(2S,4R)-1-[2-(3-acetyl-6-diphenoxyphosphorylindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide

C36H31ClF2N3O6P — CID 118322253

IUPAC(2S,4R)-1-[2-(3-acetyl-6-diphenoxyphosphorylindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide
SMILESCC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)NCc2cccc(Cl)c2F)c2cc(P(=O)(Oc3ccccc3)Oc3ccccc3)ccc12
InChIInChI=1S/C36H31ClF2N3O6P/c1-23(43)30-21-41(22-34(44)42-20-25(38)17-33(42)36(45)40-19-24-9-8-14-31(37)35(24)39)32-18-28(15-16-29(30)32)49(46,47-26-10-4-2-5-11-26)48-27-12-6-3-7-13-27/h2-16,18,21,25,33H,17,19-20,22H2,1H3,(H,40,45)/t25-,33+/m1/s1
InChIKeyPFGXXASLNPFOFS-HPMVVLTCSA-N
MW706.08 g/mol
LogP6.87
Rot. Bonds11

About (2S,4R)-1-[2-(3-acetyl-6-diphenoxyphosphorylindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide

(2S,4R)-1-[2-(3-acetyl-6-diphenoxyphosphorylindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide (PubChem CID 118322253) has the molecular formula C36H31ClF2N3O6P and a molecular weight of 706.08 g/mol. Its IUPAC name is (2S,4R)-1-[2-(3-acetyl-6-diphenoxyphosphorylindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[2-(3-acetyl-6-diphenoxyphosphorylindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide
PubChem CID118322253
Molecular FormulaC36H31ClF2N3O6P
Molecular Weight706.08 g/mol
Exact Mass705.16
IUPAC Name(2S,4R)-1-[2-(3-acetyl-6-diphenoxyphosphorylindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide
SMILESCC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)NCc2cccc(Cl)c2F)c2cc(P(=O)(Oc3ccccc3)Oc3ccccc3)ccc12
InChIInChI=1S/C36H31ClF2N3O6P/c1-23(43)30-21-41(22-34(44)42-20-25(38)17-33(42)36(45)40-19-24-9-8-14-31(37)35(24)39)32-18-28(15-16-29(30)32)49(46,47-26-10-4-2-5-11-26)48-27-12-6-3-7-13-27/h2-16,18,21,25,33H,17,19-20,22H2,1H3,(H,40,45)/t25-,33+/m1/s1
InChIKeyPFGXXASLNPFOFS-HPMVVLTCSA-N
XLogP6.87
TPSA106.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500706.08
LogP ≤ 56.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[2-(3-acetyl-6-diphenoxyphosphorylindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[2-(3-acetyl-6-diphenoxyphosphorylindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide (CID 118322253) is (2S,4R)-1-[2-(3-acetyl-6-diphenoxyphosphorylindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-[2-(3-acetyl-6-diphenoxyphosphorylindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[2-(3-acetyl-6-diphenoxyphosphorylindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide is CC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)NCc2cccc(Cl)c2F)c2cc(P(=O)(Oc3ccccc3)Oc3ccccc3)ccc12.
What is the InChIKey of (2S,4R)-1-[2-(3-acetyl-6-diphenoxyphosphorylindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide?
The InChIKey is PFGXXASLNPFOFS-HPMVVLTCSA-N. The full InChI is InChI=1S/C36H31ClF2N3O6P/c1-23(43)30-21-41(22-34(44)42-20-25(38)17-33(42)36(45)40-19-24-9-8-14-31(37)35(24)39)32-18-28(15-16-29(30)32)49(46,47-26-10-4-2-5-11-26)48-27-12-6-3-7-13-27/h2-16,18,21,25,33H,17,19-20,22H2,1H3,(H,40,45)/t25-,33+/m1/s1.
What are the key properties of (2S,4R)-1-[2-(3-acetyl-6-diphenoxyphosphorylindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide?
(2S,4R)-1-[2-(3-acetyl-6-diphenoxyphosphorylindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide has a molecular weight of 706.08 g/mol, XLogP of 6.87, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[2-(3-acetyl-6-diphenoxyphosphorylindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide is sourced from PubChem (CID 118322253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).