[(2R,3S)-4-(3,5-difluorophenyl)-2-hydroxy-3-[[(2S)-3-pentylsulfonyl-2-(pyridine-3-carbonylamino)propanoyl]amino]butyl]-[(3-ethylphenyl)methyl]azanium

C33H43F2N4O5S+ — CID 24916845

IUPAC[(2R,3S)-4-(3,5-difluorophenyl)-2-hydroxy-3-[[(2S)-3-pentylsulfonyl-2-(pyridine-3-carbonylamino)propanoyl]amino]butyl]-[(3-ethylphenyl)methyl]azanium
SMILESCCCCCS(=O)(=O)C[C@@H](NC(=O)c1cccnc1)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)C[NH2+]Cc1cccc(CC)c1
InChIInChI=1S/C33H42F2N4O5S/c1-3-5-6-13-45(43,44)22-30(39-32(41)26-11-8-12-36-20-26)33(42)38-29(17-25-15-27(34)18-28(35)16-25)31(40)21-37-19-24-10-7-9-23(4-2)14-24/h7-12,14-16,18,20,29-31,37,40H,3-6,13,17,19,21-22H2,1-2H3,(H,38,42)(H,39,41)/p+1/t29-,30+,31+/m0/s1
InChIKeyIOTPZWJUHSYLHJ-OJDZSJEKSA-O
MW645.79 g/mol
LogP2.48
Rot. Bonds18

About [(2R,3S)-4-(3,5-difluorophenyl)-2-hydroxy-3-[[(2S)-3-pentylsulfonyl-2-(pyridine-3-carbonylamino)propanoyl]amino]butyl]-[(3-ethylphenyl)methyl]azanium

[(2R,3S)-4-(3,5-difluorophenyl)-2-hydroxy-3-[[(2S)-3-pentylsulfonyl-2-(pyridine-3-carbonylamino)propanoyl]amino]butyl]-[(3-ethylphenyl)methyl]azanium (PubChem CID 24916845) has the molecular formula C33H43F2N4O5S+ and a molecular weight of 645.79 g/mol. Its IUPAC name is [(2R,3S)-4-(3,5-difluorophenyl)-2-hydroxy-3-[[(2S)-3-pentylsulfonyl-2-(pyridine-3-carbonylamino)propanoyl]amino]butyl]-[(3-ethylphenyl)methyl]azanium.

Molecular Properties

Compound Name[(2R,3S)-4-(3,5-difluorophenyl)-2-hydroxy-3-[[(2S)-3-pentylsulfonyl-2-(pyridine-3-carbonylamino)propanoyl]amino]butyl]-[(3-ethylphenyl)methyl]azanium
PubChem CID24916845
Molecular FormulaC33H43F2N4O5S+
Molecular Weight645.79 g/mol
Exact Mass645.29
IUPAC Name[(2R,3S)-4-(3,5-difluorophenyl)-2-hydroxy-3-[[(2S)-3-pentylsulfonyl-2-(pyridine-3-carbonylamino)propanoyl]amino]butyl]-[(3-ethylphenyl)methyl]azanium
SMILESCCCCCS(=O)(=O)C[C@@H](NC(=O)c1cccnc1)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)C[NH2+]Cc1cccc(CC)c1
InChIInChI=1S/C33H42F2N4O5S/c1-3-5-6-13-45(43,44)22-30(39-32(41)26-11-8-12-36-20-26)33(42)38-29(17-25-15-27(34)18-28(35)16-25)31(40)21-37-19-24-10-7-9-23(4-2)14-24/h7-12,14-16,18,20,29-31,37,40H,3-6,13,17,19,21-22H2,1-2H3,(H,38,42)(H,39,41)/p+1/t29-,30+,31+/m0/s1
InChIKeyIOTPZWJUHSYLHJ-OJDZSJEKSA-O
XLogP2.48
TPSA142.07 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500645.79
LogP ≤ 52.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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CID 10122445
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CID 10146748
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CID 10190314
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CID 46888950
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CID 24998307
CID 24998307

Frequently Asked Questions

What is the IUPAC name of [(2R,3S)-4-(3,5-difluorophenyl)-2-hydroxy-3-[[(2S)-3-pentylsulfonyl-2-(pyridine-3-carbonylamino)propanoyl]amino]butyl]-[(3-ethylphenyl)methyl]azanium?
The IUPAC name of [(2R,3S)-4-(3,5-difluorophenyl)-2-hydroxy-3-[[(2S)-3-pentylsulfonyl-2-(pyridine-3-carbonylamino)propanoyl]amino]butyl]-[(3-ethylphenyl)methyl]azanium (CID 24916845) is [(2R,3S)-4-(3,5-difluorophenyl)-2-hydroxy-3-[[(2S)-3-pentylsulfonyl-2-(pyridine-3-carbonylamino)propanoyl]amino]butyl]-[(3-ethylphenyl)methyl]azanium.
What is the SMILES notation for [(2R,3S)-4-(3,5-difluorophenyl)-2-hydroxy-3-[[(2S)-3-pentylsulfonyl-2-(pyridine-3-carbonylamino)propanoyl]amino]butyl]-[(3-ethylphenyl)methyl]azanium?
The canonical SMILES for [(2R,3S)-4-(3,5-difluorophenyl)-2-hydroxy-3-[[(2S)-3-pentylsulfonyl-2-(pyridine-3-carbonylamino)propanoyl]amino]butyl]-[(3-ethylphenyl)methyl]azanium is CCCCCS(=O)(=O)C[C@@H](NC(=O)c1cccnc1)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)C[NH2+]Cc1cccc(CC)c1.
What is the InChIKey of [(2R,3S)-4-(3,5-difluorophenyl)-2-hydroxy-3-[[(2S)-3-pentylsulfonyl-2-(pyridine-3-carbonylamino)propanoyl]amino]butyl]-[(3-ethylphenyl)methyl]azanium?
The InChIKey is IOTPZWJUHSYLHJ-OJDZSJEKSA-O. The full InChI is InChI=1S/C33H42F2N4O5S/c1-3-5-6-13-45(43,44)22-30(39-32(41)26-11-8-12-36-20-26)33(42)38-29(17-25-15-27(34)18-28(35)16-25)31(40)21-37-19-24-10-7-9-23(4-2)14-24/h7-12,14-16,18,20,29-31,37,40H,3-6,13,17,19,21-22H2,1-2H3,(H,38,42)(H,39,41)/p+1/t29-,30+,31+/m0/s1.
What are the key properties of [(2R,3S)-4-(3,5-difluorophenyl)-2-hydroxy-3-[[(2S)-3-pentylsulfonyl-2-(pyridine-3-carbonylamino)propanoyl]amino]butyl]-[(3-ethylphenyl)methyl]azanium?
[(2R,3S)-4-(3,5-difluorophenyl)-2-hydroxy-3-[[(2S)-3-pentylsulfonyl-2-(pyridine-3-carbonylamino)propanoyl]amino]butyl]-[(3-ethylphenyl)methyl]azanium has a molecular weight of 645.79 g/mol, XLogP of 2.48, 18 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S)-4-(3,5-difluorophenyl)-2-hydroxy-3-[[(2S)-3-pentylsulfonyl-2-(pyridine-3-carbonylamino)propanoyl]amino]butyl]-[(3-ethylphenyl)methyl]azanium is sourced from PubChem (CID 24916845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).