanylpyrrolidin-1-yl]propan-2-yl]-6-cyclobutyloxyhexanamide?
N-[(2R)-1-[4-(3-aminopropoxy)phenyl]-1-hydroxy-3-[(3R)-3-phosphanylpyrrolidin-1-yl]propan-2-yl]-6-cyclobutyloxyhexanamide has a molecular weight of 493.63 g/mol, XLogP of 3.01, 16 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-1-[4-(3-aminopropoxy)phenyl]-1-hydroxy-3-[(3R)-3-phosphanylpyrrolidin-1-yl]propan-2-yl]-6-cyclobutyloxyhexanamide is sourced from PubChem (CID 143934712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).