2-[(2S,3S,5R)-3-azido-6-(4-fluoroanilino)-5-methyl-6-oxo-1-phenylhexan-2-yl]-3-hydroxy-N,N-dipropylisoindole-5-carboxamide

C34H39FN6O3 — CID 90934611

IUPAC2-[(2S,3S,5R)-3-azido-6-(4-fluoroanilino)-5-methyl-6-oxo-1-phenylhexan-2-yl]-3-hydroxy-N,N-dipropylisoindole-5-carboxamide
SMILESCCCN(CCC)C(=O)c1ccc2cn([C@@H](Cc3ccccc3)[C@H](C[C@@H](C)C(=O)Nc3ccc(F)cc3)N=[N+]=[N-])c(O)c2c1
InChIInChI=1S/C34H39FN6O3/c1-4-17-40(18-5-2)33(43)25-11-12-26-22-41(34(44)29(26)21-25)31(20-24-9-7-6-8-10-24)30(38-39-36)19-23(3)32(42)37-28-15-13-27(35)14-16-28/h6-16,21-23,30-31,44H,4-5,17-20H2,1-3H3,(H,37,42)/t23-,30+,31+/m1/s1
InChIKeyCXEMLEZWOVFWNK-VBDKILDKSA-N
MW598.72 g/mol
LogP7.88
Rot. Bonds14

About 2-[(2S,3S,5R)-3-azido-6-(4-fluoroanilino)-5-methyl-6-oxo-1-phenylhexan-2-yl]-3-hydroxy-N,N-dipropylisoindole-5-carboxamide

2-[(2S,3S,5R)-3-azido-6-(4-fluoroanilino)-5-methyl-6-oxo-1-phenylhexan-2-yl]-3-hydroxy-N,N-dipropylisoindole-5-carboxamide (PubChem CID 90934611) has the molecular formula C34H39FN6O3 and a molecular weight of 598.72 g/mol. Its IUPAC name is 2-[(2S,3S,5R)-3-azido-6-(4-fluoroanilino)-5-methyl-6-oxo-1-phenylhexan-2-yl]-3-hydroxy-N,N-dipropylisoindole-5-carboxamide.

Molecular Properties

Compound Name2-[(2S,3S,5R)-3-azido-6-(4-fluoroanilino)-5-methyl-6-oxo-1-phenylhexan-2-yl]-3-hydroxy-N,N-dipropylisoindole-5-carboxamide
PubChem CID90934611
Molecular FormulaC34H39FN6O3
Molecular Weight598.72 g/mol
Exact Mass598.31
IUPAC Name2-[(2S,3S,5R)-3-azido-6-(4-fluoroanilino)-5-methyl-6-oxo-1-phenylhexan-2-yl]-3-hydroxy-N,N-dipropylisoindole-5-carboxamide
SMILESCCCN(CCC)C(=O)c1ccc2cn([C@@H](Cc3ccccc3)[C@H](C[C@@H](C)C(=O)Nc3ccc(F)cc3)N=[N+]=[N-])c(O)c2c1
InChIInChI=1S/C34H39FN6O3/c1-4-17-40(18-5-2)33(43)25-11-12-26-22-41(34(44)29(26)21-25)31(20-24-9-7-6-8-10-24)30(38-39-36)19-23(3)32(42)37-28-15-13-27(35)14-16-28/h6-16,21-23,30-31,44H,4-5,17-20H2,1-3H3,(H,37,42)/t23-,30+,31+/m1/s1
InChIKeyCXEMLEZWOVFWNK-VBDKILDKSA-N
XLogP7.88
TPSA123.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.72
LogP ≤ 57.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S,3S,5R)-3-azido-6-(4-fluoroanilino)-5-methyl-6-oxo-1-phenylhexan-2-yl]-3-hydroxy-N,N-dipropylisoindole-5-carboxamide?
The IUPAC name of 2-[(2S,3S,5R)-3-azido-6-(4-fluoroanilino)-5-methyl-6-oxo-1-phenylhexan-2-yl]-3-hydroxy-N,N-dipropylisoindole-5-carboxamide (CID 90934611) is 2-[(2S,3S,5R)-3-azido-6-(4-fluoroanilino)-5-methyl-6-oxo-1-phenylhexan-2-yl]-3-hydroxy-N,N-dipropylisoindole-5-carboxamide.
What is the SMILES notation for 2-[(2S,3S,5R)-3-azido-6-(4-fluoroanilino)-5-methyl-6-oxo-1-phenylhexan-2-yl]-3-hydroxy-N,N-dipropylisoindole-5-carboxamide?
The canonical SMILES for 2-[(2S,3S,5R)-3-azido-6-(4-fluoroanilino)-5-methyl-6-oxo-1-phenylhexan-2-yl]-3-hydroxy-N,N-dipropylisoindole-5-carboxamide is CCCN(CCC)C(=O)c1ccc2cn([C@@H](Cc3ccccc3)[C@H](C[C@@H](C)C(=O)Nc3ccc(F)cc3)N=[N+]=[N-])c(O)c2c1.
What is the InChIKey of 2-[(2S,3S,5R)-3-azido-6-(4-fluoroanilino)-5-methyl-6-oxo-1-phenylhexan-2-yl]-3-hydroxy-N,N-dipropylisoindole-5-carboxamide?
The InChIKey is CXEMLEZWOVFWNK-VBDKILDKSA-N. The full InChI is InChI=1S/C34H39FN6O3/c1-4-17-40(18-5-2)33(43)25-11-12-26-22-41(34(44)29(26)21-25)31(20-24-9-7-6-8-10-24)30(38-39-36)19-23(3)32(42)37-28-15-13-27(35)14-16-28/h6-16,21-23,30-31,44H,4-5,17-20H2,1-3H3,(H,37,42)/t23-,30+,31+/m1/s1.
What are the key properties of 2-[(2S,3S,5R)-3-azido-6-(4-fluoroanilino)-5-methyl-6-oxo-1-phenylhexan-2-yl]-3-hydroxy-N,N-dipropylisoindole-5-carboxamide?
2-[(2S,3S,5R)-3-azido-6-(4-fluoroanilino)-5-methyl-6-oxo-1-phenylhexan-2-yl]-3-hydroxy-N,N-dipropylisoindole-5-carboxamide has a molecular weight of 598.72 g/mol, XLogP of 7.88, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,3S,5R)-3-azido-6-(4-fluoroanilino)-5-methyl-6-oxo-1-phenylhexan-2-yl]-3-hydroxy-N,N-dipropylisoindole-5-carboxamide is sourced from PubChem (CID 90934611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).